skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba6Ti5S15O by Materials Project

Abstract

Ba6Ti5S15O crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine S2- and one O2- atom. There are a spread of Ba–S bond distances ranging from 3.17–3.44 Å. The Ba–O bond length is 3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.49 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.29–2.66 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.28–2.73 Å. The Ti–O bond length is 1.86 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form face-sharingmore » TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.33–2.58 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Ti4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ti4+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-555781
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; Ba6Ti5S15O; Ba-O-S-Ti
OSTI Identifier:
1268986
DOI:
10.17188/1268986

Citation Formats

The Materials Project. Materials Data on Ba6Ti5S15O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268986.
The Materials Project. Materials Data on Ba6Ti5S15O by Materials Project. United States. doi:10.17188/1268986.
The Materials Project. 2020. "Materials Data on Ba6Ti5S15O by Materials Project". United States. doi:10.17188/1268986. https://www.osti.gov/servlets/purl/1268986. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1268986,
title = {Materials Data on Ba6Ti5S15O by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Ti5S15O crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine S2- and one O2- atom. There are a spread of Ba–S bond distances ranging from 3.17–3.44 Å. The Ba–O bond length is 3.44 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.49 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.77 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.29–2.66 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to five S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.28–2.73 Å. The Ti–O bond length is 1.86 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form face-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.33–2.58 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two Ti4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Ti4+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ti4+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ti4+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ti4+ atoms. O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1268986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: