Materials Data on BaV2(AsO5)2 by Materials Project

doi:10.17188/1688945

Title: Materials Data on BaV2(AsO5)2 by Materials Project

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Abstract

BaV2(AsO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.23 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are amore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1227827

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; BaV2(AsO5)2; As-Ba-O-V

OSTI Identifier:: 1688945

DOI:: https://doi.org/10.17188/1688945

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                    The Materials Project. Materials Data on BaV2(AsO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688945.

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                    The Materials Project. Materials Data on BaV2(AsO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688945

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                    The Materials Project. 2020.  
"Materials Data on BaV2(AsO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688945.  https://www.osti.gov/servlets/purl/1688945. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1688945,

  title        = {Materials Data on BaV2(AsO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaV2(AsO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.23 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. There are four inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one As4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one As4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one V5+, and one As4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one V5+, and one As4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom.},

  doi          = {10.17188/1688945},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1688945

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