Materials Data on Mo2H3(CO2)4 by Materials Project

doi:10.17188/1288146

Title: Materials Data on Mo2H3(CO2)4 by Materials Project

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Abstract

Mo2H3(CO2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four Mo2H3(CO2)4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.19–2.50 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.19–2.52 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 Å. In the third C+0.25+ site, C+0.25+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å.more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-743952

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; Mo2H3(CO2)4; C-H-Mo-O

OSTI Identifier:: 1288146

DOI:: https://doi.org/10.17188/1288146

Citation Formats


                    The Materials Project. Materials Data on Mo2H3(CO2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288146.

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                    The Materials Project. Materials Data on Mo2H3(CO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288146

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                    The Materials Project. 2020.  
"Materials Data on Mo2H3(CO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288146.  https://www.osti.gov/servlets/purl/1288146. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1288146,

  title        = {Materials Data on Mo2H3(CO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mo2H3(CO2)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four Mo2H3(CO2)4 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.19–2.50 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.19–2.52 Å. There are four inequivalent C+0.25+ sites. In the first C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.28 Å. In the third C+0.25+ site, C+0.25+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the fourth C+0.25+ site, C+0.25+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+ and one C+0.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ and one C+0.25+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C+0.25+ atom.},

  doi          = {10.17188/1288146},

  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/10.17188/1288146

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