Materials Data on SbS(BrF2)3 by Materials Project

doi:10.17188/1271591

Title: Materials Data on SbS(BrF2)3 by Materials Project

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Abstract

SbS(BrF2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with three equivalent SBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. S2- is bonded to three Br1+ and three F1- atoms to form distorted SBr3F3 octahedra that share corners with three equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 2.91–3.01 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-560639

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; SbS(BrF2)3; Br-F-S-Sb

OSTI Identifier:: 1271591

DOI:: https://doi.org/10.17188/1271591

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                    The Materials Project. Materials Data on SbS(BrF2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271591.

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                    The Materials Project. Materials Data on SbS(BrF2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271591

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                    The Materials Project. 2020.  
"Materials Data on SbS(BrF2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271591.  https://www.osti.gov/servlets/purl/1271591. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1271591,

  title        = {Materials Data on SbS(BrF2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SbS(BrF2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb5+ is bonded to six F1- atoms to form SbF6 octahedra that share corners with three equivalent SBr3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. S2- is bonded to three Br1+ and three F1- atoms to form distorted SBr3F3 octahedra that share corners with three equivalent SbF6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are one shorter (2.18 Å) and two longer (2.19 Å) S–Br bond lengths. There are a spread of S–F bond distances ranging from 2.91–3.01 Å. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one S2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.},

  doi          = {10.17188/1271591},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271591

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