Na$_{3}$V$_{2}$(PO$_{4}$)$_{2}$F$_{3}$ (NVPF) Structure: A3B5C8D2E2_oC80_63_cg_c2f_2h_e_g-001
| Prototype | F$_{3}$Na$_{3}$O$_{8}$P$_{2}$V$_{2}$ |
| AFLOW prototype label | A3B5C8D2E2_oC80_63_cg_c2f_2h_e_g-001 |
| ICSD | 238515 |
| CCDC | 1709704 |
| Pearson symbol | oC80 |
| Space group number | 63 |
| Space group symbol | $Cmcm$ |
| AFLOW prototype command |
aflow --proto=A3B5C8D2E2_oC80_63_cg_c2f_2h_e_g-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak y_{2}, \allowbreak x_{3}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak x_{7}, \allowbreak y_{7}, \allowbreak x_{8}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak x_{9}, \allowbreak y_{9}, \allowbreak z_{9}$ |
- Na$_{3}$V$_{2}$(PO$_{4}$)$_{2}$F$_{3}$ (this structure) and NaV$_{2}$(PO$_{4}$)$_{2}$F$_{3}$ are repectively the fully charged and uncharged end points of an Na-ion positive electrode material.
- In addition to these structures, (Mukherjee, 2020) synthesized Na$_{3}$V$_{2}$(PO$_{4}$)$_{2}$F$_{3}$ in two new forms: a
flower
arrangement, NVPF-F and ahollow microsphere,
NVPF-S. - In the current example of fully charged Na$_{3}$V$_{2}$(PO$_{4}$)$_{2}$F$_{3}$ the Na II (8f) sites is 80% filled and the Na III (8f) site is 20% filled, giving the observed stoichiometry.
- (Bianchini, 2015) give the structure in the $Amam$ setting of space group #63. We used AFLOW to transform it to the standard $Cmcm$ setting, which swaps the $a$ and $c$ axes.
- The ICSD entry for this mixes the lattice constants for a previous paper with the Wyckoff positions of the current paper. We follow the blue entries in Supplimentary Table S1 of (Bianchini, 2015), so our results will not agree exactly with the ICSD.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $- y_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{1} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | F I |
| $\mathbf{B_{2}}$ | = | $y_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{1} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | F I |
| $\mathbf{B_{3}}$ | = | $- y_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $b y_{2} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4c) | Na I |
| $\mathbf{B_{4}}$ | = | $y_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- b y_{2} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (4c) | Na I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}$ | = | $a x_{3} \,\mathbf{\hat{x}}$ | (8e) | P I |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8e) | P I |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (8e) | P I |
| $\mathbf{B_{8}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8e) | P I |
| $\mathbf{B_{9}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8f) | Na II |
| $\mathbf{B_{10}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Na II |
| $\mathbf{B_{11}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Na II |
| $\mathbf{B_{12}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8f) | Na II |
| $\mathbf{B_{13}}$ | = | $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}+z_{5} \, \mathbf{a}_{3}$ | = | $b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8f) | Na III |
| $\mathbf{B_{14}}$ | = | $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- b y_{5} \,\mathbf{\hat{y}}+c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Na III |
| $\mathbf{B_{15}}$ | = | $- y_{5} \, \mathbf{a}_{1}+y_{5} \, \mathbf{a}_{2}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $b y_{5} \,\mathbf{\hat{y}}- c \left(z_{5} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | Na III |
| $\mathbf{B_{16}}$ | = | $y_{5} \, \mathbf{a}_{1}- y_{5} \, \mathbf{a}_{2}- z_{5} \, \mathbf{a}_{3}$ | = | $- b y_{5} \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8f) | Na III |
| $\mathbf{B_{17}}$ | = | $\left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} + y_{6}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | F II |
| $\mathbf{B_{18}}$ | = | $- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | F II |
| $\mathbf{B_{19}}$ | = | $- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | F II |
| $\mathbf{B_{20}}$ | = | $\left(x_{6} + y_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | F II |
| $\mathbf{B_{21}}$ | = | $\left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} + y_{7}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | V I |
| $\mathbf{B_{22}}$ | = | $- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | V I |
| $\mathbf{B_{23}}$ | = | $- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | V I |
| $\mathbf{B_{24}}$ | = | $\left(x_{7} + y_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | V I |
| $\mathbf{B_{25}}$ | = | $\left(x_{8} - y_{8}\right) \, \mathbf{a}_{1}+\left(x_{8} + y_{8}\right) \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{26}}$ | = | $- \left(x_{8} - y_{8}\right) \, \mathbf{a}_{1}- \left(x_{8} + y_{8}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{27}}$ | = | $- \left(x_{8} + y_{8}\right) \, \mathbf{a}_{1}- \left(x_{8} - y_{8}\right) \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{28}}$ | = | $\left(x_{8} + y_{8}\right) \, \mathbf{a}_{1}+\left(x_{8} - y_{8}\right) \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{29}}$ | = | $- \left(x_{8} - y_{8}\right) \, \mathbf{a}_{1}- \left(x_{8} + y_{8}\right) \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{30}}$ | = | $\left(x_{8} - y_{8}\right) \, \mathbf{a}_{1}+\left(x_{8} + y_{8}\right) \, \mathbf{a}_{2}- \left(z_{8} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}- c \left(z_{8} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{31}}$ | = | $\left(x_{8} + y_{8}\right) \, \mathbf{a}_{1}+\left(x_{8} - y_{8}\right) \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{8} \,\mathbf{\hat{x}}- b y_{8} \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{32}}$ | = | $- \left(x_{8} + y_{8}\right) \, \mathbf{a}_{1}- \left(x_{8} - y_{8}\right) \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- a x_{8} \,\mathbf{\hat{x}}+b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (16h) | O I |
| $\mathbf{B_{33}}$ | = | $\left(x_{9} - y_{9}\right) \, \mathbf{a}_{1}+\left(x_{9} + y_{9}\right) \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (16h) | O II |
| $\mathbf{B_{34}}$ | = | $- \left(x_{9} - y_{9}\right) \, \mathbf{a}_{1}- \left(x_{9} + y_{9}\right) \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16h) | O II |
| $\mathbf{B_{35}}$ | = | $- \left(x_{9} + y_{9}\right) \, \mathbf{a}_{1}- \left(x_{9} - y_{9}\right) \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16h) | O II |
| $\mathbf{B_{36}}$ | = | $\left(x_{9} + y_{9}\right) \, \mathbf{a}_{1}+\left(x_{9} - y_{9}\right) \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (16h) | O II |
| $\mathbf{B_{37}}$ | = | $- \left(x_{9} - y_{9}\right) \, \mathbf{a}_{1}- \left(x_{9} + y_{9}\right) \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (16h) | O II |
| $\mathbf{B_{38}}$ | = | $\left(x_{9} - y_{9}\right) \, \mathbf{a}_{1}+\left(x_{9} + y_{9}\right) \, \mathbf{a}_{2}- \left(z_{9} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}- c \left(z_{9} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16h) | O II |
| $\mathbf{B_{39}}$ | = | $\left(x_{9} + y_{9}\right) \, \mathbf{a}_{1}+\left(x_{9} - y_{9}\right) \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{9} \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (16h) | O II |
| $\mathbf{B_{40}}$ | = | $- \left(x_{9} + y_{9}\right) \, \mathbf{a}_{1}- \left(x_{9} - y_{9}\right) \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $- a x_{9} \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (16h) | O II |
References
- M. Bianchini, F. Fauth, N. Brisset, F. Weill, E. Suard, C. Masquelier, and L. Croguennec, Comprehensive Investigation of the Na$_{3}$V$_{2}$(PO$_{4}$)$_{2}$F$_{3}$-NaV$_{2}$(PO$_{4}$)$_{2}$F$_{3}$ System by Operando High Resolution Synchrotron X-ray Diffraction, Chem. Mater. 27, 3009–3020 (2015), doi:10.1021/acs.chemmater.5b00361.
- A. Mukherjee, T. Sharabani, R. Sharma, S. Okashy, and M. Noked, Effect of Crystal Structure and Morphology on Na$_{3}$V$_{2}$(PO$_{4}$)$_{2}$F$_{3}$ Performances for Na-Ion Batteries, Batteries & Supercaps 3, 510–518 (2020), doi:10.1002/batt.201900202.
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=A3B5C8D2E2_oC80_63_cg_c2f_2h_e_g --params=$a,b/a,c/a,y_{1},y_{2},x_{3},y_{4},z_{4},y_{5},z_{5},x_{6},y_{6},x_{7},y_{7},x_{8},y_{8},z_{8},x_{9},y_{9},z_{9}$