Materials Data on SbS7IF6 by Materials Project

doi:10.17188/1268787

Title: Materials Data on SbS7IF6 by Materials Project

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Abstract

(S)6SbSIF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of twenty-four hydrogen sulfide molecules and two SbSIF6 ribbons oriented in the (0, 0, 1) direction. In each SbSIF6 ribbon, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. I1- is bonded in a 4-coordinate geometry to one S+0.29+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.87–3.65 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ 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 distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the sixthmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-555408

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; SbS7IF6; F-I-S-Sb

OSTI Identifier:: 1268787

DOI:: https://doi.org/10.17188/1268787

Citation Formats


                    The Materials Project. Materials Data on SbS7IF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268787.

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                    The Materials Project. Materials Data on SbS7IF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268787

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                    The Materials Project. 2020.  
"Materials Data on SbS7IF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268787.  https://www.osti.gov/servlets/purl/1268787. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1268787,

  title        = {Materials Data on SbS7IF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(S)6SbSIF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of twenty-four hydrogen sulfide molecules and two SbSIF6 ribbons oriented in the (0, 0, 1) direction. In each SbSIF6 ribbon, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. I1- is bonded in a 4-coordinate geometry to one S+0.29+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.87–3.65 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ 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 distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.},

  doi          = {10.17188/1268787},

  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/10.17188/1268787

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