U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2CuAsCl6 by Materials Project
Abstract
Cs2CuAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.63 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.56 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.56 Å. Cl1- is bonded to four equivalent Cs1+, one Cu1+, and one As3+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs4CuAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
- Publication Date:
- Other Number(s):
- mp-1112612
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-Cl-Cs-Cu; Cs2CuAsCl6; crystal structure
- OSTI Identifier:
- 1663784
- DOI:
- https://doi.org/10.17188/1663784
Citation Formats
Materials Data on Cs2CuAsCl6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663784.
Materials Data on Cs2CuAsCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1663784
2020.
"Materials Data on Cs2CuAsCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1663784. https://www.osti.gov/servlets/purl/1663784. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1663784,
title = {Materials Data on Cs2CuAsCl6 by Materials Project},
abstractNote = {Cs2CuAsCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent CuCl6 octahedra, and faces with four equivalent AsCl6 octahedra. All Cs–Cl bond lengths are 3.63 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.56 Å. As3+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.56 Å. Cl1- is bonded to four equivalent Cs1+, one Cu1+, and one As3+ atom to form a mixture of distorted face, edge, and corner-sharing ClCs4CuAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1663784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}