Materials Data on MoH(ClO)2 by Materials Project

doi:10.17188/1656352

Title: Materials Data on MoH(ClO)2 by Materials Project

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Abstract

MoH(OCl)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two MoH(OCl)2 ribbons oriented in the (1, 0, 0) direction. Mo5+ is bonded in a 5-coordinate geometry to one H1+, three O2-, and two equivalent Cl1- atoms. The Mo–H bond length is 2.47 Å. There are a spread of Mo–O bond distances ranging from 1.70–2.10 Å. Both Mo–Cl bond lengths are 2.32 Å. H1+ is bonded in a single-bond geometry to one Mo5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo5+ atoms. Cl1- is bonded in a single-bond geometry to one Mo5+ atom.

Publication Date:: 2019-01-11

Other Number(s):: mp-1210599

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; Cl-H-Mo-O; MoH(ClO)2; crystal structure

OSTI Identifier:: 1656352

DOI:: https://doi.org/10.17188/1656352

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                    Materials Data on MoH(ClO)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1656352.

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                    Materials Data on MoH(ClO)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656352

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                    2019.  
"Materials Data on MoH(ClO)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656352.  https://www.osti.gov/servlets/purl/1656352. Pub date:Fri Jan 11 23:00:00 EST 2019

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@article{osti_1656352,

  title        = {Materials Data on MoH(ClO)2 by Materials Project},

  
  abstractNote = {MoH(OCl)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is one-dimensional and consists of two MoH(OCl)2 ribbons oriented in the (1, 0, 0) direction. Mo5+ is bonded in a 5-coordinate geometry to one H1+, three O2-, and two equivalent Cl1- atoms. The Mo–H bond length is 2.47 Å. There are a spread of Mo–O bond distances ranging from 1.70–2.10 Å. Both Mo–Cl bond lengths are 2.32 Å. H1+ is bonded in a single-bond geometry to one Mo5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Mo5+ atoms. Cl1- is bonded in a single-bond geometry to one Mo5+ atom.},

  doi          = {10.17188/1656352},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1656352

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