BaIr$_{2}$Ge$_{7}$ Structure: AB9C2_oC96_65_acg_ghoq3r_2g2h-001
| Prototype | BaGe$_{7}$Ir$_{2}$ |
| AFLOW prototype label | AB9C2_oC96_65_acg_ghoq3r_2g2h-001 |
| ICSD | 194234 |
| CCDC | 1702930 |
| Pearson symbol | oC96 |
| Space group number | 65 |
| Space group symbol | $Cmmm$ |
| AFLOW prototype command |
aflow --proto=AB9C2_oC96_65_acg_ghoq3r_2g2h-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak x_{6}, \allowbreak x_{7}, \allowbreak x_{8}, \allowbreak x_{9}, \allowbreak x_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak y_{11}, \allowbreak x_{12}, \allowbreak y_{12}, \allowbreak z_{12}, \allowbreak x_{13}, \allowbreak y_{13}, \allowbreak z_{13}, \allowbreak x_{14}, \allowbreak y_{14}, \allowbreak z_{14}$ |
- BaIr$_{2}$Ge$_{7}$ and Ba$_{3}$Ir$_{4}$Ge$_{16}$ are structures with the barium atoms surrounded by germanium rings and germanium-iridium cages. They are superconducting at 2.5 and 5.2K, respectively.
- (Ishida, 2014), wishing to present the structure with the long axis in the $\hat{z}$ direction, give the structural data for BaIr$_{2}$Ge$_{7}$ in the $Ammm$ setting of space group #65. We used AFLOW to transform this to the standard $Cmmm$ setting. This rotates the lattice 90$^\circ$ about the y-axis. In addition the origin was translated by 1/2\,b\,$\hat{y}$, moving the first barium atom from the (2b) site to the origin at the (2a) site.
- The Ge VI and Ge VII (16r) sites are only half-occupied, leading to the observed stoichiometry.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Ba I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (2c) | Ba II |
| $\mathbf{B_{3}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}$ | = | $a x_{3} \,\mathbf{\hat{x}}$ | (4g) | Ba III |
| $\mathbf{B_{4}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (4g) | Ba III |
| $\mathbf{B_{5}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}$ | = | $a x_{4} \,\mathbf{\hat{x}}$ | (4g) | Ge I |
| $\mathbf{B_{6}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}$ | = | $- a x_{4} \,\mathbf{\hat{x}}$ | (4g) | Ge I |
| $\mathbf{B_{7}}$ | = | $x_{5} \, \mathbf{a}_{1}+x_{5} \, \mathbf{a}_{2}$ | = | $a x_{5} \,\mathbf{\hat{x}}$ | (4g) | Ir I |
| $\mathbf{B_{8}}$ | = | $- x_{5} \, \mathbf{a}_{1}- x_{5} \, \mathbf{a}_{2}$ | = | $- a x_{5} \,\mathbf{\hat{x}}$ | (4g) | Ir I |
| $\mathbf{B_{9}}$ | = | $x_{6} \, \mathbf{a}_{1}+x_{6} \, \mathbf{a}_{2}$ | = | $a x_{6} \,\mathbf{\hat{x}}$ | (4g) | Ir II |
| $\mathbf{B_{10}}$ | = | $- x_{6} \, \mathbf{a}_{1}- x_{6} \, \mathbf{a}_{2}$ | = | $- a x_{6} \,\mathbf{\hat{x}}$ | (4g) | Ir II |
| $\mathbf{B_{11}}$ | = | $x_{7} \, \mathbf{a}_{1}+x_{7} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Ge II |
| $\mathbf{B_{12}}$ | = | $- x_{7} \, \mathbf{a}_{1}- x_{7} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Ge II |
| $\mathbf{B_{13}}$ | = | $x_{8} \, \mathbf{a}_{1}+x_{8} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Ir III |
| $\mathbf{B_{14}}$ | = | $- x_{8} \, \mathbf{a}_{1}- x_{8} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Ir III |
| $\mathbf{B_{15}}$ | = | $x_{9} \, \mathbf{a}_{1}+x_{9} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Ir IV |
| $\mathbf{B_{16}}$ | = | $- x_{9} \, \mathbf{a}_{1}- x_{9} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4h) | Ir IV |
| $\mathbf{B_{17}}$ | = | $x_{10} \, \mathbf{a}_{1}+x_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}+c z_{10} \,\mathbf{\hat{z}}$ | (8o) | Ge III |
| $\mathbf{B_{18}}$ | = | $- x_{10} \, \mathbf{a}_{1}- x_{10} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}+c z_{10} \,\mathbf{\hat{z}}$ | (8o) | Ge III |
| $\mathbf{B_{19}}$ | = | $- x_{10} \, \mathbf{a}_{1}- x_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}- c z_{10} \,\mathbf{\hat{z}}$ | (8o) | Ge III |
| $\mathbf{B_{20}}$ | = | $x_{10} \, \mathbf{a}_{1}+x_{10} \, \mathbf{a}_{2}- z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}- c z_{10} \,\mathbf{\hat{z}}$ | (8o) | Ge III |
| $\mathbf{B_{21}}$ | = | $\left(x_{11} - y_{11}\right) \, \mathbf{a}_{1}+\left(x_{11} + y_{11}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8q) | Ge IV |
| $\mathbf{B_{22}}$ | = | $- \left(x_{11} - y_{11}\right) \, \mathbf{a}_{1}- \left(x_{11} + y_{11}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8q) | Ge IV |
| $\mathbf{B_{23}}$ | = | $- \left(x_{11} + y_{11}\right) \, \mathbf{a}_{1}- \left(x_{11} - y_{11}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}+b y_{11} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8q) | Ge IV |
| $\mathbf{B_{24}}$ | = | $\left(x_{11} + y_{11}\right) \, \mathbf{a}_{1}+\left(x_{11} - y_{11}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}- b y_{11} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8q) | Ge IV |
| $\mathbf{B_{25}}$ | = | $\left(x_{12} - y_{12}\right) \, \mathbf{a}_{1}+\left(x_{12} + y_{12}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $a x_{12} \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (16r) | Ge V |
| $\mathbf{B_{26}}$ | = | $- \left(x_{12} - y_{12}\right) \, \mathbf{a}_{1}- \left(x_{12} + y_{12}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $- a x_{12} \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (16r) | Ge V |
| $\mathbf{B_{27}}$ | = | $- \left(x_{12} + y_{12}\right) \, \mathbf{a}_{1}- \left(x_{12} - y_{12}\right) \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- a x_{12} \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (16r) | Ge V |
| $\mathbf{B_{28}}$ | = | $\left(x_{12} + y_{12}\right) \, \mathbf{a}_{1}+\left(x_{12} - y_{12}\right) \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $a x_{12} \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (16r) | Ge V |
| $\mathbf{B_{29}}$ | = | $- \left(x_{12} - y_{12}\right) \, \mathbf{a}_{1}- \left(x_{12} + y_{12}\right) \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $- a x_{12} \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (16r) | Ge V |
| $\mathbf{B_{30}}$ | = | $\left(x_{12} - y_{12}\right) \, \mathbf{a}_{1}+\left(x_{12} + y_{12}\right) \, \mathbf{a}_{2}- z_{12} \, \mathbf{a}_{3}$ | = | $a x_{12} \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}- c z_{12} \,\mathbf{\hat{z}}$ | (16r) | Ge V |
| $\mathbf{B_{31}}$ | = | $\left(x_{12} + y_{12}\right) \, \mathbf{a}_{1}+\left(x_{12} - y_{12}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $a x_{12} \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (16r) | Ge V |
| $\mathbf{B_{32}}$ | = | $- \left(x_{12} + y_{12}\right) \, \mathbf{a}_{1}- \left(x_{12} - y_{12}\right) \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $- a x_{12} \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (16r) | Ge V |
| $\mathbf{B_{33}}$ | = | $\left(x_{13} - y_{13}\right) \, \mathbf{a}_{1}+\left(x_{13} + y_{13}\right) \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (16r) | Ge VI |
| $\mathbf{B_{34}}$ | = | $- \left(x_{13} - y_{13}\right) \, \mathbf{a}_{1}- \left(x_{13} + y_{13}\right) \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (16r) | Ge VI |
| $\mathbf{B_{35}}$ | = | $- \left(x_{13} + y_{13}\right) \, \mathbf{a}_{1}- \left(x_{13} - y_{13}\right) \, \mathbf{a}_{2}- z_{13} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}- c z_{13} \,\mathbf{\hat{z}}$ | (16r) | Ge VI |
| $\mathbf{B_{36}}$ | = | $\left(x_{13} + y_{13}\right) \, \mathbf{a}_{1}+\left(x_{13} - y_{13}\right) \, \mathbf{a}_{2}- z_{13} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}- c z_{13} \,\mathbf{\hat{z}}$ | (16r) | Ge VI |
| $\mathbf{B_{37}}$ | = | $- \left(x_{13} - y_{13}\right) \, \mathbf{a}_{1}- \left(x_{13} + y_{13}\right) \, \mathbf{a}_{2}- z_{13} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}- c z_{13} \,\mathbf{\hat{z}}$ | (16r) | Ge VI |
| $\mathbf{B_{38}}$ | = | $\left(x_{13} - y_{13}\right) \, \mathbf{a}_{1}+\left(x_{13} + y_{13}\right) \, \mathbf{a}_{2}- z_{13} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}- c z_{13} \,\mathbf{\hat{z}}$ | (16r) | Ge VI |
| $\mathbf{B_{39}}$ | = | $\left(x_{13} + y_{13}\right) \, \mathbf{a}_{1}+\left(x_{13} - y_{13}\right) \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (16r) | Ge VI |
| $\mathbf{B_{40}}$ | = | $- \left(x_{13} + y_{13}\right) \, \mathbf{a}_{1}- \left(x_{13} - y_{13}\right) \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (16r) | Ge VI |
| $\mathbf{B_{41}}$ | = | $\left(x_{14} - y_{14}\right) \, \mathbf{a}_{1}+\left(x_{14} + y_{14}\right) \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $a x_{14} \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}+c z_{14} \,\mathbf{\hat{z}}$ | (16r) | Ge VII |
| $\mathbf{B_{42}}$ | = | $- \left(x_{14} - y_{14}\right) \, \mathbf{a}_{1}- \left(x_{14} + y_{14}\right) \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $- a x_{14} \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}+c z_{14} \,\mathbf{\hat{z}}$ | (16r) | Ge VII |
| $\mathbf{B_{43}}$ | = | $- \left(x_{14} + y_{14}\right) \, \mathbf{a}_{1}- \left(x_{14} - y_{14}\right) \, \mathbf{a}_{2}- z_{14} \, \mathbf{a}_{3}$ | = | $- a x_{14} \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}- c z_{14} \,\mathbf{\hat{z}}$ | (16r) | Ge VII |
| $\mathbf{B_{44}}$ | = | $\left(x_{14} + y_{14}\right) \, \mathbf{a}_{1}+\left(x_{14} - y_{14}\right) \, \mathbf{a}_{2}- z_{14} \, \mathbf{a}_{3}$ | = | $a x_{14} \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}- c z_{14} \,\mathbf{\hat{z}}$ | (16r) | Ge VII |
| $\mathbf{B_{45}}$ | = | $- \left(x_{14} - y_{14}\right) \, \mathbf{a}_{1}- \left(x_{14} + y_{14}\right) \, \mathbf{a}_{2}- z_{14} \, \mathbf{a}_{3}$ | = | $- a x_{14} \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}- c z_{14} \,\mathbf{\hat{z}}$ | (16r) | Ge VII |
| $\mathbf{B_{46}}$ | = | $\left(x_{14} - y_{14}\right) \, \mathbf{a}_{1}+\left(x_{14} + y_{14}\right) \, \mathbf{a}_{2}- z_{14} \, \mathbf{a}_{3}$ | = | $a x_{14} \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}- c z_{14} \,\mathbf{\hat{z}}$ | (16r) | Ge VII |
| $\mathbf{B_{47}}$ | = | $\left(x_{14} + y_{14}\right) \, \mathbf{a}_{1}+\left(x_{14} - y_{14}\right) \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $a x_{14} \,\mathbf{\hat{x}}- b y_{14} \,\mathbf{\hat{y}}+c z_{14} \,\mathbf{\hat{z}}$ | (16r) | Ge VII |
| $\mathbf{B_{48}}$ | = | $- \left(x_{14} + y_{14}\right) \, \mathbf{a}_{1}- \left(x_{14} - y_{14}\right) \, \mathbf{a}_{2}+z_{14} \, \mathbf{a}_{3}$ | = | $- a x_{14} \,\mathbf{\hat{x}}+b y_{14} \,\mathbf{\hat{y}}+c z_{14} \,\mathbf{\hat{z}}$ | (16r) | Ge VII |
References
- S. Ishida, Y. Yanagi, K. Oka, K. Kataoka, H. Fujihisa, H. Kito, Y. Yoshida, A. Iyo, I. Hase, Y. Gotoh, and H. Eisaki, Crystal Structure and Superconductivity of BaIr$_{2}$Ge$_{7}$ and Ba$_{3}$Ir$_{4}$Ge$_{16}$ with Two-Dimensional Ba-Ge Networks, J. Am. Chem. Soc. 136, 5245–5248 (2014), doi:10.1021/ja5011527.
Found in
- C. Pei, T. Ying, Y. Zhao, L. Gao, W. Cao, C. Li, H. Hosono, and Y. Qi, Pressure-induced reemergence of superconductivity in BaIr$_{2}$Ge$_{7}$ and Ba$_{3}$Ir$_{4}$Ge$_{16}$ with cage structures, Matter Radiat. Extremes 7, 038404 (2022), doi:10.1063/5.0088235.
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=AB9C2_oC96_65_acg_ghoq3r_2g2h --params=$a,b/a,c/a,x_{3},x_{4},x_{5},x_{6},x_{7},x_{8},x_{9},x_{10},z_{10},x_{11},y_{11},x_{12},y_{12},z_{12},x_{13},y_{13},z_{13},x_{14},y_{14},z_{14}$