High Temperature Metastable VO$_{2}$ Structure: A2B_tI24_87_2h_h-001
| Prototype | O$_{2}$V |
| AFLOW prototype label | A2B_tI24_87_2h_h-001 |
| ICSD | 51214 |
| Pearson symbol | tI24 |
| Space group number | 87 |
| Space group symbol | $I4/m$ |
| AFLOW prototype command |
aflow --proto=A2B_tI24_87_2h_h-001
--params=$a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak y_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak x_{3}, \allowbreak y_{3}$ |
- While the ground state of VO$_{2}$ is similar to baddeleyite ($C43$) (Villars, 2018), there are several metastable states (Oka, 1998), including this structure, seen at 473K, and another tetragonal structure seen at 298K.
- It has also been seen in the arsenopyrite $E0_{7}$ structure.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $y_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+\left(x_{1} + y_{1}\right) \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a y_{1} \,\mathbf{\hat{y}}$ | (8h) | O I |
| $\mathbf{B_{2}}$ | = | $- y_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}- \left(x_{1} + y_{1}\right) \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- a y_{1} \,\mathbf{\hat{y}}$ | (8h) | O I |
| $\mathbf{B_{3}}$ | = | $x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\left(x_{1} - y_{1}\right) \, \mathbf{a}_{3}$ | = | $- a y_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}$ | (8h) | O I |
| $\mathbf{B_{4}}$ | = | $- x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}- \left(x_{1} - y_{1}\right) \, \mathbf{a}_{3}$ | = | $a y_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}$ | (8h) | O I |
| $\mathbf{B_{5}}$ | = | $y_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+\left(x_{2} + y_{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{y}}$ | (8h) | O II |
| $\mathbf{B_{6}}$ | = | $- y_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- \left(x_{2} + y_{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{y}}$ | (8h) | O II |
| $\mathbf{B_{7}}$ | = | $x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\left(x_{2} - y_{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}$ | (8h) | O II |
| $\mathbf{B_{8}}$ | = | $- x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}- \left(x_{2} - y_{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}$ | (8h) | O II |
| $\mathbf{B_{9}}$ | = | $y_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\left(x_{3} + y_{3}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}$ | (8h) | V I |
| $\mathbf{B_{10}}$ | = | $- y_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}$ | (8h) | V I |
| $\mathbf{B_{11}}$ | = | $x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}$ | (8h) | V I |
| $\mathbf{B_{12}}$ | = | $- x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}$ | (8h) | V I |
References
- Y. Oka, S. Sato, T. Yao, and N. Yamamoto, Crystal Structures and Transition Mechanism of VO$_{2}$ (A), J. Solid State Chem. 141, 594–598 (1998), doi:10.1006/jssc.1998.8025.
- P. Villars, H. Okamoto, and K. Cenzual, eds., ASM Alloy Phase Diagram Database (ASM International, 2018), chap. Oxygen-Vanadium Binary Phase Diagram (1990 Wriedt H.A.). Copyright © 2006-2018 ASM International.
Prototype Generator
aflow --proto=A2B_tI24_87_2h_h --params=$a,c/a,x_{1},y_{1},x_{2},y_{2},x_{3},y_{3}$