Materials Data on BiH6C3(S2N)3 by Materials Project

doi:10.17188/1653034

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

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

Publication Date:: 2019-01-12

Other Number(s):: mp-1204400

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

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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Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)