Materials Data on CrSi2P2C12(NCl)2 by Materials Project

doi:10.17188/1732936

Title: Materials Data on CrSi2P2C12(NCl)2 by Materials Project

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Abstract

CrSi2C12P2(NCl)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Cr6+ is bonded in a square co-planar geometry to two equivalent N3- and two equivalent Cl1- atoms. Both Cr–N bond lengths are 2.25 Å. Both Cr–Cl bond lengths are 2.28 Å. Si4+ is bonded in a 1-coordinate geometry to three C+1.33- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.88–2.01 Å. The Si–N bond length is 1.69 Å. There are six inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 3-coordinate geometry to one Si4+, one C+1.33-, and one P5+ atom. The C–C bond length is 1.40 Å. The C–P bond length is 1.74 Å. In the second C+1.33- site, C+1.33- is bonded in a distorted linear geometry to one C+1.33- and one P5+ atom. The C–C bond length is 1.24 Å. The C–P bond length is 1.72 Å. In the third C+1.33- site, C+1.33- is bonded in a linear geometry to two C+1.33- atoms. There is one shorter (1.24 Å) and one longer (1.33 Å) C–C bond length. In the fourth C+1.33- site, C+1.33- is bonded in a 3-coordinate geometry to one Si4+ and two C+1.33- atoms.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1182819

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; CrSi2P2C12(NCl)2; C-Cl-Cr-N-P-Si

OSTI Identifier:: 1732936

DOI:: https://doi.org/10.17188/1732936

Citation Formats


                    The Materials Project. Materials Data on CrSi2P2C12(NCl)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732936.

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                    The Materials Project. Materials Data on CrSi2P2C12(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732936

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                    The Materials Project. 2019.  
"Materials Data on CrSi2P2C12(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732936.  https://www.osti.gov/servlets/purl/1732936. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1732936,

  title        = {Materials Data on CrSi2P2C12(NCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrSi2C12P2(NCl)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Cr6+ is bonded in a square co-planar geometry to two equivalent N3- and two equivalent Cl1- atoms. Both Cr–N bond lengths are 2.25 Å. Both Cr–Cl bond lengths are 2.28 Å. Si4+ is bonded in a 1-coordinate geometry to three C+1.33- and one N3- atom. There are a spread of Si–C bond distances ranging from 1.88–2.01 Å. The Si–N bond length is 1.69 Å. There are six inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 3-coordinate geometry to one Si4+, one C+1.33-, and one P5+ atom. The C–C bond length is 1.40 Å. The C–P bond length is 1.74 Å. In the second C+1.33- site, C+1.33- is bonded in a distorted linear geometry to one C+1.33- and one P5+ atom. The C–C bond length is 1.24 Å. The C–P bond length is 1.72 Å. In the third C+1.33- site, C+1.33- is bonded in a linear geometry to two C+1.33- atoms. There is one shorter (1.24 Å) and one longer (1.33 Å) C–C bond length. In the fourth C+1.33- site, C+1.33- is bonded in a 3-coordinate geometry to one Si4+ and two C+1.33- atoms. The C–C bond length is 1.30 Å. In the fifth C+1.33- site, C+1.33- is bonded in a linear geometry to two C+1.33- atoms. In the sixth C+1.33- site, C+1.33- is bonded in a 1-coordinate geometry to one Si4+ and one C+1.33- atom. P5+ is bonded in a trigonal non-coplanar geometry to two C+1.33- and one N3- atom. The P–N bond length is 1.60 Å. N3- is bonded in a 2-coordinate geometry to one Cr6+, one Si4+, and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Cr6+ atom.},

  doi          = {10.17188/1732936},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1732936

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