Materials Data on BaV2SeO8 by Materials Project

doi:10.17188/1744232

Title: Materials Data on BaV2SeO8 by Materials Project

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Abstract

BaV2SeO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.78 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Se4+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1200210

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; BaV2SeO8; Ba-O-Se-V

OSTI Identifier:: 1744232

DOI:: https://doi.org/10.17188/1744232

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                    The Materials Project. Materials Data on BaV2SeO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1744232.

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                    The Materials Project. Materials Data on BaV2SeO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1744232

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                    The Materials Project. 2020.  
"Materials Data on BaV2SeO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1744232.  https://www.osti.gov/servlets/purl/1744232. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1744232,

  title        = {Materials Data on BaV2SeO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaV2SeO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.33 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.68 Å) and two longer (1.78 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Se4+ atom.},

  doi          = {10.17188/1744232},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1744232

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