Materials Data on TaAsO5 by Materials Project

doi:10.17188/1678972

Title: Materials Data on TaAsO5 by Materials Project

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Abstract

TaAsO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is two shorter (1.69 Å) and two longer (1.70 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1208608

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; TaAsO5; As-O-Ta

OSTI Identifier:: 1678972

DOI:: https://doi.org/10.17188/1678972

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                    The Materials Project. Materials Data on TaAsO5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1678972.

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                    The Materials Project. Materials Data on TaAsO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678972

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                    The Materials Project. 2019.  
"Materials Data on TaAsO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678972.  https://www.osti.gov/servlets/purl/1678972. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1678972,

  title        = {Materials Data on TaAsO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TaAsO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is two shorter (1.69 Å) and two longer (1.70 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.},

  doi          = {10.17188/1678972},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1678972

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