Materials Data on BiH6C3(S2N)3 by Materials Project

doi:10.17188/1653034

Title: Materials Data on BiH6C3(S2N)3 by Materials Project

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Abstract

C3BiH6(NS2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C3BiH6(NS2)3 cluster. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. There is one shorter (1.70 Å) and one longer (1.73 Å) C–S bond length. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.70 Å) and one longer (1.73 Å) C–S bond length. Bi3+ is bonded to seven S2- atoms to form distorted edge-sharing BiS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.69–3.30 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and twomore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1204400

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; BiH6C3(S2N)3; Bi-C-H-N-S

OSTI Identifier:: 1653034

DOI:: https://doi.org/10.17188/1653034

Citation Formats


                    The Materials Project. Materials Data on BiH6C3(S2N)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1653034.

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                    The Materials Project. Materials Data on BiH6C3(S2N)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1653034

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                    The Materials Project. 2019.  
"Materials Data on BiH6C3(S2N)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1653034.  https://www.osti.gov/servlets/purl/1653034. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1653034,

  title        = {Materials Data on BiH6C3(S2N)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {C3BiH6(NS2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one C3BiH6(NS2)3 cluster. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.72 Å) C–S bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.33 Å. There is one shorter (1.70 Å) and one longer (1.73 Å) C–S bond length. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.70 Å) and one longer (1.73 Å) C–S bond length. Bi3+ is bonded to seven S2- atoms to form distorted edge-sharing BiS7 pentagonal bipyramids. There are a spread of Bi–S bond distances ranging from 2.69–3.30 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one C4+ and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one C4+ and one Bi3+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one C4+ and one Bi3+ atom.},

  doi          = {10.17188/1653034},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1653034

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