Materials Data on SbSCl9 by Materials Project

doi:10.17188/1270024

Title: Materials Data on SbSCl9 by Materials Project

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Abstract

SbCl6SCl3 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four SCl3 clusters and four SbCl6 clusters. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) S–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.38 Å) and four longer (2.43 Å) Sb–Cl bond lengths. There are three 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 two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. Theremore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-557809

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; SbSCl9; Cl-S-Sb

OSTI Identifier:: 1270024

DOI:: https://doi.org/10.17188/1270024

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                    The Materials Project. Materials Data on SbSCl9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270024.

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                    The Materials Project. Materials Data on SbSCl9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270024

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                    The Materials Project. 2020.  
"Materials Data on SbSCl9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270024.  https://www.osti.gov/servlets/purl/1270024. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270024,

  title        = {Materials Data on SbSCl9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SbCl6SCl3 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four SCl3 clusters and four SbCl6 clusters. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) S–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.38 Å) and four longer (2.43 Å) Sb–Cl bond lengths. There are three 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 two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. There are two 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.},

  doi          = {10.17188/1270024},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270024

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