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Title: 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 » 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.« less

Publication Date:
Other Number(s):
mvc-14231
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaFeF4; Ca-F-Fe
OSTI Identifier:
1319084
DOI:
https://doi.org/10.17188/1319084

Citation Formats

The Materials Project. Materials Data on CaFeF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1319084.
The Materials Project. Materials Data on CaFeF4 by Materials Project. United States. doi:https://doi.org/10.17188/1319084
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1319084,
title = {Materials Data on CaFeF4 by Materials Project},
author = {The 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}
}