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Title: Materials Data on Ti8S3 by Materials Project

Abstract

Ti8S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Ti–S bond lengths are 2.49 Å. In the second Ti site, Ti is bonded in a linear geometry to two S atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Ti–S bond lengths. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.45–2.53 Å. In the fourth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Ti–S bond lengths. In the fifth Ti site, Ti is bonded in a 4-coordinate geometry to five S atoms. There are a spread of Ti–S bond distances ranging from 2.52–2.99 Å. In the sixth Ti site, Ti is bonded in an L-shaped geometry to two S atoms. There are one shorter (2.54 Å) and one longer (2.60 Å) Ti–S bond lengths. In the seventh Ti site, Ti is bonded inmore » a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.49–2.60 Å. In the eighth Ti site, Ti is bonded in an L-shaped geometry to two S atoms. There are one shorter (2.53 Å) and one longer (2.60 Å) Ti–S bond lengths. In the ninth Ti site, Ti is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Ti–S bond lengths. In the tenth Ti site, Ti is bonded in a linear geometry to two S atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Ti–S bond lengths. In the eleventh Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Ti–S bond lengths. In the twelfth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.48 Å) and two longer (2.51 Å) Ti–S bond lengths. In the thirteenth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.43–2.54 Å. In the fourteenth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.45 Å) and one longer (2.53 Å) Ti–S bond lengths. In the fifteenth Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.57 Å. In the sixteenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Ti–S bond lengths. In the seventeenth Ti site, Ti is bonded in a 4-coordinate geometry to five S atoms. There are a spread of Ti–S bond distances ranging from 2.53–2.99 Å. In the eighteenth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.43–2.54 Å. In the nineteenth Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.56 Å. In the twentieth Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.56 Å. In the twenty-first Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Ti–S bond lengths. In the twenty-second Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.44 Å) and one longer (2.55 Å) Ti–S bond lengths. In the twenty-third Ti site, Ti is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–S bond lengths. In the twenty-fourth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.59 Å. In the twenty-fifth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.47–2.49 Å. In the twenty-sixth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent S atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Ti–S bond lengths. In the twenty-seventh Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Ti–S bond lengths. In the twenty-eighth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.49 Å) and two longer (2.53 Å) Ti–S bond lengths. In the twenty-ninth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.52 Å. In the thirtieth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.49–2.53 Å. In the thirty-first Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.58 Å. In the thirty-second Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to seven Ti atoms to form distorted edge-sharing STi7 pentagonal bipyramids. In the second S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the third S site, S is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth S site, S is bonded to seven Ti atoms to form distorted edge-sharing STi7 pentagonal bipyramids. In the fifth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the sixth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the seventh S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the eighth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the ninth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the tenth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the eleventh S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the twelfth S site, S is bonded in a 9-coordinate geometry to nine Ti atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-680850
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; Ti8S3; S-Ti
OSTI Identifier:
1283736
DOI:
10.17188/1283736

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti8S3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283736.
Persson, Kristin, & Project, Materials. Materials Data on Ti8S3 by Materials Project. United States. doi:10.17188/1283736.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti8S3 by Materials Project". United States. doi:10.17188/1283736. https://www.osti.gov/servlets/purl/1283736. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1283736,
title = {Materials Data on Ti8S3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti8S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Ti–S bond lengths are 2.49 Å. In the second Ti site, Ti is bonded in a linear geometry to two S atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Ti–S bond lengths. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.45–2.53 Å. In the fourth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Ti–S bond lengths. In the fifth Ti site, Ti is bonded in a 4-coordinate geometry to five S atoms. There are a spread of Ti–S bond distances ranging from 2.52–2.99 Å. In the sixth Ti site, Ti is bonded in an L-shaped geometry to two S atoms. There are one shorter (2.54 Å) and one longer (2.60 Å) Ti–S bond lengths. In the seventh Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.49–2.60 Å. In the eighth Ti site, Ti is bonded in an L-shaped geometry to two S atoms. There are one shorter (2.53 Å) and one longer (2.60 Å) Ti–S bond lengths. In the ninth Ti site, Ti is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Ti–S bond lengths. In the tenth Ti site, Ti is bonded in a linear geometry to two S atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Ti–S bond lengths. In the eleventh Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Ti–S bond lengths. In the twelfth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.48 Å) and two longer (2.51 Å) Ti–S bond lengths. In the thirteenth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.43–2.54 Å. In the fourteenth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.45 Å) and one longer (2.53 Å) Ti–S bond lengths. In the fifteenth Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.57 Å. In the sixteenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are two shorter (2.52 Å) and two longer (2.53 Å) Ti–S bond lengths. In the seventeenth Ti site, Ti is bonded in a 4-coordinate geometry to five S atoms. There are a spread of Ti–S bond distances ranging from 2.53–2.99 Å. In the eighteenth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.43–2.54 Å. In the nineteenth Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.56 Å. In the twentieth Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.56 Å. In the twenty-first Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.45 Å) and two longer (2.52 Å) Ti–S bond lengths. In the twenty-second Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.44 Å) and one longer (2.55 Å) Ti–S bond lengths. In the twenty-third Ti site, Ti is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–S bond lengths. In the twenty-fourth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.59 Å. In the twenty-fifth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.47–2.49 Å. In the twenty-sixth Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent S atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Ti–S bond lengths. In the twenty-seventh Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.50 Å) and two longer (2.52 Å) Ti–S bond lengths. In the twenty-eighth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.49 Å) and two longer (2.53 Å) Ti–S bond lengths. In the twenty-ninth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.52 Å. In the thirtieth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.49–2.53 Å. In the thirty-first Ti site, Ti is bonded in a distorted single-bond geometry to one S atom. The Ti–S bond length is 2.58 Å. In the thirty-second Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.47–2.50 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to seven Ti atoms to form distorted edge-sharing STi7 pentagonal bipyramids. In the second S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the third S site, S is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth S site, S is bonded to seven Ti atoms to form distorted edge-sharing STi7 pentagonal bipyramids. In the fifth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the sixth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the seventh S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the eighth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the ninth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the tenth S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the eleventh S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the twelfth S site, S is bonded in a 9-coordinate geometry to nine Ti atoms.},
doi = {10.17188/1283736},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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