Materials Data on BaMgTe2O7 by Materials Project

doi:10.17188/1310811

Title: Materials Data on BaMgTe2O7 by Materials Project

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Abstract

BaMgTe2O7 crystallizes in the orthorhombic Ama2 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 2.83–3.06 Å. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with three equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. In the second Te5+ site, Te5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Te5+ atoms. In the second O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-865532

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; BaMgTe2O7; Ba-Mg-O-Te

OSTI Identifier:: 1310811

DOI:: https://doi.org/10.17188/1310811

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                    The Materials Project. Materials Data on BaMgTe2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1310811.

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                    The Materials Project. Materials Data on BaMgTe2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1310811

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                    The Materials Project. 2020.  
"Materials Data on BaMgTe2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1310811.  https://www.osti.gov/servlets/purl/1310811. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1310811,

  title        = {Materials Data on BaMgTe2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaMgTe2O7 crystallizes in the orthorhombic Ama2 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 2.83–3.06 Å. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with three equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with three equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. In the second Te5+ site, Te5+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.34 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Te5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mg2+, and one Te5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two Te5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Mg2+, and one Te5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te5+ atoms.},

  doi          = {10.17188/1310811},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1310811

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