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Title: Materials Data on Sb9S4F39 by Materials Project

Abstract

Sb9S4F39 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.68 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.64 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.57 Å. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.35 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.97 Å. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. In the seventh Sb+4.33+ site, Sb+4.33+ is bonded in an octahedral geometry to sixmore » F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. In the eighth Sb+4.33+ site, Sb+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. In the ninth Sb+4.33+ site, Sb+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.97 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to two equivalent S and two F1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) S–S bond lengths. There are one shorter (2.56 Å) and one longer (2.73 Å) S–F bond lengths. In the second S site, S is bonded in a distorted pentagonal planar geometry to two equivalent S and three F1- atoms. There are a spread of S–F bond distances ranging from 2.69–2.98 Å. In the third S site, S is bonded in a distorted pentagonal planar geometry to two equivalent S and three F1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) S–S bond lengths. There are a spread of S–F bond distances ranging from 2.67–2.98 Å. In the fourth S site, S is bonded in a 2-coordinate geometry to two equivalent S and two F1- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) S–F bond lengths. There are thirty-nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Sb+4.33+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two Sb+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and two S atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sb+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sb+4.33+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and two S atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourteenth F1- site, F1- is bonded in a water-like geometry to two equivalent Sb+4.33+ atoms. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eighteenth F1- site, F1- is bonded in a water-like geometry to two equivalent Sb+4.33+ atoms. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ and one S atom. In the twenty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Sb+4.33+ and two S atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.33+ atoms. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted linear geometry to two Sb+4.33+ atoms. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Sb+4.33+ atoms. In the thirty-second F1- site, F1- is bonded in a distorted single-bond geometry to two Sb+4.33+ atoms. In the thirty-third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the thirty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ and one S atom. In the thirty-fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the thirty-seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the thirty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and two S atoms. In the thirty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-14673
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; Sb9S4F39; F-S-Sb
OSTI Identifier:
1190830
DOI:
https://doi.org/10.17188/1190830

Citation Formats

The Materials Project. Materials Data on Sb9S4F39 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1190830.
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The Materials Project. Materials Data on Sb9S4F39 by Materials Project. United States. doi:https://doi.org/10.17188/1190830
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The Materials Project. 2014. "Materials Data on Sb9S4F39 by Materials Project". United States. doi:https://doi.org/10.17188/1190830. https://www.osti.gov/servlets/purl/1190830. Pub date:Wed Feb 19 00:00:00 EST 2014
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@article{osti_1190830,
title = {Materials Data on Sb9S4F39 by Materials Project},
author = {The Materials Project},
abstractNote = {Sb9S4F39 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.68 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.64 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.57 Å. In the fourth Sb+4.33+ site, Sb+4.33+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–2.35 Å. In the fifth Sb+4.33+ site, Sb+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.97 Å. In the sixth Sb+4.33+ site, Sb+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. In the seventh Sb+4.33+ site, Sb+4.33+ 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. In the eighth Sb+4.33+ site, Sb+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. In the ninth Sb+4.33+ site, Sb+4.33+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.97 Å. There are four inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to two equivalent S and two F1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) S–S bond lengths. There are one shorter (2.56 Å) and one longer (2.73 Å) S–F bond lengths. In the second S site, S is bonded in a distorted pentagonal planar geometry to two equivalent S and three F1- atoms. There are a spread of S–F bond distances ranging from 2.69–2.98 Å. In the third S site, S is bonded in a distorted pentagonal planar geometry to two equivalent S and three F1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) S–S bond lengths. There are a spread of S–F bond distances ranging from 2.67–2.98 Å. In the fourth S site, S is bonded in a 2-coordinate geometry to two equivalent S and two F1- atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) S–F bond lengths. There are thirty-nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Sb+4.33+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two Sb+4.33+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and two S atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Sb+4.33+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Sb+4.33+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and two S atoms. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the fourteenth F1- site, F1- is bonded in a water-like geometry to two equivalent Sb+4.33+ atoms. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the eighteenth F1- site, F1- is bonded in a water-like geometry to two equivalent Sb+4.33+ atoms. In the nineteenth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the twenty-first F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the twenty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ and one S atom. In the twenty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Sb+4.33+ and two S atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+4.33+ atoms. In the twenty-seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted linear geometry to two Sb+4.33+ atoms. In the twenty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to two Sb+4.33+ atoms. In the thirty-second F1- site, F1- is bonded in a distorted single-bond geometry to two Sb+4.33+ atoms. In the thirty-third F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the thirty-fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ and one S atom. In the thirty-fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the thirty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sb+4.33+ atoms. In the thirty-seventh F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom. In the thirty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb+4.33+ and two S atoms. In the thirty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+4.33+ atom.},
doi = {10.17188/1190830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Feb 19 00:00:00 EST 2014},
month = {Wed Feb 19 00:00:00 EST 2014}
}
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DOI: https://doi.org/10.17188/1190830
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