Materials Data on MgVCuO4 by Materials Project

doi:10.17188/1666992

Title: Materials Data on MgVCuO4 by Materials Project

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Abstract

CuMgVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra, corners with six equivalent CuO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are two shorter (2.12 Å) and four longer (2.15 Å) Mg–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MgO6 octahedra, corners with two equivalent CuO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is two shorter (1.74 Å) and two longer (1.81 Å) V–O bond length. Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with six equivalent MgO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are two shorter (1.95 Å) and two longer (2.22 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one V5+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharingmore »« less

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1103557

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; MgVCuO4; Cu-Mg-O-V

OSTI Identifier:: 1666992

DOI:: https://doi.org/10.17188/1666992

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                    The Materials Project. Materials Data on MgVCuO4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1666992.

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                    The Materials Project. Materials Data on MgVCuO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666992

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                    The Materials Project. 2018.  
"Materials Data on MgVCuO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666992.  https://www.osti.gov/servlets/purl/1666992. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1666992,

  title        = {Materials Data on MgVCuO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CuMgVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent VO4 tetrahedra, corners with six equivalent CuO4 tetrahedra, and edges with two equivalent MgO6 octahedra. There are two shorter (2.12 Å) and four longer (2.15 Å) Mg–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MgO6 octahedra, corners with two equivalent CuO4 tetrahedra, and an edgeedge with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There is two shorter (1.74 Å) and two longer (1.81 Å) V–O bond length. Cu1+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with six equivalent MgO6 octahedra, corners with two equivalent VO4 tetrahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are two shorter (1.95 Å) and two longer (2.22 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one V5+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing OMg2VCu tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one V5+, and one Cu1+ atom.},

  doi          = {10.17188/1666992},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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