Materials Data on Cr(ReO3)2 by Materials Project

doi:10.17188/1688845

Title: Materials Data on Cr(ReO3)2 by Materials Project

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Abstract

Cr(ReO3)2 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.89 Å) and four longer (2.00 Å) Cr–O bond length. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent ReO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr3+ and two equivalent Re+4.50+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1226109

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; Cr(ReO3)2; Cr-O-Re

OSTI Identifier:: 1688845

DOI:: https://doi.org/10.17188/1688845

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                    The Materials Project. Materials Data on Cr(ReO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688845.

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                    The Materials Project. Materials Data on Cr(ReO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688845

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                    The Materials Project. 2020.  
"Materials Data on Cr(ReO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688845.  https://www.osti.gov/servlets/purl/1688845. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1688845,

  title        = {Materials Data on Cr(ReO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cr(ReO3)2 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with eight equivalent ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There is two shorter (1.89 Å) and four longer (2.00 Å) Cr–O bond length. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with four equivalent ReO6 octahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Re+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr3+ and two equivalent Re+4.50+ atoms.},

  doi          = {10.17188/1688845},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1688845

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