Materials Data on Ba2Nb2TeO10 by Materials Project

doi:10.17188/1269700

Title: Materials Data on Ba2Nb2TeO10 by Materials Project

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Abstract

Ba2Nb2TeO10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent NbO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Nb–O bond distances ranging from 1.82–2.32 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.92 Å) and four longer (1.98 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-557108

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; Ba2Nb2TeO10; Ba-Nb-O-Te

OSTI Identifier:: 1269700

DOI:: https://doi.org/10.17188/1269700

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                    The Materials Project. Materials Data on Ba2Nb2TeO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269700.

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                    The Materials Project. Materials Data on Ba2Nb2TeO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269700

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                    The Materials Project. 2020.  
"Materials Data on Ba2Nb2TeO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269700.  https://www.osti.gov/servlets/purl/1269700. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1269700,

  title        = {Materials Data on Ba2Nb2TeO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Nb2TeO10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one TeO6 octahedra, corners with two equivalent NbO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Nb–O bond distances ranging from 1.82–2.32 Å. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent NbO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.92 Å) and four longer (1.98 Å) Te–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Nb5+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Nb5+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Nb5+, and one Te6+ atom.},

  doi          = {10.17188/1269700},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1269700

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