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Title: Materials Data on La3TiBeS7 by Materials Project

Abstract

BeLa3TiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.08 Å) and three longer (2.13 Å) Be–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.37 Å. Ti3+ is bonded to six equivalent S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Ti–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ti3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three equivalent La3+ atoms.

Publication Date:
Other Number(s):
mp-1191420
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; La3TiBeS7; Be-La-S-Ti
OSTI Identifier:
1672823
DOI:
https://doi.org/10.17188/1672823

Citation Formats

The Materials Project. Materials Data on La3TiBeS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672823.
The Materials Project. Materials Data on La3TiBeS7 by Materials Project. United States. doi:https://doi.org/10.17188/1672823
The Materials Project. 2020. "Materials Data on La3TiBeS7 by Materials Project". United States. doi:https://doi.org/10.17188/1672823. https://www.osti.gov/servlets/purl/1672823. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1672823,
title = {Materials Data on La3TiBeS7 by Materials Project},
author = {The Materials Project},
abstractNote = {BeLa3TiS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.08 Å) and three longer (2.13 Å) Be–S bond lengths. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.37 Å. Ti3+ is bonded to six equivalent S2- atoms to form face-sharing TiS6 octahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Ti–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ti3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to one Be2+ and three equivalent La3+ atoms.},
doi = {10.17188/1672823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}