Cu$_{2}$Ta$_{4}$O$_{12}$ Structure: A3B12C4_oP38_47_bcdefg_uvwxyz_A-001
| Prototype | Cu$_{2}$Ta$_{4}$O$_{12}$ |
| AFLOW prototype label | A3B12C4_oP38_47_bcdefg_uvwxyz_A-001 |
| ICSD | 160741 |
| CCDC | 1677155 |
| Pearson symbol | oP38 |
| Space group number | 47 |
| Space group symbol | $Pmmm$ |
| AFLOW prototype command |
aflow --proto=A3B12C4_oP38_47_bcdefg_uvwxyz_A-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{1}, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak y_{8}, \allowbreak z_{8}, \allowbreak y_{9}, \allowbreak z_{9}, \allowbreak x_{10}, \allowbreak z_{10}, \allowbreak x_{11}, \allowbreak z_{11}, \allowbreak x_{12}, \allowbreak y_{12}, \allowbreak x_{13}, \allowbreak y_{13}$ |
- This structure is nearly cubic. An uncertainty of 0.2Å in the atomic positions transforms it into a structure resembling CaCu$_{3}$Mn$_{4}$O$_{12}$ with the calcium ions removed. This is a body-centered cubic structure in space group $Im\overline{3}$ #204.
- (Ebbinghaus, 2007) gives the stoichiometry of the sample as Cu$_{2+x}$Ta$_{4}$O$_{12+\delta}$, with x=0.125 and no information on $\delta$. This value of x indicates that about 72% of the copper sites are occupied. The published site-occupancy factors (SOF) do not add up to anything near this result. The ICSD uses a completely different set of SOF with occupations between 42 and 100%, yielding a final composition of Cu$_{3.976}$Ta$_{4}$O$_{12}$. The CIF associated with this page lists the ICSD SOF.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (8A) | Ta I |
| $\mathbf{B_{2}}$ | = | $- x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (8A) | Ta I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (8A) | Ta I |
| $\mathbf{B_{4}}$ | = | $x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (8A) | Ta I |
| $\mathbf{B_{5}}$ | = | $- x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (8A) | Ta I |
| $\mathbf{B_{6}}$ | = | $x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}- c z_{1} \,\mathbf{\hat{z}}$ | (8A) | Ta I |
| $\mathbf{B_{7}}$ | = | $x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (8A) | Ta I |
| $\mathbf{B_{8}}$ | = | $- x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (8A) | Ta I |
| $\mathbf{B_{9}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (1b) | Cu I |
| $\mathbf{B_{10}}$ | = | $\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1c) | Cu II |
| $\mathbf{B_{11}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1d) | Cu III |
| $\mathbf{B_{12}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}$ | (1e) | Cu IV |
| $\mathbf{B_{13}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (1f) | Cu V |
| $\mathbf{B_{14}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (1g) | Cu VI |
| $\mathbf{B_{15}}$ | = | $y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (4u) | O I |
| $\mathbf{B_{16}}$ | = | $- y_{8} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $- b y_{8} \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (4u) | O I |
| $\mathbf{B_{17}}$ | = | $y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (4u) | O I |
| $\mathbf{B_{18}}$ | = | $- y_{8} \, \mathbf{a}_{2}- z_{8} \, \mathbf{a}_{3}$ | = | $- b y_{8} \,\mathbf{\hat{y}}- c z_{8} \,\mathbf{\hat{z}}$ | (4u) | O I |
| $\mathbf{B_{19}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (4v) | O II |
| $\mathbf{B_{20}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (4v) | O II |
| $\mathbf{B_{21}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+y_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (4v) | O II |
| $\mathbf{B_{22}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- y_{9} \, \mathbf{a}_{2}- z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{9} \,\mathbf{\hat{y}}- c z_{9} \,\mathbf{\hat{z}}$ | (4v) | O II |
| $\mathbf{B_{23}}$ | = | $x_{10} \, \mathbf{a}_{1}+z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}+c z_{10} \,\mathbf{\hat{z}}$ | (4w) | O III |
| $\mathbf{B_{24}}$ | = | $- x_{10} \, \mathbf{a}_{1}+z_{10} \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}+c z_{10} \,\mathbf{\hat{z}}$ | (4w) | O III |
| $\mathbf{B_{25}}$ | = | $- x_{10} \, \mathbf{a}_{1}- z_{10} \, \mathbf{a}_{3}$ | = | $- a x_{10} \,\mathbf{\hat{x}}- c z_{10} \,\mathbf{\hat{z}}$ | (4w) | O III |
| $\mathbf{B_{26}}$ | = | $x_{10} \, \mathbf{a}_{1}- z_{10} \, \mathbf{a}_{3}$ | = | $a x_{10} \,\mathbf{\hat{x}}- c z_{10} \,\mathbf{\hat{z}}$ | (4w) | O III |
| $\mathbf{B_{27}}$ | = | $x_{11} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (4x) | O IV |
| $\mathbf{B_{28}}$ | = | $- x_{11} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (4x) | O IV |
| $\mathbf{B_{29}}$ | = | $- x_{11} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $- a x_{11} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (4x) | O IV |
| $\mathbf{B_{30}}$ | = | $x_{11} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}- z_{11} \, \mathbf{a}_{3}$ | = | $a x_{11} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- c z_{11} \,\mathbf{\hat{z}}$ | (4x) | O IV |
| $\mathbf{B_{31}}$ | = | $x_{12} \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}$ | = | $a x_{12} \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}$ | (4y) | O V |
| $\mathbf{B_{32}}$ | = | $- x_{12} \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}$ | = | $- a x_{12} \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}$ | (4y) | O V |
| $\mathbf{B_{33}}$ | = | $- x_{12} \, \mathbf{a}_{1}+y_{12} \, \mathbf{a}_{2}$ | = | $- a x_{12} \,\mathbf{\hat{x}}+b y_{12} \,\mathbf{\hat{y}}$ | (4y) | O V |
| $\mathbf{B_{34}}$ | = | $x_{12} \, \mathbf{a}_{1}- y_{12} \, \mathbf{a}_{2}$ | = | $a x_{12} \,\mathbf{\hat{x}}- b y_{12} \,\mathbf{\hat{y}}$ | (4y) | O V |
| $\mathbf{B_{35}}$ | = | $x_{13} \, \mathbf{a}_{1}+y_{13} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4z) | O VI |
| $\mathbf{B_{36}}$ | = | $- x_{13} \, \mathbf{a}_{1}- y_{13} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4z) | O VI |
| $\mathbf{B_{37}}$ | = | $- x_{13} \, \mathbf{a}_{1}+y_{13} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{13} \,\mathbf{\hat{x}}+b y_{13} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4z) | O VI |
| $\mathbf{B_{38}}$ | = | $x_{13} \, \mathbf{a}_{1}- y_{13} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{13} \,\mathbf{\hat{x}}- b y_{13} \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4z) | O VI |
References
- S. G. Ebbinghaus, Influence of composition and thermal treatment on the properties of Cu$_{2+x}$Ta$_{4}$O$_{12}+\delta$, Prog. Solid State Chem. 35, 421–431 (2007), doi:10.1016/j.progsolidstchem.2007.01.032.
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=A3B12C4_oP38_47_bcdefg_uvwxyz_A --params=$a,b/a,c/a,x_{1},y_{1},z_{1},y_{8},z_{8},y_{9},z_{9},x_{10},z_{10},x_{11},z_{11},x_{12},y_{12},x_{13},y_{13}$