Materials Data on Mo6H2N2Cl14O by Materials Project

doi:10.17188/1707925

Title: Materials Data on Mo6H2N2Cl14O by Materials Project

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Abstract

(Mo3NCl7)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Mo3NCl7 framework. In the Mo3NCl7 framework, there are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.38–2.62 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form distorted edge-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.34–2.56 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form distorted edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.36–2.58 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All N–Cl bond lengths are 3.54 Å. In the second N3- site, N3- is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.33 Å) and two longer (3.35 Å) N–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1211112

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; Mo6H2N2Cl14O; Cl-H-Mo-N-O

OSTI Identifier:: 1707925

DOI:: https://doi.org/10.17188/1707925

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                    The Materials Project. Materials Data on Mo6H2N2Cl14O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1707925.

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                    The Materials Project. Materials Data on Mo6H2N2Cl14O by Materials Project.  United States.  doi:https://doi.org/10.17188/1707925

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                    The Materials Project. 2020.  
"Materials Data on Mo6H2N2Cl14O by Materials Project".  United States.  doi:https://doi.org/10.17188/1707925.  https://www.osti.gov/servlets/purl/1707925. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1707925,

  title        = {Materials Data on Mo6H2N2Cl14O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Mo3NCl7)2H2O crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four water molecules and one Mo3NCl7 framework. In the Mo3NCl7 framework, there are three inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.38–2.62 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form distorted edge-sharing MoCl5 trigonal bipyramids. There are a spread of Mo–Cl bond distances ranging from 2.34–2.56 Å. In the third Mo+3.33+ site, Mo+3.33+ is bonded to five Cl1- atoms to form distorted edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.36–2.58 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. All N–Cl bond lengths are 3.54 Å. In the second N3- site, N3- is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (3.33 Å) and two longer (3.35 Å) N–Cl bond lengths. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.33+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo+3.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.33+ and one N3- atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo+3.33+ and three N3- atoms.},

  doi          = {10.17188/1707925},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1707925

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