Materials Data on BAsO4 by Materials Project

doi:10.17188/1188130

Title: Materials Data on BAsO4 by Materials Project

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Abstract

BAsO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one As5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-11654

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; BAsO4; As-B-O

OSTI Identifier:: 1188130

DOI:: https://doi.org/10.17188/1188130

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                    The Materials Project. Materials Data on BAsO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188130.

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                    The Materials Project. Materials Data on BAsO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188130

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                    The Materials Project. 2020.  
"Materials Data on BAsO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188130.  https://www.osti.gov/servlets/purl/1188130. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1188130,

  title        = {Materials Data on BAsO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BAsO4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. All B–O bond lengths are 1.48 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one As5+ atom.},

  doi          = {10.17188/1188130},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1188130

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