Materials Data on MoH4C(NO2)2 by Materials Project

doi:10.17188/1680372

Title: Materials Data on MoH4C(NO2)2 by Materials Project

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Abstract

MoCH4(NO2)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two MoCH4(NO2)2 ribbons oriented in the (1, 0, 0) direction. 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 1.74–2.39 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 1.73–2.39 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site,more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1199647

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; MoH4C(NO2)2; C-H-Mo-N-O

OSTI Identifier:: 1680372

DOI:: https://doi.org/10.17188/1680372

Citation Formats


                    The Materials Project. Materials Data on MoH4C(NO2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1680372.

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                    The Materials Project. Materials Data on MoH4C(NO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680372

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                    The Materials Project. 2019.  
"Materials Data on MoH4C(NO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680372.  https://www.osti.gov/servlets/purl/1680372. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1680372,

  title        = {Materials Data on MoH4C(NO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MoCH4(NO2)2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two MoCH4(NO2)2 ribbons oriented in the (1, 0, 0) direction. 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 1.74–2.39 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 1.73–2.39 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.30 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are seven 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 120 degrees geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.},

  doi          = {10.17188/1680372},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1680372

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