Materials Data on BaTi(AsO4)2 by Materials Project

doi:10.17188/1704543

Title: Materials Data on BaTi(AsO4)2 by Materials Project

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Abstract

BaTi(AsO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There is two shorter (1.91 Å) and four longer (1.99 Å) Ti–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of As–O bond distances ranging from 1.69–1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.

Publication Date:: Fri Jan 11 23:00:00 EST 2019

Other Number(s):: mp-1214314

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; As-Ba-O-Ti; BaTi(AsO4)2; crystal structure

OSTI Identifier:: 1704543

DOI:: https://doi.org/10.17188/1704543

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                    Materials Data on BaTi(AsO4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1704543.

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                    Materials Data on BaTi(AsO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1704543

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                    2019.  
"Materials Data on BaTi(AsO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1704543.  https://www.osti.gov/servlets/purl/1704543. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1704543,

  title        = {Materials Data on BaTi(AsO4)2 by Materials Project},

  
  abstractNote = {BaTi(AsO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.29 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There is two shorter (1.91 Å) and four longer (1.99 Å) Ti–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of As–O bond distances ranging from 1.69–1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom.},

  doi          = {10.17188/1704543},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 23:00:00 EST 2019},

  month        = {Fri Jan 11 23:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1704543

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