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Title: Materials Data on SbAs3(S2F3)2 by Materials Project

Abstract

SbAs3(S2F3)2 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two SbAs3(S2F3)2 ribbons oriented in the (0, 0, 1) direction. Sb1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.41 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent As5+, one S2-, and one F1- atom. The S–S bond length is 2.01 Å. The S–F bond length is 2.98 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one As5+, one S2-, and one F1- atom. The S–F bond length is 2.93 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to twomore » As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb1- and one S2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-560107
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; SbAs3(S2F3)2; As-F-S-Sb
OSTI Identifier:
1271269
DOI:
https://doi.org/10.17188/1271269

Citation Formats

The Materials Project. Materials Data on SbAs3(S2F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271269.
The Materials Project. Materials Data on SbAs3(S2F3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1271269
The Materials Project. 2020. "Materials Data on SbAs3(S2F3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1271269. https://www.osti.gov/servlets/purl/1271269. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1271269,
title = {Materials Data on SbAs3(S2F3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SbAs3(S2F3)2 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two SbAs3(S2F3)2 ribbons oriented in the (0, 0, 1) direction. Sb1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.31 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.41 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent As5+, one S2-, and one F1- atom. The S–S bond length is 2.01 Å. The S–F bond length is 2.98 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one As5+, one S2-, and one F1- atom. The S–F bond length is 2.93 Å. In the third S2- site, S2- is bonded in a distorted water-like geometry to two As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb1- and one S2- atom.},
doi = {10.17188/1271269},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}