Materials Data on V3BO6 by Materials Project

doi:10.17188/1299733

Title: Materials Data on V3BO6 by Materials Project

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Abstract

V3BO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent VO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.91–2.20 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with three VO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.91–2.15 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six VO6 octahedra and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-770370

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; V3BO6; B-O-V

OSTI Identifier:: 1299733

DOI:: https://doi.org/10.17188/1299733

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                    The Materials Project. Materials Data on V3BO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299733.

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                    The Materials Project. Materials Data on V3BO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1299733

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                    The Materials Project. 2020.  
"Materials Data on V3BO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1299733.  https://www.osti.gov/servlets/purl/1299733. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1299733,

  title        = {Materials Data on V3BO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V3BO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with eight equivalent VO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.91–2.20 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with three VO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of V–O bond distances ranging from 1.91–2.15 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with six VO6 octahedra and edges with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three V3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three V3+ and one B3+ atom.},

  doi          = {10.17188/1299733},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1299733

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