Materials Data on CaVSi4H12O11 by Materials Project

doi:10.17188/1680154

Title: Materials Data on CaVSi4H12O11 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1214832

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; CaVSi4H12O11; Ca-H-O-Si-V

OSTI Identifier:: 1680154

DOI:: https://doi.org/10.17188/1680154

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                    The Materials Project. Materials Data on CaVSi4H12O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680154.

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                    The Materials Project. Materials Data on CaVSi4H12O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680154

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1680154

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