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Title: Materials Data on Ca5Zr3F22 by Materials Project

Abstract

Ca5Zr3F22 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.68 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.54 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.25 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.18 Å. There are eleven inequivalent F1- sites. In themore » first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Ca2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Ca2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Zr4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1203446
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; Ca5Zr3F22; Ca-F-Zr
OSTI Identifier:
1710849
DOI:
https://doi.org/10.17188/1710849

Citation Formats

The Materials Project. Materials Data on Ca5Zr3F22 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710849.
The Materials Project. Materials Data on Ca5Zr3F22 by Materials Project. United States. doi:https://doi.org/10.17188/1710849
The Materials Project. 2020. "Materials Data on Ca5Zr3F22 by Materials Project". United States. doi:https://doi.org/10.17188/1710849. https://www.osti.gov/servlets/purl/1710849. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1710849,
title = {Materials Data on Ca5Zr3F22 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Zr3F22 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ca–F bond distances ranging from 2.28–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.68 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.32–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.54 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.25 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.12–2.18 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Ca2+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three Ca2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Zr4+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Ca2+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Zr4+ atoms.},
doi = {10.17188/1710849},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}