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Title: Materials Data on CaVSi4(H2O5)3 by Materials Project

Abstract

CaVSi4(H2O5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.93 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.27 Å) H–O bond length. In the secondmore » H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted tetrahedral geometry to four H atoms. In the fifth O site, O is bonded in a linear geometry to one Ca and one H atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one V, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one V, and one Si atom. In the ninth O site, O is bonded in a linear geometry to two Si atoms.« less

Publication Date:
Other Number(s):
mp-1201439
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; CaVSi4(H2O5)3; Ca-H-O-Si-V
OSTI Identifier:
1726651
DOI:
10.17188/1726651

Citation Formats

The Materials Project. Materials Data on CaVSi4(H2O5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1726651.
The Materials Project. Materials Data on CaVSi4(H2O5)3 by Materials Project. United States. doi:10.17188/1726651.
The Materials Project. 2020. "Materials Data on CaVSi4(H2O5)3 by Materials Project". United States. doi:10.17188/1726651. https://www.osti.gov/servlets/purl/1726651. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1726651,
title = {Materials Data on CaVSi4(H2O5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaVSi4(H2O5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.93 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.27 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted tetrahedral geometry to four H atoms. In the fifth O site, O is bonded in a linear geometry to one Ca and one H atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one V, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one V, and one Si atom. In the ninth O site, O is bonded in a linear geometry to two Si atoms.},
doi = {10.17188/1726651},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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