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Title: Materials Data on Ti4ZnS8 by Materials Project

Abstract

Ti4ZnS8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–S bond lengths are 2.46 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1318630
Report Number(s):
mvc-12731
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Ti4ZnS8; S-Ti-Zn

Citation Formats

The Materials Project. Materials Data on Ti4ZnS8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1318630.
The Materials Project. Materials Data on Ti4ZnS8 by Materials Project. United States. https://doi.org/10.17188/1318630
The Materials Project. 2020. "Materials Data on Ti4ZnS8 by Materials Project". United States. https://doi.org/10.17188/1318630. https://www.osti.gov/servlets/purl/1318630.
@article{osti_1318630,
title = {Materials Data on Ti4ZnS8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4ZnS8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Ti–S bond lengths are 2.46 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six TiS6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent TiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.50+ atoms.},
doi = {10.17188/1318630},
url = {https://www.osti.gov/biblio/1318630}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}