Al$_{7}$C$_{3}$N$_{3}$ Structure: A7B3C3_hP26_186_3a4b_2ab_a2b-001
| Prototype | Al$_{7}$C$_{3}$N$_{3}$ |
| AFLOW prototype label | A7B3C3_hP26_186_3a4b_2ab_a2b-001 |
| ICSD | 14400 |
| Pearson symbol | hP26 |
| Space group number | 186 |
| Space group symbol | $P6_3mc$ |
| AFLOW prototype command |
aflow --proto=A7B3C3_hP26_186_3a4b_2ab_a2b-001
--params=$a, \allowbreak c/a, \allowbreak z_{1}, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{5}, \allowbreak z_{6}, \allowbreak z_{7}, \allowbreak z_{8}, \allowbreak z_{9}, \allowbreak z_{10}, \allowbreak z_{11}, \allowbreak z_{12}, \allowbreak z_{13}$ |
Other compounds with this structure
(Al$_{7-x}$Si$_{x}$)(O$_{y}$C$_{z}$N$_{6-y-z}$)
- (Jeffrey, 1963) place the structure in space group $P6_{3}mc$ #186, but give the structure in a pseudo-hexagonal cell in space group $Cmc2_{1}$ #36. With the help of FINDSYM we converted this to the hexagonal structure.
- (Jeffrey, 1966) uses the $P6_{3}mc$ space group exclusively, and we list the ICSD entry associated with that paper.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{2}a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $z_{1} \, \mathbf{a}_{3}$ | = | $c z_{1} \,\mathbf{\hat{z}}$ | (2a) | Al I |
| $\mathbf{B_{2}}$ | = | $\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $c \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Al I |
| $\mathbf{B_{3}}$ | = | $z_{2} \, \mathbf{a}_{3}$ | = | $c z_{2} \,\mathbf{\hat{z}}$ | (2a) | Al II |
| $\mathbf{B_{4}}$ | = | $\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $c \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Al II |
| $\mathbf{B_{5}}$ | = | $z_{3} \, \mathbf{a}_{3}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (2a) | Al III |
| $\mathbf{B_{6}}$ | = | $\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $c \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Al III |
| $\mathbf{B_{7}}$ | = | $z_{4} \, \mathbf{a}_{3}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (2a) | C I |
| $\mathbf{B_{8}}$ | = | $\left(z_{4} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $c \left(z_{4} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | C I |
| $\mathbf{B_{9}}$ | = | $z_{5} \, \mathbf{a}_{3}$ | = | $c z_{5} \,\mathbf{\hat{z}}$ | (2a) | C II |
| $\mathbf{B_{10}}$ | = | $\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $c \left(z_{5} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | C II |
| $\mathbf{B_{11}}$ | = | $z_{6} \, \mathbf{a}_{3}$ | = | $c z_{6} \,\mathbf{\hat{z}}$ | (2a) | Ni I |
| $\mathbf{B_{12}}$ | = | $\left(z_{6} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $c \left(z_{6} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2a) | Ni I |
| $\mathbf{B_{13}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{7} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{7} \,\mathbf{\hat{z}}$ | (2b) | Al IV |
| $\mathbf{B_{14}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{7} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{7} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | Al IV |
| $\mathbf{B_{15}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{8} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{8} \,\mathbf{\hat{z}}$ | (2b) | Al V |
| $\mathbf{B_{16}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{8} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{8} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | Al V |
| $\mathbf{B_{17}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{9} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{9} \,\mathbf{\hat{z}}$ | (2b) | Al VI |
| $\mathbf{B_{18}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{9} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{9} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | Al VI |
| $\mathbf{B_{19}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{10} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{10} \,\mathbf{\hat{z}}$ | (2b) | Al VII |
| $\mathbf{B_{20}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{10} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{10} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | Al VII |
| $\mathbf{B_{21}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{11} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{11} \,\mathbf{\hat{z}}$ | (2b) | C III |
| $\mathbf{B_{22}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{11} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{11} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | C III |
| $\mathbf{B_{23}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{12} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{12} \,\mathbf{\hat{z}}$ | (2b) | Ni II |
| $\mathbf{B_{24}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{12} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{12} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | Ni II |
| $\mathbf{B_{25}}$ | = | $\frac{1}{3} \, \mathbf{a}_{1}+\frac{2}{3} \, \mathbf{a}_{2}+z_{13} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c z_{13} \,\mathbf{\hat{z}}$ | (2b) | Ni III |
| $\mathbf{B_{26}}$ | = | $\frac{2}{3} \, \mathbf{a}_{1}+\frac{1}{3} \, \mathbf{a}_{2}+\left(z_{13} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{\sqrt{3}}{6}a \,\mathbf{\hat{y}}+c \left(z_{13} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (2b) | Ni III |
References
- G. A. Jeffrey and V. Y. Wu, The structures of the aluminum carbonitrides, Acta Cryst. 16, 559–566 (1963), doi:10.1107/S0365110X63001468.
- G. A. Jeffrey and V. Y. Wu, The structure of the aluminum carbonitrides. II, Acta Cryst. 20, 538–547 (1966), doi:10.1107/S0365110X66001208.
Found in
- D. Urushihara, M. Kaga, T. Asaka, H. Nakano, and K. Fukuda, Synthesis and structural characterization of Al$_{7}$C$_{3}$N$_{3}$-homeotypic aluminum silicon oxycarbonitride, (Al$_{7-x}$Si$_{x}$)(O$_{y}$C$_{z}$N$_{6-y-z}$) ($x \sim 1.2$, $y \sim 1.0$ and $z \sim 3.5$), J. Solid State Chem. 184, 2278–2284 (2011), doi:10.1016/j.jssc.2011.06.030.
Prototype Generator
aflow --proto=A7B3C3_hP26_186_3a4b_2ab_a2b --params=$a,c/a,z_{1},z_{2},z_{3},z_{4},z_{5},z_{6},z_{7},z_{8},z_{9},z_{10},z_{11},z_{12},z_{13}$