Materials Data on TaAsO4 by Materials Project

doi:10.17188/1290500

Title: Materials Data on TaAsO4 by Materials Project

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Abstract

TaAsO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ta–O bond distances ranging from 1.91–2.03 Å. As3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.79–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent As3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-756401

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; TaAsO4; As-O-Ta

OSTI Identifier:: 1290500

DOI:: https://doi.org/10.17188/1290500

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                    The Materials Project. Materials Data on TaAsO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290500.

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                    The Materials Project. Materials Data on TaAsO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290500

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                    The Materials Project. 2020.  
"Materials Data on TaAsO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290500.  https://www.osti.gov/servlets/purl/1290500. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1290500,

  title        = {Materials Data on TaAsO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaAsO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ta–O bond distances ranging from 1.91–2.03 Å. As3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.79–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent As3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.},

  doi          = {10.17188/1290500},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290500

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