Materials Data on TaGaO4 by Materials Project

doi:10.17188/1289007

Title: Materials Data on TaGaO4 by Materials Project

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Abstract

GaTaO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (1.99 Å) and two longer (2.10 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Ga3+ atoms.

Authors:: The Materials Project

Publication Date:: 2017-05-10

Other Number(s):: mp-753378

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; TaGaO4; Ga-O-Ta

OSTI Identifier:: 1289007

DOI:: https://doi.org/10.17188/1289007

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                    The Materials Project. Materials Data on TaGaO4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1289007.

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                    The Materials Project. Materials Data on TaGaO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289007

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                    The Materials Project. 2017.  
"Materials Data on TaGaO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289007.  https://www.osti.gov/servlets/purl/1289007. Pub date:Wed May 10 00:00:00 EDT 2017

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@article{osti_1289007,

  title        = {Materials Data on TaGaO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaTaO4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ta–O bond distances ranging from 1.92–2.15 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (1.99 Å) and two longer (2.10 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two equivalent Ga3+ atoms.},

  doi          = {10.17188/1289007},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289007

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