Materials Data on MgCuBiO5 by Materials Project

doi:10.17188/1322616

Title: Materials Data on MgCuBiO5 by Materials Project

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Abstract

MgCuBiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.64 Å. Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Cu–O bond distances ranging from 1.84–2.35 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Bi–O bond distances ranging from 2.11–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mvc-7427

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; MgCuBiO5; Bi-Cu-Mg-O

OSTI Identifier:: 1322616

DOI:: https://doi.org/10.17188/1322616

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                    The Materials Project. Materials Data on MgCuBiO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1322616.

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                    The Materials Project. Materials Data on MgCuBiO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1322616

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                    The Materials Project. 2020.  
"Materials Data on MgCuBiO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1322616.  https://www.osti.gov/servlets/purl/1322616. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1322616,

  title        = {Materials Data on MgCuBiO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgCuBiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.09–2.64 Å. Cu3+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent BiO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Cu–O bond distances ranging from 1.84–2.35 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Bi–O bond distances ranging from 2.11–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu3+ and two equivalent Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Bi5+ atoms.},

  doi          = {10.17188/1322616},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1322616

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