Gd$_{2}$CuO$_{4}$ Structure: AB2C4_oC28_64_a_d_ef-001
| Prototype | CuGd$_{2}$O$_{4}$ |
| AFLOW prototype label | AB2C4_oC28_64_a_d_ef-001 |
| ICSD | 75425 |
| Pearson symbol | oC28 |
| Space group number | 64 |
| Space group symbol | $Cmce$ |
| AFLOW prototype command |
aflow --proto=AB2C4_oC28_64_a_d_ef-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{2}, \allowbreak y_{3}, \allowbreak y_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
Eu$_{2}$CuO$_{4}$
- This is a slight orthorhombic distortion of the Nd$_{2}$CuO$_{4}$ structure, and there is some evidence that both Gd$_{2}$CuO$_{4}$ and Eu$_{2}$CuO$_{4}$ transform to the Nd$_{2}$CuO$_{4}$ structure at higher temperatures.
- We did not find an ICSD from (Luo, 1999), so we use the one from the earlier work of (Braden, 1994).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (4a) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (4a) | Cu I |
| $\mathbf{B_{3}}$ | = | $x_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}$ | = | $a x_{2} \,\mathbf{\hat{x}}$ | (8d) | Gd I |
| $\mathbf{B_{4}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8d) | Gd I |
| $\mathbf{B_{5}}$ | = | $- x_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}$ | = | $- a x_{2} \,\mathbf{\hat{x}}$ | (8d) | Gd I |
| $\mathbf{B_{6}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8d) | Gd I |
| $\mathbf{B_{7}}$ | = | $- \left(y_{3} - \frac{1}{4}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{4}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{8}}$ | = | $\left(y_{3} + \frac{1}{4}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{4}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{9}}$ | = | $\left(y_{3} + \frac{3}{4}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{3}{4}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{10}}$ | = | $- \left(y_{3} - \frac{3}{4}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{3}{4}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8e) | O I |
| $\mathbf{B_{11}}$ | = | $- y_{4} \, \mathbf{a}_{1}+y_{4} \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (8f) | O II |
| $\mathbf{B_{12}}$ | = | $\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | O II |
| $\mathbf{B_{13}}$ | = | $- \left(y_{4} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{4} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (8f) | O II |
| $\mathbf{B_{14}}$ | = | $y_{4} \, \mathbf{a}_{1}- y_{4} \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \,\mathbf{\hat{z}}$ | (8f) | O II |
References
- H. M. Luo, Y. Y. Hsu, B. N. Lin, Y. P. Chi, T. J. Lee, and H. C. Ku, Correlation between weak ferromagnetism and crystal symmetry in Gd$_{2}$CuO$_{4}$-type cuprates, Phys. Rev. B 60, 13119–13124 (1999), doi:10.1103/PhysRevB.60.13119.
- M. Braden, W. Paulus, A. C. P. Vigoureux, G. Heger, A. Goukassov, P. Bourges, and D. Petitgrand, Structure analysis of Gd$_{2}$CuO$_{4}$: a new modification of the T' phase, EPL-Europhys. Lett. 25, 625–630 (1994), doi:10.1209/0295-5075/25/8/011.
Found in
- H. M. Luo, S. Y. Ding, Y. Y. Hsu, B. N. Lin, and H. Ku, Weak ferromagnetism in distorted T'-phase cuprates, Physica C 351, 91–96 (2001), doi:10.1016/S0921-4534(00)01623-3.
Prototype Generator
aflow --proto=AB2C4_oC28_64_a_d_ef --params=$a,b/a,c/a,x_{2},y_{3},y_{4},z_{4}$