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Title: Materials Data on Sr8(TiS3)7 by Materials Project

Abstract

Sr8(TiS3)7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.62 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.54 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.52 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.95–3.63 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to ninemore » S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.54 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.49 Å. There are twenty-one inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.53 Å) Ti–S bond lengths. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.36 Å) and three longer (2.54 Å) Ti–S bond lengths. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.50 Å) Ti–S bond lengths. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.57 Å) Ti–S bond lengths. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.48 Å) Ti–S bond lengths. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.50 Å) Ti–S bond lengths. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.49 Å) Ti–S bond lengths. In the eighth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.51 Å) Ti–S bond lengths. In the ninth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Ti–S bond lengths. In the tenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.48 Å) Ti–S bond lengths. In the eleventh Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.51 Å) Ti–S bond lengths. In the twelfth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Ti–S bond lengths. In the thirteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.53 Å) Ti–S bond lengths. In the fourteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.52 Å) Ti–S bond lengths. In the fifteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.40 Å) and three longer (2.50 Å) Ti–S bond lengths. In the sixteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.54 Å) Ti–S bond lengths. In the seventeenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.48 Å) Ti–S bond lengths. In the eighteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.54 Å) Ti–S bond lengths. In the nineteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.51 Å) Ti–S bond lengths. In the twentieth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.36 Å) and three longer (2.53 Å) Ti–S bond lengths. In the twenty-first Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.56 Å) Ti–S bond lengths. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the nineteenth S2- site, S2- is bonded to four Sr2+ and two Ti+3.71+ atoms to form distorted face-sharing SSr4Ti2 octahedra. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms.« less

Publication Date:
Other Number(s):
mp-676818
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Sr8(TiS3)7; S-Sr-Ti
OSTI Identifier:
1283176
DOI:
https://doi.org/10.17188/1283176

Citation Formats

The Materials Project. Materials Data on Sr8(TiS3)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283176.
The Materials Project. Materials Data on Sr8(TiS3)7 by Materials Project. United States. doi:https://doi.org/10.17188/1283176
The Materials Project. 2020. "Materials Data on Sr8(TiS3)7 by Materials Project". United States. doi:https://doi.org/10.17188/1283176. https://www.osti.gov/servlets/purl/1283176. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1283176,
title = {Materials Data on Sr8(TiS3)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr8(TiS3)7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.96–3.62 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.54 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.52 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.95–3.63 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.54 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.99–3.49 Å. There are twenty-one inequivalent Ti+3.71+ sites. In the first Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.53 Å) Ti–S bond lengths. In the second Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.36 Å) and three longer (2.54 Å) Ti–S bond lengths. In the third Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.50 Å) Ti–S bond lengths. In the fourth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.57 Å) Ti–S bond lengths. In the fifth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.48 Å) Ti–S bond lengths. In the sixth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.50 Å) Ti–S bond lengths. In the seventh Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.49 Å) Ti–S bond lengths. In the eighth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.51 Å) Ti–S bond lengths. In the ninth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Ti–S bond lengths. In the tenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.43 Å) and three longer (2.48 Å) Ti–S bond lengths. In the eleventh Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.51 Å) Ti–S bond lengths. In the twelfth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.49 Å) Ti–S bond lengths. In the thirteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.53 Å) Ti–S bond lengths. In the fourteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.52 Å) Ti–S bond lengths. In the fifteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.40 Å) and three longer (2.50 Å) Ti–S bond lengths. In the sixteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.39 Å) and three longer (2.54 Å) Ti–S bond lengths. In the seventeenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.44 Å) and three longer (2.48 Å) Ti–S bond lengths. In the eighteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.41 Å) and three longer (2.54 Å) Ti–S bond lengths. In the nineteenth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.37 Å) and three longer (2.51 Å) Ti–S bond lengths. In the twentieth Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.36 Å) and three longer (2.53 Å) Ti–S bond lengths. In the twenty-first Ti+3.71+ site, Ti+3.71+ is bonded to six S2- atoms to form distorted face-sharing TiS6 octahedra. There are three shorter (2.38 Å) and three longer (2.56 Å) Ti–S bond lengths. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ti+3.71+ atoms. In the nineteenth S2- site, S2- is bonded to four Sr2+ and two Ti+3.71+ atoms to form distorted face-sharing SSr4Ti2 octahedra. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ti+3.71+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ti+3.71+ atoms.},
doi = {10.17188/1283176},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}