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Title: Materials Data on CrH5O4 by Materials Project

Abstract

Cr(OH)3.H2O crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Cr(OH)3.H2O sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.12 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bondmore » geometry to two equivalent Cr3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Cr3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1226463
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; CrH5O4; Cr-H-O
OSTI Identifier:
1708077
DOI:
https://doi.org/10.17188/1708077

Citation Formats

The Materials Project. Materials Data on CrH5O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1708077.
The Materials Project. Materials Data on CrH5O4 by Materials Project. United States. doi:https://doi.org/10.17188/1708077
The Materials Project. 2020. "Materials Data on CrH5O4 by Materials Project". United States. doi:https://doi.org/10.17188/1708077. https://www.osti.gov/servlets/purl/1708077. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1708077,
title = {Materials Data on CrH5O4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr(OH)3.H2O crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Cr(OH)3.H2O sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.12 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Cr3+ and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cr3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Cr3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms.},
doi = {10.17188/1708077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}