Materials Data on V2Re2O11 by Materials Project

doi:10.17188/1759217

Title: Materials Data on V2Re2O11 by Materials Project

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Abstract

V2Re2O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ReO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent ReO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two equivalent ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–1.78 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with three equivalent VO4 tetrahedra and corners with twomore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1179005

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; V2Re2O11; O-Re-V

OSTI Identifier:: 1759217

DOI:: https://doi.org/10.17188/1759217

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                    The Materials Project. Materials Data on V2Re2O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759217.

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                    The Materials Project. Materials Data on V2Re2O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759217

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                    The Materials Project. 2020.  
"Materials Data on V2Re2O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759217.  https://www.osti.gov/servlets/purl/1759217. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759217,

  title        = {Materials Data on V2Re2O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V2Re2O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ReO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–30°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share corners with two equivalent ReO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with two equivalent ReO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.72–1.78 Å. In the second Re6+ site, Re6+ is bonded to six O2- atoms to form distorted ReO6 octahedra that share corners with three equivalent VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.74–2.32 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Re6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one V5+ and one Re6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Re6+ atom.},

  doi          = {10.17188/1759217},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1759217

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