Sc$_{3}$CoC$_{4}$ Structure: A4BC3_oI16_71_m_a_bf-001
| Prototype | C$_{4}$CoSc$_{3}$ |
| AFLOW prototype label | A4BC3_oI16_71_m_a_bf-001 |
| ICSD | 236393 |
| CCDC | 1707995 |
| Pearson symbol | oI16 |
| Space group number | 71 |
| Space group symbol | $Immm$ |
| AFLOW prototype command |
aflow --proto=A4BC3_oI16_71_m_a_bf-001
--params=$a, \allowbreak b/a, \allowbreak c/a, \allowbreak x_{3}, \allowbreak x_{4}, \allowbreak z_{4}$ |
Other compounds with this structure
Sc$_{3}$FeC$_{4}$, Sc$_{3}$IrC$_{4}$, Sc$_{3}$NiC$_{4}$, Sc$_{3}$OsC$_{4}$, Sc$_{3}$RhC$_{4}$, Sc$_{3}$RuC$_{4}$
- This is the high temperature structure of Sc$_{3}$CoC$_{4}$. Below 72K it transforms into the monoclinic Sc$_{3}$RhC$_{4}$ structure. Data for the current structure was taken at 293K.
- (Vogt, 2005) found that in Sc$_{3}$IrC$_{4}$ and Sc$_{3}$RhC$_{4}$ the transition metal atom is not exactly on the (2a) site, but instead is on the (4i) Wyckoff position (0,0,$\pm$0.04), with each site 50% occupied.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}b \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Co I |
| $\mathbf{B_{2}}$ | = | $\frac{1}{2} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}$ | (2b) | Sc I |
| $\mathbf{B_{3}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4f) | Sc II |
| $\mathbf{B_{4}}$ | = | $\frac{1}{2} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+\frac{1}{2}b \,\mathbf{\hat{y}}$ | (4f) | Sc II |
| $\mathbf{B_{5}}$ | = | $z_{4} \, \mathbf{a}_{1}+\left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}+c z_{4} \,\mathbf{\hat{z}}$ | (8m) | C I |
| $\mathbf{B_{6}}$ | = | $z_{4} \, \mathbf{a}_{1}- \left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}+c z_{4} \,\mathbf{\hat{z}}$ | (8m) | C I |
| $\mathbf{B_{7}}$ | = | $- z_{4} \, \mathbf{a}_{1}- \left(x_{4} + z_{4}\right) \, \mathbf{a}_{2}- x_{4} \, \mathbf{a}_{3}$ | = | $- a x_{4} \,\mathbf{\hat{x}}- c z_{4} \,\mathbf{\hat{z}}$ | (8m) | C I |
| $\mathbf{B_{8}}$ | = | $- z_{4} \, \mathbf{a}_{1}+\left(x_{4} - z_{4}\right) \, \mathbf{a}_{2}+x_{4} \, \mathbf{a}_{3}$ | = | $a x_{4} \,\mathbf{\hat{x}}- c z_{4} \,\mathbf{\hat{z}}$ | (8m) | C I |
References
- G. Eickerling, C. Hauf, E. Scheidt, L. Reichardt, C. Schneider, A. M. {n}oz, S. Lopez‐Moreno, A. H. Romero, F. Porcher, G. André, R. Pöttgen, and W. Scherer, On the Control Parameters of the Quasi‐One Dimensional Superconductivity in Sc$_{3}$CoC$_{4}$, Z. Anorganische und Allgemeine Chemie 639, 1985–1995 (2013), doi:10.1002/zaac.201200517.
- C. Vogt, R.-D. Hoffmann, and R. Pöttgen, The superstructure of Sc$_{3}$RhC$_{4}$ and Sc$_{3}$IrC$_{4}$, Solid State Sci. 7, 1003–1009 (2005), doi:10.1016/j.solidstatesciences.2005.04.004.
Found in
- \newcommand{\Ozolins}{Ozoli{ņ}{š}}\begin{thebibliography}{1}\expandafter\ifx\csname urlstyle\endcsname\relax \providecommand{\doi}[1]{doi:\discretionary{}{}{}#1}\else \providecommand{\doi}{doi:\discretionary{}{}{}\begingroup \urlstyle{rm}\Url}\fi\providecommand{\selectlanguage}[1]{\relax}\providecommand{\bibAnnoteFile}[1]{% \IfFileExists{#1}{\begin{quotation}\noindent\textsc{Key:} #1\ \textsc{Annotation:} \input{#1}\end{quotation}}{}}\providecommand{\bibAnnote}[2]{% \begin{quotation}\noindent\textsc{Key:} #1\ \textsc{Annotation:} #2\end{quotation}}\bibitem{Villars2016:sm_isp_sd_1023599}Sc$_{3}$CoC$_{4}$ (T = 223.7 K) Crystal Structure: Datasheet from
PAULING FILE Multinaries Edition – 2012in SpringerMaterials}. Copyright 2016 Springer-Verlag Berlin Heidelberg {&} Material Phases Data System (MPDS), Switzerland {&} National Institute for Materials Science (NIMS), Japan.\bibAnnoteFile{Villars2016:sm_isp_sd_1023599
First cited in
- H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters, X. Campilongo, and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4, Comp. Mat. Sci. 240, 112988 (2024). (doi=10.1016/j.commatsci.2021.110450)
Geometry files
Prototype Generator
aflow --proto=A4BC3_oI16_71_m_a_bf --params=$a,b/a,c/a,x_{3},x_{4},z_{4}$