Materials Data on ThV2TeO12 by Materials Project

doi:10.17188/1685604

Title: Materials Data on ThV2TeO12 by Materials Project

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Abstract

ThV2TeO12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.63 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.64–2.08 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted water-like geometry to one Th, one V, and one Te atom. In the third O site, O is bonded in a bent 120more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1196774

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; ThV2TeO12; O-Te-Th-V

OSTI Identifier:: 1685604

DOI:: https://doi.org/10.17188/1685604

Citation Formats


                    The Materials Project. Materials Data on ThV2TeO12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685604.

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                    The Materials Project. Materials Data on ThV2TeO12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685604

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                    The Materials Project. 2020.  
"Materials Data on ThV2TeO12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685604.  https://www.osti.gov/servlets/purl/1685604. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1685604,

  title        = {Materials Data on ThV2TeO12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThV2TeO12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Th–O bond distances ranging from 2.31–2.63 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.64–2.08 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.69–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted water-like geometry to one Th, one V, and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one V and one Te atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one V atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Th and one Te atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one V atom. In the ninth O site, O is bonded in a single-bond geometry to one Th atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Th, one V, and one Te atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one V and one Te atom. In the twelfth O site, O is bonded in a single-bond geometry to one Th atom.},

  doi          = {10.17188/1685604},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1685604

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