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Title: Materials Data on SrH4(SO4)3 by Materials Project

Abstract

SrH4(SO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 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 (1.02 Å) and one longer (1.66 Å) H–O bond length. In the second 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 (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are three 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 1.45–1.56 Å. In themore » second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one S6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-757723
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; SrH4(SO4)3; H-O-S-Sr
OSTI Identifier:
1290874
DOI:
https://doi.org/10.17188/1290874

Citation Formats

The Materials Project. Materials Data on SrH4(SO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290874.
The Materials Project. Materials Data on SrH4(SO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1290874
The Materials Project. 2020. "Materials Data on SrH4(SO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1290874. https://www.osti.gov/servlets/purl/1290874. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1290874,
title = {Materials Data on SrH4(SO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrH4(SO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.89 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 (1.02 Å) and one longer (1.66 Å) H–O bond length. In the second 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 (1.67 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. There are three 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 1.45–1.56 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one H1+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one S6+ atom.},
doi = {10.17188/1290874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}