Ba$_{5}$(Ir,Ru)$_{3}$O$_{12}$ [Ba$_{5}$IrRu$_{2}$O$_{12}$] Structure: A5BC12D2_oP80_62_5c_c_4c4d_2c-001
| Prototype | Ba$_{5}$IrO$_{12}$Ru$_{2}$ |
| AFLOW prototype label | A5BC12D2_oP80_62_5c_c_4c4d_2c-001 |
| ICSD | 6718 |
| CCDC | 1629201 |
| Pearson symbol | oP80 |
| Space group number | 62 |
| Space group symbol | $Pnma$ |
| AFLOW prototype command |
aflow --proto=A5BC12D2_oP80_62_5c_c_4c4d_2c-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak z_{6}, \allowbreak x_{7}, \allowbreak z_{7}, \allowbreak x_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak z_{12}, \allowbreak x_{13}, \allowbreak y_{13}, \allowbreak z_{13}, \allowbreak x_{14}, \allowbreak y_{14}, \allowbreak z_{14}, \allowbreak x_{15}, \allowbreak y_{15}, \allowbreak z_{15}, \allowbreak x_{16}, \allowbreak y_{16}, \allowbreak z_{16}$ |
Other compounds with this structure
Ba$_{5}$(Ru$_{2.8}$P$_{0.2}$)$_{3}$O$_{12}$
- The iridium and ruthenium sites atoms are alloyed on three sites:
- The Ir I site is Ir$_{0.825}$Ru$_{0.175}$
- The Ru I site is Ir$_{0.350}$Ru$_{0.650}$
- The Ru II site is Ir$_{0.325}$Ru$_{0.675}$.
- This gives the nominal composition Ba$_{5}$Ir$_{1.5}$Ru$_{1.5}$O$_{12}$. For purposes of illustration and labeling we fill each Wyckoff position with the dominant species.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4c) | Ba I |
| $\mathbf{B_{2}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (4c) | Ba I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba I |
| $\mathbf{B_{5}}$ | = | $x_{2} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4c) | Ba II |
| $\mathbf{B_{6}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba II |
| $\mathbf{B_{7}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{2} \,\mathbf{\hat{z}}$ | (4c) | Ba II |
| $\mathbf{B_{8}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba II |
| $\mathbf{B_{9}}$ | = | $x_{3} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4c) | Ba III |
| $\mathbf{B_{10}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba III |
| $\mathbf{B_{11}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{3} \,\mathbf{\hat{z}}$ | (4c) | Ba III |
| $\mathbf{B_{12}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba III |
| $\mathbf{B_{13}}$ | = | $x_{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4c) | Ba IV |
| $\mathbf{B_{14}}$ | = | $- \left(x_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{4} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba IV |
| $\mathbf{B_{15}}$ | = | $- x_{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (4c) | Ba IV |
| $\mathbf{B_{16}}$ | = | $\left(x_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{4} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba IV |
| $\mathbf{B_{17}}$ | = | $x_{5} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (4c) | Ba V |
| $\mathbf{B_{18}}$ | = | $- \left(x_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba V |
| $\mathbf{B_{19}}$ | = | $- x_{5} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (4c) | Ba V |
| $\mathbf{B_{20}}$ | = | $\left(x_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ba V |
| $\mathbf{B_{21}}$ | = | $x_{6} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{6} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (4c) | Ir I |
| $\mathbf{B_{22}}$ | = | $- \left(x_{6} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ir I |
| $\mathbf{B_{23}}$ | = | $- x_{6} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{6} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{6} \,\mathbf{\hat{z}}$ | (4c) | Ir I |
| $\mathbf{B_{24}}$ | = | $\left(x_{6} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{6} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{6} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ir I |
| $\mathbf{B_{25}}$ | = | $x_{7} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{26}}$ | = | $- \left(x_{7} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{7} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{27}}$ | = | $- x_{7} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{7} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{7} \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{28}}$ | = | $\left(x_{7} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{7} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{7} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{7} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O I |
| $\mathbf{B_{29}}$ | = | $x_{8} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (4c) | O II |
| $\mathbf{B_{30}}$ | = | $- \left(x_{8} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{8} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O II |
| $\mathbf{B_{31}}$ | = | $- x_{8} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (4c) | O II |
| $\mathbf{B_{32}}$ | = | $\left(x_{8} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{8} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O II |
| $\mathbf{B_{33}}$ | = | $x_{9} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (4c) | O III |
| $\mathbf{B_{34}}$ | = | $- \left(x_{9} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{9} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O III |
| $\mathbf{B_{35}}$ | = | $- x_{9} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (4c) | O III |
| $\mathbf{B_{36}}$ | = | $\left(x_{9} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{9} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O III |
| $\mathbf{B_{37}}$ | = | $x_{10} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (4c) | O IV |
| $\mathbf{B_{38}}$ | = | $- \left(x_{10} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{10} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O IV |
| $\mathbf{B_{39}}$ | = | $- x_{10} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{10} \,\mathbf{\hat{z}}$ | (4c) | O IV |
| $\mathbf{B_{40}}$ | = | $\left(x_{10} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{10} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{10} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{10} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | O IV |
| $\mathbf{B_{41}}$ | = | $x_{11} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (4c) | Ru I |
| $\mathbf{B_{42}}$ | = | $- \left(x_{11} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{11} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{11} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ru I |
| $\mathbf{B_{43}}$ | = | $- x_{11} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (4c) | Ru I |
| $\mathbf{B_{44}}$ | = | $\left(x_{11} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{11} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{11} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{11} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ru I |
| $\mathbf{B_{45}}$ | = | $x_{12} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $a x_{12} \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (4c) | Ru II |
| $\mathbf{B_{46}}$ | = | $- \left(x_{12} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\left(z_{12} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{12} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}+c \left(z_{12} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ru II |
| $\mathbf{B_{47}}$ | = | $- x_{12} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- a x_{12} \,\mathbf{\hat{x}}+\frac{3}{4}b \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (4c) | Ru II |
| $\mathbf{B_{48}}$ | = | $\left(x_{12} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}- \left(z_{12} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{12} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{4}b \,\mathbf{\hat{y}}- c \left(z_{12} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (4c) | Ru II |
| $\mathbf{B_{49}}$ | = | $x_{13} \, \mathbf{a}_{1}+y_{13} \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (8d) | O V |
| $\mathbf{B_{50}}$ | = | $- \left(x_{13} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{13} \, \mathbf{a}_{2}+\left(z_{13} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{13} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}+c \left(z_{13} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O V |
| $\mathbf{B_{51}}$ | = | $- x_{13} \, \mathbf{a}_{1}+\left(y_{13} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{13} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}+b \left(y_{13} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{13} \,\mathbf{\hat{z}}$ | (8d) | O V |
| $\mathbf{B_{52}}$ | = | $\left(x_{13} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{13} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{13} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{13} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{13} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{13} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O V |
| $\mathbf{B_{53}}$ | = | $- x_{13} \, \mathbf{a}_{1}- y_{13} \, \mathbf{a}_{2}- z_{13} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}- c z_{13} \,\mathbf{\hat{z}}$ | (8d) | O V |
| $\mathbf{B_{54}}$ | = | $\left(x_{13} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{13} \, \mathbf{a}_{2}- \left(z_{13} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{13} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}- c \left(z_{13} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O V |
| $\mathbf{B_{55}}$ | = | $x_{13} \, \mathbf{a}_{1}- \left(y_{13} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}- b \left(y_{13} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (8d) | O V |
| $\mathbf{B_{56}}$ | = | $- \left(x_{13} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{13} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{13} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{13} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{13} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{13} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O V |
| $\mathbf{B_{57}}$ | = | $x_{14} \, \mathbf{a}_{1}+y_{14} \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $a x_{14} \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}+c z_{14} \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{58}}$ | = | $- \left(x_{14} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{14} \, \mathbf{a}_{2}+\left(z_{14} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{14} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}+c \left(z_{14} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{59}}$ | = | $- x_{14} \, \mathbf{a}_{1}+\left(y_{14} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{14} \, \mathbf{a}_{3}$ | = | $- a x_{14} \,\mathbf{\hat{x}}+b \left(y_{14} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{14} \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{60}}$ | = | $\left(x_{14} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{14} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{14} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{14} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{14} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{14} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{61}}$ | = | $- x_{14} \, \mathbf{a}_{1}- y_{14} \, \mathbf{a}_{2}- z_{14} \, \mathbf{a}_{3}$ | = | $- a x_{14} \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}- c z_{14} \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{62}}$ | = | $\left(x_{14} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{14} \, \mathbf{a}_{2}- \left(z_{14} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{14} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}- c \left(z_{14} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{63}}$ | = | $x_{14} \, \mathbf{a}_{1}- \left(y_{14} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $a x_{14} \,\mathbf{\hat{x}}- b \left(y_{14} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{14} \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{64}}$ | = | $- \left(x_{14} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{14} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{14} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{14} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{14} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{14} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VI |
| $\mathbf{B_{65}}$ | = | $x_{15} \, \mathbf{a}_{1}+y_{15} \, \mathbf{a}_{2}+z_{15} \, \mathbf{a}_{3}$ | = | $a x_{15} \,\mathbf{\hat{x}}+b y_{15} \,\mathbf{\hat{y}}+c z_{15} \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{66}}$ | = | $- \left(x_{15} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{15} \, \mathbf{a}_{2}+\left(z_{15} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{15} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{15} \,\mathbf{\hat{y}}+c \left(z_{15} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{67}}$ | = | $- x_{15} \, \mathbf{a}_{1}+\left(y_{15} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{15} \, \mathbf{a}_{3}$ | = | $- a x_{15} \,\mathbf{\hat{x}}+b \left(y_{15} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{15} \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{68}}$ | = | $\left(x_{15} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{15} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{15} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{15} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{15} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{15} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{69}}$ | = | $- x_{15} \, \mathbf{a}_{1}- y_{15} \, \mathbf{a}_{2}- z_{15} \, \mathbf{a}_{3}$ | = | $- a x_{15} \,\mathbf{\hat{x}}- b y_{15} \,\mathbf{\hat{y}}- c z_{15} \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{70}}$ | = | $\left(x_{15} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{15} \, \mathbf{a}_{2}- \left(z_{15} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{15} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{15} \,\mathbf{\hat{y}}- c \left(z_{15} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{71}}$ | = | $x_{15} \, \mathbf{a}_{1}- \left(y_{15} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{15} \, \mathbf{a}_{3}$ | = | $a x_{15} \,\mathbf{\hat{x}}- b \left(y_{15} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{15} \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{72}}$ | = | $- \left(x_{15} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{15} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{15} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{15} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{15} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{15} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VII |
| $\mathbf{B_{73}}$ | = | $x_{16} \, \mathbf{a}_{1}+y_{16} \, \mathbf{a}_{2}+z_{16} \, \mathbf{a}_{3}$ | = | $a x_{16} \,\mathbf{\hat{x}}+b y_{16} \,\mathbf{\hat{y}}+c z_{16} \,\mathbf{\hat{z}}$ | (8d) | O VIII |
| $\mathbf{B_{74}}$ | = | $- \left(x_{16} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{16} \, \mathbf{a}_{2}+\left(z_{16} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{16} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{16} \,\mathbf{\hat{y}}+c \left(z_{16} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VIII |
| $\mathbf{B_{75}}$ | = | $- x_{16} \, \mathbf{a}_{1}+\left(y_{16} + \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{16} \, \mathbf{a}_{3}$ | = | $- a x_{16} \,\mathbf{\hat{x}}+b \left(y_{16} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- c z_{16} \,\mathbf{\hat{z}}$ | (8d) | O VIII |
| $\mathbf{B_{76}}$ | = | $\left(x_{16} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{16} - \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{16} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{16} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b \left(y_{16} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- c \left(z_{16} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VIII |
| $\mathbf{B_{77}}$ | = | $- x_{16} \, \mathbf{a}_{1}- y_{16} \, \mathbf{a}_{2}- z_{16} \, \mathbf{a}_{3}$ | = | $- a x_{16} \,\mathbf{\hat{x}}- b y_{16} \,\mathbf{\hat{y}}- c z_{16} \,\mathbf{\hat{z}}$ | (8d) | O VIII |
| $\mathbf{B_{78}}$ | = | $\left(x_{16} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{16} \, \mathbf{a}_{2}- \left(z_{16} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{16} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{16} \,\mathbf{\hat{y}}- c \left(z_{16} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VIII |
| $\mathbf{B_{79}}$ | = | $x_{16} \, \mathbf{a}_{1}- \left(y_{16} - \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{16} \, \mathbf{a}_{3}$ | = | $a x_{16} \,\mathbf{\hat{x}}- b \left(y_{16} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+c z_{16} \,\mathbf{\hat{z}}$ | (8d) | O VIII |
| $\mathbf{B_{80}}$ | = | $- \left(x_{16} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{16} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{16} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{16} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b \left(y_{16} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+c \left(z_{16} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8d) | O VIII |
References
- C. Land and H. Müller-Buschbaum, Ba$_{5}$(Ir, Ru)$_{3}$O$_{12}$: Eine neue Kristallstruktur mit isolierten Oktaedertripeln, Z. Anorganische und Allgemeine Chemie 580, 71–77 (1990), doi:10.1002/zaac.19905800109.
Found in
- C. Dussarrat, F. Grasset, R. Bontchev, and J. Darriet, Crystal structures and magnetic properties of Ba$_{4}$Ru$_{3}$O$_{10}$ and Ba$_{5}$Ru$_{3}$O$_{12}$, J. Alloys Compd. 233, 15–22 (1996), doi:10.1016/0925-8388(96)80029-6.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A5BC12D2_oP80_62_5c_c_4c4d_2c --params=$a,b/a,c/a,x_{1},z_{1},x_{2},z_{2},x_{3},z_{3},x_{4},z_{4},x_{5},z_{5},x_{6},z_{6},x_{7},z_{7},x_{8},z_{8},x_{9},z_{9},x_{10},z_{10},x_{11},z_{11},x_{12},z_{12},x_{13},y_{13},z_{13},x_{14},y_{14},z_{14},x_{15},y_{15},z_{15},x_{16},y_{16},z_{16}$