Materials Data on SbOF3 by Materials Project

doi:10.17188/1290709

Title: Materials Data on SbOF3 by Materials Project

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Abstract

SbOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SbOF3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is one shorter (1.92 Å) and one longer (1.93 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. In the second Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is one shorter (1.91 Å) and one longer (1.93 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. There are six inequivalent F1- sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2017-05-20

Other Number(s):: mp-757111

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; SbOF3; F-O-Sb

OSTI Identifier:: 1290709

DOI:: https://doi.org/10.17188/1290709

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                    The Materials Project. Materials Data on SbOF3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1290709.

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                    The Materials Project. Materials Data on SbOF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290709

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                    The Materials Project. 2017.  
"Materials Data on SbOF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290709.  https://www.osti.gov/servlets/purl/1290709. Pub date:Sat May 20 00:00:00 EDT 2017

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@article{osti_1290709,

  title        = {Materials Data on SbOF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SbOF3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SbOF3 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is one shorter (1.92 Å) and one longer (1.93 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. In the second Sb5+ site, Sb5+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–40°. There is one shorter (1.91 Å) and one longer (1.93 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.89–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Sb5+ atoms. 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+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Sb5+ atoms.},

  doi          = {10.17188/1290709},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1290709

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