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Title: Materials Data on CrH18(O3F)3 by Materials Project

Abstract

CrH18(O3F)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.98 Å) and three longer (2.00 Å) Cr–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å)more » and one longer (1.60 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to four H1+ atoms. F1- is bonded in a distorted tetrahedral geometry to four H1+ atoms.« less

Publication Date:
Other Number(s):
mp-743538
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; CrH18(O3F)3; Cr-F-H-O
OSTI Identifier:
1287987
DOI:
https://doi.org/10.17188/1287987

Citation Formats

The Materials Project. Materials Data on CrH18(O3F)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287987.
The Materials Project. Materials Data on CrH18(O3F)3 by Materials Project. United States. doi:https://doi.org/10.17188/1287987
The Materials Project. 2020. "Materials Data on CrH18(O3F)3 by Materials Project". United States. doi:https://doi.org/10.17188/1287987. https://www.osti.gov/servlets/purl/1287987. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1287987,
title = {Materials Data on CrH18(O3F)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CrH18(O3F)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.98 Å) and three longer (2.00 Å) Cr–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.59 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.56 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to four H1+ atoms. F1- is bonded in a distorted tetrahedral geometry to four H1+ atoms.},
doi = {10.17188/1287987},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}