Materials Data on TaAsO4 by Materials Project

doi:10.17188/1289598

Title: Materials Data on TaAsO4 by Materials Project

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Abstract

TaAsO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.19 Å. As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-754840

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:: 1289598

DOI:: https://doi.org/10.17188/1289598

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                    The Materials Project. Materials Data on TaAsO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289598.

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                    The Materials Project. Materials Data on TaAsO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289598

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                    The Materials Project. 2020.  
"Materials Data on TaAsO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289598.  https://www.osti.gov/servlets/purl/1289598. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1289598,

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

  author       = {The Materials Project},

  abstractNote = {TaAsO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted edge-sharing TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.93–2.19 Å. As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ta5+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As3+ atom.},

  doi          = {10.17188/1289598},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1289598

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