Materials Data on BaV10O15 by Materials Project

doi:10.17188/1194469

Title: Materials Data on BaV10O15 by Materials Project

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Abstract

BaV10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with sixteen VO6 octahedra, edges with six VO6 octahedra, and faces with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Ba–O bond distances ranging from 2.90–3.09 Å. There are three inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of V–O bond distances ranging from 2.07–2.12 Å. In the second V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five VO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the third V+2.80+ site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-19458

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; BaV10O15; Ba-O-V

OSTI Identifier:: 1194469

DOI:: https://doi.org/10.17188/1194469

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                    The Materials Project. Materials Data on BaV10O15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194469.

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                    The Materials Project. Materials Data on BaV10O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194469

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                    The Materials Project. 2020.  
"Materials Data on BaV10O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194469.  https://www.osti.gov/servlets/purl/1194469. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1194469,

  title        = {Materials Data on BaV10O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaV10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with sixteen VO6 octahedra, edges with six VO6 octahedra, and faces with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Ba–O bond distances ranging from 2.90–3.09 Å. There are three inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of V–O bond distances ranging from 2.07–2.12 Å. In the second V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five VO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the third V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with seven VO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with six VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of V–O bond distances ranging from 1.99–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four V+2.80+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six V+2.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four V+2.80+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.80+ atoms.},

  doi          = {10.17188/1194469},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1194469

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