U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaCr2F10 by Materials Project
Abstract
CaCr2F10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Ca–F bond distances ranging from 2.26–2.53 Å. Cr4+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Cr–F bond distances ranging from 1.76–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Cr4+ atoms. In the fifth F1- site, F1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-11949
- 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; CaCr2F10; Ca-Cr-F
- OSTI Identifier:
- 1318365
- DOI:
- https://doi.org/10.17188/1318365
Citation Formats
The Materials Project. Materials Data on CaCr2F10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318365.
The Materials Project. Materials Data on CaCr2F10 by Materials Project. United States. doi:https://doi.org/10.17188/1318365
The Materials Project. 2020.
"Materials Data on CaCr2F10 by Materials Project". United States. doi:https://doi.org/10.17188/1318365. https://www.osti.gov/servlets/purl/1318365. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318365,
title = {Materials Data on CaCr2F10 by Materials Project},
author = {The Materials Project},
abstractNote = {CaCr2F10 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra and edges with two equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 2–30°. There are a spread of Ca–F bond distances ranging from 2.26–2.53 Å. Cr4+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with two equivalent CaF7 pentagonal bipyramids, and an edgeedge with one CaF7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 25–28°. There are a spread of Cr–F bond distances ranging from 1.76–1.98 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Cr4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cr4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Cr4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Cr4+ atom.},
doi = {10.17188/1318365},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}