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Title: Materials Data on CrH15S2O15 by Materials Project

Abstract

CrH15S2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are fifteen 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 (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the sixth H1+ site,more » H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ and one S6+ atom. In the fifteenth 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-744264
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; CrH15S2O15; Cr-H-O-S
OSTI Identifier:
1288217
DOI:
https://doi.org/10.17188/1288217

Citation Formats

The Materials Project. Materials Data on CrH15S2O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288217.
The Materials Project. Materials Data on CrH15S2O15 by Materials Project. United States. doi:https://doi.org/10.17188/1288217
The Materials Project. 2020. "Materials Data on CrH15S2O15 by Materials Project". United States. doi:https://doi.org/10.17188/1288217. https://www.osti.gov/servlets/purl/1288217. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288217,
title = {Materials Data on CrH15S2O15 by Materials Project},
author = {The Materials Project},
abstractNote = {CrH15S2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are fifteen 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 (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.55 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.75 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cr3+ and two H1+ atoms.},
doi = {10.17188/1288217},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}