Materials Data on MoO3 by Materials Project

doi:10.17188/1287047

Title: Materials Data on MoO3 by Materials Project

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Abstract

MoO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.71–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms.

Publication Date:: Sat May 02 04:00:00 UTC 2020

Other Number(s):: mp-715474

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Mo-O; MoO3; crystal structure

OSTI Identifier:: 1287047

DOI:: https://doi.org/10.17188/1287047

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                    Materials Data on MoO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287047.

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                    Materials Data on MoO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287047

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                    2020.  
"Materials Data on MoO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287047.  https://www.osti.gov/servlets/purl/1287047. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1287047,

  title        = {Materials Data on MoO3 by Materials Project},

  
  abstractNote = {MoO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.71–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms.},

  doi          = {10.17188/1287047},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 04:00:00 UTC 2020},

  month        = {Sat May 02 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1287047

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Materials Data on MoO3 by Materials Project

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MoO3 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.71–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bondedmore »« less
Materials Data on MoO3 by Materials Project

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MoO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Mo–O bond distances ranging from 1.77–2.24 Å. There are six inequivalent O2- sites.more »« less
Materials Data on MoO3 by Materials Project

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MoO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. There are six inequivalent O2- sites.more »« less
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MoO3 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo6+ atoms. In the third O2- site, O2- is bondedmore »« less
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MoO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There are a spread of Mo–O bond distances ranging from 1.77–2.21 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–31°. There are a spread of Mo–O bond distances ranging from 1.77–2.21 Å. In the third Mo6+ site, Mo6+more »« less

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