Ca$_{3}$Cu$_{2}$O$_{4}$Cl$_{2}$: A3B2C2D4_tI22_139_ae_e_e_g-001
| Prototype | Ca$_{3}$Cl$_{2}$Cu$_{2}$O$_{4}$ |
| AFLOW prototype label | A3B2C2D4_tI22_139_ae_e_e_g-001 |
| ICSD | 69181 |
| CCDC | 1631058 |
| Pearson symbol | tI22 |
| Space group number | 139 |
| Space group symbol | $I4/mmm$ |
| AFLOW prototype command |
aflow --proto=A3B2C2D4_tI22_139_ae_e_e_g-001
--params=$a, \allowbreak c/a, \allowbreak z_{2}, \allowbreak z_{3}, \allowbreak z_{4}, \allowbreak z_{5}$ |
Other compounds with this structure
(Ca, Sr)$_{3}$Cu$_{2}$O$_{4}$Cl$_{2}$, Ca$_{3}$Cu$_{2}$O$_{4}$Br$_{2}$, Sr$_{3}$Co$_{2}$O$_{4}$Cl$_{2}$, Sr$_{3}$Fe$_{2}$O$_{4}$Cl$_{2}$, Sr$_{3}$(Fe$_{2-x}$Co$_{x}$)O$_{4}$Cl$_{2}$
- Although the prototype compound is a Mott Insulator (Li, 2022), (Ca,Sr)$_{3}$Cu$_{2}$O$_{4}$Cl$_{2}$ is an 80K superconductor.
- Although (Huang, 1990) set the lattice constant $a$ = 3.861Å for Ca$_{3}$Cu$_{2}$O$_{4}$Cl$_{2}$, Table III of that paper suggests that the actual value is 3.8609Å.
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&- \frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{2}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}- \frac{1}{2}a \,\mathbf{\hat{y}}+\frac{1}{2}c \,\mathbf{\hat{z}}\\\mathbf{a_{3}}&=&\frac{1}{2}a \,\mathbf{\hat{x}}+\frac{1}{2}a \,\mathbf{\hat{y}}- \frac{1}{2}c \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $0$ | = | $0$ | (2a) | Ca I |
| $\mathbf{B_{2}}$ | = | $z_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}$ | = | $c z_{2} \,\mathbf{\hat{z}}$ | (4e) | Ca II |
| $\mathbf{B_{3}}$ | = | $- z_{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}$ | = | $- c z_{2} \,\mathbf{\hat{z}}$ | (4e) | Ca II |
| $\mathbf{B_{4}}$ | = | $z_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}$ | = | $c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Cl I |
| $\mathbf{B_{5}}$ | = | $- z_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}$ | = | $- c z_{3} \,\mathbf{\hat{z}}$ | (4e) | Cl I |
| $\mathbf{B_{6}}$ | = | $z_{4} \, \mathbf{a}_{1}+z_{4} \, \mathbf{a}_{2}$ | = | $c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Cu I |
| $\mathbf{B_{7}}$ | = | $- z_{4} \, \mathbf{a}_{1}- z_{4} \, \mathbf{a}_{2}$ | = | $- c z_{4} \,\mathbf{\hat{z}}$ | (4e) | Cu I |
| $\mathbf{B_{8}}$ | = | $\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{5} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}+c z_{5} \,\mathbf{\hat{z}}$ | (8g) | O I |
| $\mathbf{B_{9}}$ | = | $z_{5} \, \mathbf{a}_{1}+\left(z_{5} + \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}+c z_{5} \,\mathbf{\hat{z}}$ | (8g) | O I |
| $\mathbf{B_{10}}$ | = | $- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{5} \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{y}}- c z_{5} \,\mathbf{\hat{z}}$ | (8g) | O I |
| $\mathbf{B_{11}}$ | = | $- z_{5} \, \mathbf{a}_{1}- \left(z_{5} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\frac{1}{2} \, \mathbf{a}_{3}$ | = | $\frac{1}{2}a \,\mathbf{\hat{x}}- c z_{5} \,\mathbf{\hat{z}}$ | (8g) | O I |
References
- J. Huang, R.-D. Hoffmann, and A. W. Sleight, New layered copper oxides containing double CuO$_{2}$ sheets: Ca$_{3}$Cu$_{2}$O$_{4}$Cl$_{2}$ and Ca$_{3}$Cu$_{2}$O$_{4}$Br$_{2}$, Mater. Res. Bull. 25, 1085–1090 (1990), doi:10.1016/0025-5408(90)90137-Q.
- H. Li, S. Ye, J. Zhao, C. Jin, and Y. Wang, Temperature Dependence of the Electronic Structure of Ca$_{3}$Cu$_{2}$O$_{4}$Cl$_{2}$ Mott Insulator, Chinese Phys. Lett. 39, 017402 (2022), doi:10.1088/0256-307X/39/1/017402.
- C.-Q. Jin, X.-J. Wu, P. Laffez, T. Tatsuki, T. Tamura, S. Adachi, H. Yamauchi, N. Koshizuka, and S. Tanaka, Superconductivity at 80 K in (Sr,Ca)$_{3}$Cu$_{2}$O$_{4 + \delta$}Cl$_{2-y}$ induced by apical oxygen doping, Nature 375, 301–303 (1995), doi:10.1038/375301a0.
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{symmetry/nCCOC/Ca3Cu2O4Cl2/Villars_Ca3Cu2O4Cl2_2011}P. Villars, K. Cenzual, J. Daams, R. Gladyshevskii, O. Shcherban, V. Dubenskyy, V. Kuprysyuk, I. Savysyuk, and R. Zaremba, Landolt-Börnstein - Group III Condensed Matter 43A10} (Springer, Berlin, Heidelberg, 2011), chap. Structure Types. Part 10: Space Groups (140)I4/mcm– (136)P4$_{2}$/mnm · Ca$_{3}$Cu$_{2}$O$_{4}$Cl$_{2}$, doi:10.1007/978-3-642-19662-1_238.\bibAnnoteFile{symmetry/nCCOC/Ca3Cu2O4Cl2/Villars_Ca3Cu2O4Cl2_2011
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=A3B2C2D4_tI22_139_ae_e_e_g --params=$a,c/a,z_{2},z_{3},z_{4},z_{5}$