(T') Nd$_{2}$CuO$_{4}$ Structure: AB2C4_tI14_139_a_e_cd-003
| Prototype | CuNd$_{2}$O$_{4}$ |
| AFLOW prototype label | AB2C4_tI14_139_a_e_cd-003 |
| ICSD | 69886 |
| Pearson symbol | tI14 |
| Space group number | 139 |
| Space group symbol | $I4/mmm$ |
| AFLOW prototype command |
aflow --proto=AB2C4_tI14_139_a_e_cd-003
--params=$a, \allowbreak c/a, \allowbreak z_{4}$ |
Other compounds with this structure
Eu$_{2}$CuO$_{4}$, Gd$_{2}$CuO$_{4}$, La$_{2}$CuO$_{4}$, Pr$_{2}$CuO$_{4}$, Sm$_{2}$CuO$_{4}$
- This is often referred to as the ‘T’-’ phase of the RE$_{2}$CuO$_{4}$ compounds.
- Lattice constants were determined at 80 mK. The value of $z_{4}$ for the neodymium atom was determined at 0.5K.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Cu I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}$ | (4c) | O I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (4c) | O I |
| $\mathbf{B_{4}}$ | = | $\frac{3}{4} \, \mathbf{a}_{1}+\frac{1}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4d) | O II |
| $\mathbf{B_{5}}$ | = | $\frac{1}{4} \, \mathbf{a}_{1}+\frac{3}{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (4d) | O II |
| $\mathbf{B_{6}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Nd I |
| $\mathbf{B_{7}}$ | = | $- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Nd I |
References
- T. Chattopadhyay, P. J. Brown, and U. Kübler, Crystal and magnetic structure of Nd$_{2}$CuO$_{4}$ at millikelvin temperatures, Physica C 177, 294–296 (1991), doi:10.1016/0921-4534(91)90482-E.
Prototype Generator
aflow --proto=AB2C4_tI14_139_a_e_cd --params=$a,c/a,z_{4}$