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Title: Materials Data on CaVSi4H12O11 by Materials Project

Abstract

CaVSi4O11(H2)6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twenty-eight hydrogen molecules and one CaVSi4O11 framework. In the CaVSi4O11 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Ca–O bond lengths. V2+ is bonded to five O2- 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 1.63–2.04 Å. There are two inequivalent Si2+ sites. In the first Si2+ site, Si2+ is bonded to four O2- 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 1.63–1.65 Å. In the second Si2+ site, Si2+ is bonded to four O2- 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 1.63–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si2+more » atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V2+, and one Si2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V2+, and one Si2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si2+ atoms.« less

Publication Date:
Other Number(s):
mp-1214832
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; CaVSi4H12O11; Ca-H-O-Si-V
OSTI Identifier:
1680154
DOI:
https://doi.org/10.17188/1680154

Citation Formats

The Materials Project. Materials Data on CaVSi4H12O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680154.
The Materials Project. Materials Data on CaVSi4H12O11 by Materials Project. United States. doi:https://doi.org/10.17188/1680154
The Materials Project. 2020. "Materials Data on CaVSi4H12O11 by Materials Project". United States. doi:https://doi.org/10.17188/1680154. https://www.osti.gov/servlets/purl/1680154. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680154,
title = {Materials Data on CaVSi4H12O11 by Materials Project},
author = {The Materials Project},
abstractNote = {CaVSi4O11(H2)6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twenty-eight hydrogen molecules and one CaVSi4O11 framework. In the CaVSi4O11 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.28 Å) and two longer (2.30 Å) Ca–O bond lengths. V2+ is bonded to five O2- 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 1.63–2.04 Å. There are two inequivalent Si2+ sites. In the first Si2+ site, Si2+ is bonded to four O2- 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 1.63–1.65 Å. In the second Si2+ site, Si2+ is bonded to four O2- 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 1.63–1.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V2+, and one Si2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V2+, and one Si2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si2+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si2+ atoms.},
doi = {10.17188/1680154},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}