Materials Data on NiMoO4 by Materials Project

doi:10.17188/1265143

Title: Materials Data on NiMoO4 by Materials Project

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Abstract

NiMoO4 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.34 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.36 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a linear geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-541511

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; NiMoO4; Mo-Ni-O

OSTI Identifier:: 1265143

DOI:: https://doi.org/10.17188/1265143

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                    The Materials Project. Materials Data on NiMoO4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1265143.

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                    The Materials Project. Materials Data on NiMoO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1265143

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                    The Materials Project. 2017.  
"Materials Data on NiMoO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1265143.  https://www.osti.gov/servlets/purl/1265143. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1265143,

  title        = {Materials Data on NiMoO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NiMoO4 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.34 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.36 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mo6+ and two Ni2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mo6+ and three Ni2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mo6+ and one Ni2+ atom.},

  doi          = {10.17188/1265143},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1265143

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