Materials Data on Cu3Mo2O9 by Materials Project

doi:10.17188/1279853

Title: Materials Data on Cu3Mo2O9 by Materials Project

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Abstract

Cu3Mo2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–56°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four MoO4 tetrahedramore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-639719

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; Cu3Mo2O9; Cu-Mo-O

OSTI Identifier:: 1279853

DOI:: https://doi.org/10.17188/1279853

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                    The Materials Project. Materials Data on Cu3Mo2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1279853.

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                    The Materials Project. Materials Data on Cu3Mo2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1279853

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                    The Materials Project. 2020.  
"Materials Data on Cu3Mo2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1279853.  https://www.osti.gov/servlets/purl/1279853. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1279853,

  title        = {Materials Data on Cu3Mo2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cu3Mo2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–56°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with five MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four MoO4 tetrahedra and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.20 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cu–O bond distances ranging from 1.87–2.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms.},

  doi          = {10.17188/1279853},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1279853

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