Materials Data on SbS2NCl8 by Materials Project

doi:10.17188/1267986

Title: Materials Data on SbS2NCl8 by Materials Project

Abstract

SbCl6NS2Cl2 is Modderite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NS2Cl2 clusters and four SbCl6 clusters. In each NS2Cl2 cluster, N1+ is bonded in a distorted bent 150 degrees geometry to two S2+ atoms. Both N–S bond lengths are 1.54 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.03 Å. In the second S2+ site, S2+ is bonded in a distorted water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.01 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In themore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-554625

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; SbS2NCl8; Cl-N-S-Sb

OSTI Identifier:: 1267986

DOI:: 10.17188/1267986

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                    The Materials Project. Materials Data on SbS2NCl8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1267986.

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                    The Materials Project. Materials Data on SbS2NCl8 by Materials Project.  United States.  doi:10.17188/1267986.

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                    The Materials Project. 2020.  
"Materials Data on SbS2NCl8 by Materials Project".  United States.  doi:10.17188/1267986.  https://www.osti.gov/servlets/purl/1267986. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1267986,

  title        = {Materials Data on SbS2NCl8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SbCl6NS2Cl2 is Modderite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NS2Cl2 clusters and four SbCl6 clusters. In each NS2Cl2 cluster, N1+ is bonded in a distorted bent 150 degrees geometry to two S2+ atoms. Both N–S bond lengths are 1.54 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.03 Å. In the second S2+ site, S2+ is bonded in a distorted water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.01 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.},

  doi          = {10.17188/1267986},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

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)