Materials Data on CsAlCuF6 by Materials Project
Abstract
CsCuAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.15 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Cu–F bond distances ranging from 1.96–2.12 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom. In the fourth F1- site, F1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-510370
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CsAlCuF6; Al-Cs-Cu-F
- OSTI Identifier:
- 1262901
- DOI:
- https://doi.org/10.17188/1262901
Citation Formats
The Materials Project. Materials Data on CsAlCuF6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262901.
The Materials Project. Materials Data on CsAlCuF6 by Materials Project. United States. doi:https://doi.org/10.17188/1262901
The Materials Project. 2020.
"Materials Data on CsAlCuF6 by Materials Project". United States. doi:https://doi.org/10.17188/1262901. https://www.osti.gov/servlets/purl/1262901. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1262901,
title = {Materials Data on CsAlCuF6 by Materials Project},
author = {The Materials Project},
abstractNote = {CsCuAlF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Cs–F bond distances ranging from 3.11–3.15 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AlF6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Cu–F bond distances ranging from 1.96–2.12 Å. Al3+ is bonded to six F1- atoms to form AlF6 octahedra that share corners with two equivalent AlF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of Al–F bond distances ranging from 1.81–1.86 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Al3+ atom.},
doi = {10.17188/1262901},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}