Materials Data on Zn2Mo3O8 by Materials Project

doi:10.17188/1194079

Title: Materials Data on Zn2Mo3O8 by Materials Project

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Abstract

Zn2Mo3O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.03–2.15 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.10 Å) and three longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are one shorter (1.99 Å) and three longer (2.06 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-19216

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; Zn2Mo3O8; Mo-O-Zn

OSTI Identifier:: 1194079

DOI:: https://doi.org/10.17188/1194079

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                    The Materials Project. Materials Data on Zn2Mo3O8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1194079.

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                    The Materials Project. Materials Data on Zn2Mo3O8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1194079

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                    The Materials Project. 2020.  
"Materials Data on Zn2Mo3O8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1194079.  https://www.osti.gov/servlets/purl/1194079. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1194079,

  title        = {Materials Data on Zn2Mo3O8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zn2Mo3O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.03–2.15 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.10 Å) and three longer (2.28 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are one shorter (1.99 Å) and three longer (2.06 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded to three equivalent Mo4+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnMo3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Mo4+ and two Zn2+ atoms to form distorted OZn2Mo2 tetrahedra that share corners with two equivalent OZn2Mo2 tetrahedra, a cornercorner with one OZnMo3 trigonal pyramid, edges with two equivalent OZn2Mo2 tetrahedra, and an edgeedge with one OZnMo3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo4+ and one Zn2+ atom.},

  doi          = {10.17188/1194079},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1194079

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