Materials Data on MoP2NCl12 by Materials Project

doi:10.17188/1277020

Title: Materials Data on MoP2NCl12 by Materials Project

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Abstract

MoCl6P2NCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hexachloromolybdenum molecules and four P2NCl6 clusters. In each P2NCl6 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.99 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-582976

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; MoP2NCl12; Cl-Mo-N-P

OSTI Identifier:: 1277020

DOI:: https://doi.org/10.17188/1277020

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                    The Materials Project. Materials Data on MoP2NCl12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277020.

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                    The Materials Project. Materials Data on MoP2NCl12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277020

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                    The Materials Project. 2020.  
"Materials Data on MoP2NCl12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277020.  https://www.osti.gov/servlets/purl/1277020. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1277020,

  title        = {Materials Data on MoP2NCl12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MoCl6P2NCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hexachloromolybdenum molecules and four P2NCl6 clusters. In each P2NCl6 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.99 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},

  doi          = {10.17188/1277020},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1277020

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