U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaFeF4 by Materials Project
Abstract
CaFeF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are five shorter (2.39 Å) and three longer (2.40 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are six shorter (2.39 Å) and two longer (2.40 Å) Ca–F bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. All Fe–F bond lengths are 2.02 Å. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. All Fe–F bond lengths are 2.02 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+more »
- Publication Date:
- Other Number(s):
- mvc-14231
- 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-F-Fe; CaFeF4; crystal structure
- OSTI Identifier:
- 1319084
- DOI:
- https://doi.org/10.17188/1319084
Citation Formats
Materials Data on CaFeF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1319084.
Materials Data on CaFeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1319084
2020.
"Materials Data on CaFeF4 by Materials Project". United States. doi:https://doi.org/10.17188/1319084. https://www.osti.gov/servlets/purl/1319084. Pub date:Mon Aug 03 04:00:00 UTC 2020
@article{osti_1319084,
title = {Materials Data on CaFeF4 by Materials Project},
abstractNote = {CaFeF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are five shorter (2.39 Å) and three longer (2.40 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are six shorter (2.39 Å) and two longer (2.40 Å) Ca–F bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. All Fe–F bond lengths are 2.02 Å. In the second Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four F1- atoms. All Fe–F bond lengths are 2.02 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Fe2+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Fe2+ atom.},
doi = {10.17188/1319084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}