Materials Data on NaCuMoO5 by Materials Project

doi:10.17188/1685607

Title: Materials Data on NaCuMoO5 by Materials Project

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Abstract

NaMoCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mo6+, and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mo6+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+more » and two equivalent Cu3+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1200315

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; NaCuMoO5; Cu-Mo-Na-O

OSTI Identifier:: 1685607

DOI:: https://doi.org/10.17188/1685607

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                    The Materials Project. Materials Data on NaCuMoO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1685607.

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                    The Materials Project. Materials Data on NaCuMoO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1685607

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                    The Materials Project. 2020.  
"Materials Data on NaCuMoO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1685607.  https://www.osti.gov/servlets/purl/1685607. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1685607,

  title        = {Materials Data on NaCuMoO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaMoCuO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.91 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mo–O bond distances ranging from 1.75–1.91 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent MoO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mo6+, and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mo6+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Cu3+ atoms.},

  doi          = {10.17188/1685607},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1685607

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