Sm$_{2}$SCl$_{4}$ Structure: A4BC2_mC28_15_2f_e_f-001
| Prototype | Cl$_{4}$SSm$_{2}$ |
| AFLOW prototype label | A4BC2_mC28_15_2f_e_f-001 |
| ICSD | 89534 |
| CCDC | 1649200 |
| Pearson symbol | mC28 |
| Space group number | 15 |
| Space group symbol | $C2/c$ |
| AFLOW prototype command |
aflow --proto=A4BC2_mC28_15_2f_e_f-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak \beta, \allowbreak y_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak x_{4}, \allowbreak y_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
Gd$_{2}$SCl$_{4}$
- (Müller, 1993) found Gd$_{2}$SCl$_{4}$ (ICSD, 56742), but that reference is difficult to obtain so we use the later work of (Lissner, 1999) and designate Sm$_{2}$SCl$_{4}$ as the prototype.
- The ICSD lists this as having the Mn$_{5}$C$_{2}$ structure, which is the B$_{2}$Pd$_{5}$ structure in our system, but, in AFLOW finds the structures different enough to warrant a new prototype.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \cos{\beta} \,\mathbf{\hat{x}}+c \sin{\beta} \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $- y_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+\frac{1}{4} \, \mathbf{a}_{3}$ | = | $\frac{1}{4}c \cos{\beta} \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}+\frac{1}{4}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | S I |
| $\mathbf{B_{2}}$ | = | $y_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\frac{3}{4} \, \mathbf{a}_{3}$ | = | $\frac{3}{4}c \cos{\beta} \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}+\frac{3}{4}c \sin{\beta} \,\mathbf{\hat{z}}$ | (4e) | S I |
| $\mathbf{B_{3}}$ | = | $\left(x_{2} - y_{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + y_{2}\right) \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Cl I |
| $\mathbf{B_{4}}$ | = | $- \left(x_{2} + y_{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - y_{2}\right) \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c \left(z_{2} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}- c \left(z_{2} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Cl I |
| $\mathbf{B_{5}}$ | = | $- \left(x_{2} - y_{2}\right) \, \mathbf{a}_{1}- \left(x_{2} + y_{2}\right) \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- \left(a x_{2} + c z_{2} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}- c z_{2} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Cl I |
| $\mathbf{B_{6}}$ | = | $\left(x_{2} + y_{2}\right) \, \mathbf{a}_{1}+\left(x_{2} - y_{2}\right) \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{2} + c \left(z_{2} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+c \left(z_{2} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Cl I |
| $\mathbf{B_{7}}$ | = | $\left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}+\left(x_{3} + y_{3}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}+c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Cl II |
| $\mathbf{B_{8}}$ | = | $- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{1}- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c \left(z_{3} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}- c \left(z_{3} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Cl II |
| $\mathbf{B_{9}}$ | = | $- \left(x_{3} - y_{3}\right) \, \mathbf{a}_{1}- \left(x_{3} + y_{3}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- \left(a x_{3} + c z_{3} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}- c z_{3} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Cl II |
| $\mathbf{B_{10}}$ | = | $\left(x_{3} + y_{3}\right) \, \mathbf{a}_{1}+\left(x_{3} - y_{3}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{3} + c \left(z_{3} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+c \left(z_{3} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Cl II |
| $\mathbf{B_{11}}$ | = | $\left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}+z_{4} \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Sm I |
| $\mathbf{B_{12}}$ | = | $- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}- \left(z_{4} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c \left(z_{4} - \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}- c \left(z_{4} - \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Sm I |
| $\mathbf{B_{13}}$ | = | $- \left(x_{4} - y_{4}\right) \, \mathbf{a}_{1}- \left(x_{4} + y_{4}\right) \, \mathbf{a}_{2}- z_{4} \, \mathbf{a}_{3}$ | = | $- \left(a x_{4} + c z_{4} \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}- c z_{4} \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Sm I |
| $\mathbf{B_{14}}$ | = | $\left(x_{4} + y_{4}\right) \, \mathbf{a}_{1}+\left(x_{4} - y_{4}\right) \, \mathbf{a}_{2}+\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\left(a x_{4} + c \left(z_{4} + \frac{1}{2}\right) \cos{\beta}\right) \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c \left(z_{4} + \frac{1}{2}\right) \sin{\beta} \,\mathbf{\hat{z}}$ | (8f) | Sm I |
References
- F. Lissner and T. Schleid, Sm$_{2}$SCl$_{4}$: Ein Sulfidchlorid des dreiwertigen Samariums mit {\em anti}-SiS$_{2}$-analogen Ketten [SSm$_{4/2}$]$^{4+}$, Z. Anorganische und Allgemeine Chemie 625, 1507–1511 (1999), doi:10.1002/(SICI)1521-3749(199909)625:9<1507::AID-ZAAC1507>3.0.CO;2-O.
- K. Müller, Die Entdeckung der drei neuen Verbindungen Sr(AlCl$_{4}$)$_{2}$, GdCl$_{4}$S und GdSe$_{1.875}$, ihre Kristallstruktur und ihre kristllchemische Einordnung, Ph.D. thesis, Universitaet Karlsruhe (1993).
Found in
- Inorganic Crystal Structure Database. Entry 89534 Sm2SCl4.
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=A4BC2_mC28_15_2f_e_f --params=$a,b/a,c/a,\beta,y_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3},x_{4},y_{4},z_{4}$