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Title: Materials Data on CsSi3HO7 by Materials Project

Abstract

CsHSi3O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.21 Å. There are a spread of Cs–O bond distances ranging from 3.05–3.67 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. H1+ is bonded in a linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and onemore » H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.« less

Publication Date:
Other Number(s):
mp-758180
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; CsSi3HO7; Cs-H-O-Si
OSTI Identifier:
1291011
DOI:
10.17188/1291011

Citation Formats

The Materials Project. Materials Data on CsSi3HO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291011.
The Materials Project. Materials Data on CsSi3HO7 by Materials Project. United States. doi:10.17188/1291011.
The Materials Project. 2020. "Materials Data on CsSi3HO7 by Materials Project". United States. doi:10.17188/1291011. https://www.osti.gov/servlets/purl/1291011. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1291011,
title = {Materials Data on CsSi3HO7 by Materials Project},
author = {The Materials Project},
abstractNote = {CsHSi3O7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to one H1+ and eight O2- atoms. The Cs–H bond length is 3.21 Å. There are a spread of Cs–O bond distances ranging from 3.05–3.67 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.59 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.64 Å) Si–O bond length. H1+ is bonded in a linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.},
doi = {10.17188/1291011},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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