U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3CrF6 by Materials Project
Abstract
Ca3CrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.13 Å. In the second Ca site, Ca is bonded in a linear geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.12 Å. In the third Ca site, Ca is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.17 Å) and two longer (2.21 Å) Ca–F bond lengths. Cr is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cr–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Ca and one Cr atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to two Ca atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Ca and one Cr atom.
- Publication Date:
- Other Number(s):
- mp-1205573
- 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; Ca-Cr-F; Ca3CrF6; crystal structure
- OSTI Identifier:
- 1685278
- DOI:
- https://doi.org/10.17188/1685278
Citation Formats
Materials Data on Ca3CrF6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1685278.
Materials Data on Ca3CrF6 by Materials Project. United States. doi:https://doi.org/10.17188/1685278
2019.
"Materials Data on Ca3CrF6 by Materials Project". United States. doi:https://doi.org/10.17188/1685278. https://www.osti.gov/servlets/purl/1685278. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1685278,
title = {Materials Data on Ca3CrF6 by Materials Project},
abstractNote = {Ca3CrF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.13 Å. In the second Ca site, Ca is bonded in a linear geometry to two equivalent F atoms. Both Ca–F bond lengths are 2.12 Å. In the third Ca site, Ca is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.17 Å) and two longer (2.21 Å) Ca–F bond lengths. Cr is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cr–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Ca and one Cr atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to two Ca atoms. In the third F site, F is bonded in a bent 150 degrees geometry to one Ca and one Cr atom.},
doi = {10.17188/1685278},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}