Sr$_{3}$SnO$_{7}$ Structure: A7B2C3_oC48_63_c2eg_g_cg-001
| Prototype | O$_{7}$SnSr$_{3}$ |
| AFLOW prototype label | A7B2C3_oC48_63_c2eg_g_cg-001 |
| ICSD | 90847 |
| CCDC | 1650433 |
| Pearson symbol | oC48 |
| Space group number | 63 |
| Space group symbol | $Cmcm$ |
| AFLOW prototype command |
aflow --proto=A7B2C3_oC48_63_c2eg_g_cg-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak y_{2}, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak x_{7}, \allowbreak y_{7}$ |
Other compounds with this structure
La$_{3}$Ni$_{2}$O$_{7}$
- This is a Ruddlesden-Popper structure, the ternary form of LaCa$_{2}$Mn$_{2}$O$_{7}$.
- (Grenn, 2000) give the coordinates of the O III (8e) site as (0,.5873,0,0), while the ICSD CIF gives it as (0.5873,1/2,1/2). The ICSD position is in agreement with the Sn-O distance given in the paper, so we use that as our starting value.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
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) | O 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) | O 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) | Sr 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) | Sr I |
| $\mathbf{B_{5}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}$ | = | $a x_{3} \,\mathbf{\hat{x}}$ | (8e) | O II |
| $\mathbf{B_{6}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8e) | O II |
| $\mathbf{B_{7}}$ | = | $- x_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}$ | = | $- a x_{3} \,\mathbf{\hat{x}}$ | (8e) | O II |
| $\mathbf{B_{8}}$ | = | $x_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8e) | O II |
| $\mathbf{B_{9}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}$ | = | $a x_{4} \,\mathbf{\hat{x}}$ | (8e) | O III |
| $\mathbf{B_{10}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8e) | O III |
| $\mathbf{B_{11}}$ | = | $- x_{4} \, \mathbf{a}_{1}- x_{4} \, \mathbf{a}_{2}$ | = | $- a x_{4} \,\mathbf{\hat{x}}$ | (8e) | O III |
| $\mathbf{B_{12}}$ | = | $x_{4} \, \mathbf{a}_{1}+x_{4} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+\frac{1}{2}c \,\mathbf{\hat{z}}$ | (8e) | O III |
| $\mathbf{B_{13}}$ | = | $\left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | O IV |
| $\mathbf{B_{14}}$ | = | $- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | O IV |
| $\mathbf{B_{15}}$ | = | $- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | O IV |
| $\mathbf{B_{16}}$ | = | $\left(x_{5} + y_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} - y_{5}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | O IV |
| $\mathbf{B_{17}}$ | = | $\left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} + y_{6}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | Sn I |
| $\mathbf{B_{18}}$ | = | $- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | Sn I |
| $\mathbf{B_{19}}$ | = | $- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | Sn I |
| $\mathbf{B_{20}}$ | = | $\left(x_{6} + y_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} - y_{6}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | Sn I |
| $\mathbf{B_{21}}$ | = | $\left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} + y_{7}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | Sr II |
| $\mathbf{B_{22}}$ | = | $- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | Sr II |
| $\mathbf{B_{23}}$ | = | $- \left(x_{7} + y_{7}\right) \, \mathbf{a}_{1}- \left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $- a x_{7} \,\mathbf{\hat{x}}+b y_{7} \,\mathbf{\hat{y}}+\frac{1}{4}c \,\mathbf{\hat{z}}$ | (8g) | Sr II |
| $\mathbf{B_{24}}$ | = | $\left(x_{7} + y_{7}\right) \, \mathbf{a}_{1}+\left(x_{7} - y_{7}\right) \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $a x_{7} \,\mathbf{\hat{x}}- b y_{7} \,\mathbf{\hat{y}}+\frac{3}{4}c \,\mathbf{\hat{z}}$ | (8g) | Sr II |
References
- M. A. Green, K. Prassides, P. Day, and D. A. Neumann, Structure of the n=2 and n=$\infty$ member of the Ruddlesden-Popper series, Sr$_{n+1}$SnnO$_{3n+1}$, Int. J. Inorg. Mater. 2, 35–41 (2000), doi:10.1016/S1466-6049(00)00013-1.
Found in
- Inorganic Crystal Structure Database. Entry 90847 (Sr3Sn2O7).
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=A7B2C3_oC48_63_c2eg_g_cg --params=$a,b/a,c/a,y_{1},y_{2},x_{3},x_{4},x_{5},y_{5},x_{6},y_{6},x_{7},y_{7}$