Materials Data on MgCr2O7 by Materials Project

doi:10.17188/1322600

Title: Materials Data on MgCr2O7 by Materials Project

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Abstract

MgCr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five CrO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.36 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with three equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mvc-7371

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; MgCr2O7; Cr-Mg-O

OSTI Identifier:: 1322600

DOI:: https://doi.org/10.17188/1322600

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                    The Materials Project. Materials Data on MgCr2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1322600.

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                    The Materials Project. Materials Data on MgCr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1322600

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                    The Materials Project. 2020.  
"Materials Data on MgCr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1322600.  https://www.osti.gov/servlets/purl/1322600. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1322600,

  title        = {Materials Data on MgCr2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgCr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five CrO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.36 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with three equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.76 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.59–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom.},

  doi          = {10.17188/1322600},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1322600

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