Low Temperature AgC$_{4}$N$_{3}$ Structure: AB4C3_oI32_46_b_2bc_bc-002
| Prototype | AgC$_{4}$N$_{3}$ |
| AFLOW prototype label | AB4C3_oI32_46_b_2bc_bc-002 |
| CCDC | 961476 |
| Pearson symbol | oI32 |
| Space group number | 46 |
| Space group symbol | $Ima2$ |
| AFLOW prototype command |
aflow --proto=AB4C3_oI32_46_b_2bc_bc-002
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak y_{3}, \allowbreak z_{3}, \allowbreak y_{4}, \allowbreak z_{4}, \allowbreak x_{5}, \allowbreak y_{5}, \allowbreak z_{5}, \allowbreak x_{6}, \allowbreak y_{6}, \allowbreak z_{6}$ |
- This is the structure obtained by (Hodgson, 2014) on cooling to 100K. There is a considerable difference in the structure compared to the room temperature structure even though the space group and Wyckoff positions do not change.
- In chemical literature this is often referred to as Ag(tcm), where tcm is an abbreviation for tricyanomethanide.
- We use the ambient pressure structural data taken at 100K after heating.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $\left(y_{1} + z_{1}\right) \, \mathbf{a}_{1}+\left(z_{1} + \frac{1}{4}\right) \, \mathbf{a}_{2}+\left(y_{1} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4b) | Ag I |
| $\mathbf{B_{2}}$ | = | $- \left(y_{1} - z_{1}\right) \, \mathbf{a}_{1}+\left(z_{1} + \frac{3}{4}\right) \, \mathbf{a}_{2}- \left(y_{1} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- b y_{1} \,\mathbf{\hat{y}}+c z_{1} \,\mathbf{\hat{z}}$ | (4b) | Ag I |
| $\mathbf{B_{3}}$ | = | $\left(y_{2} + z_{2}\right) \, \mathbf{a}_{1}+\left(z_{2} + \frac{1}{4}\right) \, \mathbf{a}_{2}+\left(y_{2} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+b y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4b) | C I |
| $\mathbf{B_{4}}$ | = | $- \left(y_{2} - z_{2}\right) \, \mathbf{a}_{1}+\left(z_{2} + \frac{3}{4}\right) \, \mathbf{a}_{2}- \left(y_{2} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- b y_{2} \,\mathbf{\hat{y}}+c z_{2} \,\mathbf{\hat{z}}$ | (4b) | C I |
| $\mathbf{B_{5}}$ | = | $\left(y_{3} + z_{3}\right) \, \mathbf{a}_{1}+\left(z_{3} + \frac{1}{4}\right) \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4b) | C II |
| $\mathbf{B_{6}}$ | = | $- \left(y_{3} - z_{3}\right) \, \mathbf{a}_{1}+\left(z_{3} + \frac{3}{4}\right) \, \mathbf{a}_{2}- \left(y_{3} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- b y_{3} \,\mathbf{\hat{y}}+c z_{3} \,\mathbf{\hat{z}}$ | (4b) | C II |
| $\mathbf{B_{7}}$ | = | $\left(y_{4} + z_{4}\right) \, \mathbf{a}_{1}+\left(z_{4} + \frac{1}{4}\right) \, \mathbf{a}_{2}+\left(y_{4} + \frac{1}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{4}a \,\mathbf{\hat{x}}+b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4b) | N I |
| $\mathbf{B_{8}}$ | = | $- \left(y_{4} - z_{4}\right) \, \mathbf{a}_{1}+\left(z_{4} + \frac{3}{4}\right) \, \mathbf{a}_{2}- \left(y_{4} - \frac{3}{4}\right) \, \mathbf{a}_{3}$ | = | $\frac{3}{4}a \,\mathbf{\hat{x}}- b y_{4} \,\mathbf{\hat{y}}+c z_{4} \,\mathbf{\hat{z}}$ | (4b) | N I |
| $\mathbf{B_{9}}$ | = | $\left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5}\right) \, \mathbf{a}_{2}+\left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $a x_{5} \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8c) | C III |
| $\mathbf{B_{10}}$ | = | $- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}- \left(x_{5} - z_{5}\right) \, \mathbf{a}_{2}- \left(x_{5} + y_{5}\right) \, \mathbf{a}_{3}$ | = | $- a x_{5} \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8c) | C III |
| $\mathbf{B_{11}}$ | = | $- \left(y_{5} - z_{5}\right) \, \mathbf{a}_{1}+\left(x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{5} - y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{5} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8c) | C III |
| $\mathbf{B_{12}}$ | = | $\left(y_{5} + z_{5}\right) \, \mathbf{a}_{1}+\left(- x_{5} + z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{5} + y_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{5} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{5} \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8c) | C III |
| $\mathbf{B_{13}}$ | = | $\left(y_{6} + z_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} + z_{6}\right) \, \mathbf{a}_{2}+\left(x_{6} + y_{6}\right) \, \mathbf{a}_{3}$ | = | $a x_{6} \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8c) | N II |
| $\mathbf{B_{14}}$ | = | $- \left(y_{6} - z_{6}\right) \, \mathbf{a}_{1}- \left(x_{6} - z_{6}\right) \, \mathbf{a}_{2}- \left(x_{6} + y_{6}\right) \, \mathbf{a}_{3}$ | = | $- a x_{6} \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8c) | N II |
| $\mathbf{B_{15}}$ | = | $- \left(y_{6} - z_{6}\right) \, \mathbf{a}_{1}+\left(x_{6} + z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{6} - y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{6} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8c) | N II |
| $\mathbf{B_{16}}$ | = | $\left(y_{6} + z_{6}\right) \, \mathbf{a}_{1}+\left(- x_{6} + z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(- x_{6} + y_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{6} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+b y_{6} \,\mathbf{\hat{y}}+c z_{6} \,\mathbf{\hat{z}}$ | (8c) | N II |
References
- S. A. Hodgson, J. Adamson, S. J. Hunt, M. J. Cliffe, A. B. Cairns, A. L. Thompson, M. G. Tucker, N. P. Funnell, and A. L. Goodwin, Negative area compressibility in silver(I) tricyanomethanide, Chem. Commun. 50, 5264–5266 (2014), doi:10.1039/C3CC47032F.
- J. Konnert and D. Britton, The Crystal Structure of AgC(CN)$_{3}$, Inorg. Chem. 5, 1191–1196 (1966), doi:10.1021/ic50041a026.
Found in
- B. Singh, M. K. Gupta, R. Mittal, M. Zbiri, S. A. Hodgson, A. L. Goodwin, H. Schober, and S. L. Chaplot, Anomalous Lattice Dynamics in AgC$_{4}$N$_{3}$: Insights From Inelastic Neutron Scattering and Density Functional Calculations, Front. Chem. 6, 544 (2018), doi:10.3389/fchem.2018.00544.
Prototype Generator
aflow --proto=AB4C3_oI32_46_b_2bc_bc --params=$a,b/a,c/a,y_{1},z_{1},y_{2},z_{2},y_{3},z_{3},y_{4},z_{4},x_{5},y_{5},z_{5},x_{6},y_{6},z_{6}$