Materials Data on V5BO9 by Materials Project

doi:10.17188/1299824

Title: Materials Data on V5BO9 by Materials Project

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Abstract

V5BO9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with two VO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, and edges with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent VO6 octahedra, corners with three VO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.88–1.97 Å. In the third V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with two equivalent VO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-770506

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; V5BO9; B-O-V

OSTI Identifier:: 1299824

DOI:: https://doi.org/10.17188/1299824

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                    The Materials Project. Materials Data on V5BO9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1299824.

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                    The Materials Project. Materials Data on V5BO9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1299824

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                    The Materials Project. 2020.  
"Materials Data on V5BO9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1299824.  https://www.osti.gov/servlets/purl/1299824. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1299824,

  title        = {Materials Data on V5BO9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V5BO9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO4 tetrahedra, corners with two VO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, and edges with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent VO6 octahedra, corners with three VO5 trigonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.88–1.97 Å. In the third V3+ site, V3+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with two equivalent VO4 tetrahedra, edges with two equivalent VO6 octahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.92–2.21 Å. In the fourth V3+ site, V3+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.92–2.18 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V3+ and one B3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the third O2- site, O2- is bonded to four V3+ atoms to form corner-sharing OV4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V3+ and one B3+ atom. In the fifth O2- site, O2- is bonded to four V3+ atoms to form corner-sharing OV4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three V3+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V3+ atoms.},

  doi          = {10.17188/1299824},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1299824

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