Materials Data on TeP2C6(NCl)2 by Materials Project

doi:10.17188/1680830

Title: Materials Data on TeP2C6(NCl)2 by Materials Project

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Abstract

C6P2Te(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6P2Te(NCl)2 clusters. there are six inequivalent C sites. In the first C site, C is bonded in a 2-coordinate geometry to two C atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–C bond length. In the second C site, C is bonded in an L-shaped geometry to one C and one P5+ atom. The C–C bond length is 1.36 Å. The C–P bond length is 1.90 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C atom. The C–C bond length is 1.35 Å. In the fourth C site, C is bonded in a bent 120 degrees geometry to two C atoms. In the fifth C site, C is bonded in a distorted single-bond geometry to one C, one P5+, and one Cl1- atom. The C–P bond length is 1.88 Å. The C–Cl bond length is 1.71 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to one C and one P5+ atom. The C–P bond length is 2.01 Å. There are two inequivalent P5+ sites. In themore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1202001

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; TeP2C6(NCl)2; C-Cl-N-P-Te

OSTI Identifier:: 1680830

DOI:: https://doi.org/10.17188/1680830

Citation Formats


                    The Materials Project. Materials Data on TeP2C6(NCl)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680830.

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                    The Materials Project. Materials Data on TeP2C6(NCl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680830

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                    The Materials Project. 2020.  
"Materials Data on TeP2C6(NCl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680830.  https://www.osti.gov/servlets/purl/1680830. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1680830,

  title        = {Materials Data on TeP2C6(NCl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C6P2Te(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C6P2Te(NCl)2 clusters. there are six inequivalent C sites. In the first C site, C is bonded in a 2-coordinate geometry to two C atoms. There is one shorter (1.32 Å) and one longer (1.38 Å) C–C bond length. In the second C site, C is bonded in an L-shaped geometry to one C and one P5+ atom. The C–C bond length is 1.36 Å. The C–P bond length is 1.90 Å. In the third C site, C is bonded in a distorted single-bond geometry to one C atom. The C–C bond length is 1.35 Å. In the fourth C site, C is bonded in a bent 120 degrees geometry to two C atoms. In the fifth C site, C is bonded in a distorted single-bond geometry to one C, one P5+, and one Cl1- atom. The C–P bond length is 1.88 Å. The C–Cl bond length is 1.71 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to one C and one P5+ atom. The C–P bond length is 2.01 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a distorted single-bond geometry to one C and one N3- atom. The P–N bond length is 1.57 Å. In the second P5+ site, P5+ is bonded in a distorted single-bond geometry to two C and one N3- atom. The P–N bond length is 1.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one Te2- atom. The N–Te bond length is 1.97 Å. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te2- atom. The N–Te bond length is 1.92 Å. Te2- is bonded in a 3-coordinate geometry to two N3- and one Cl1- atom. The Te–Cl bond length is 2.40 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te2- atom.},

  doi          = {10.17188/1680830},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1680830

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