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Title: Materials Data on Ti5CuS10 by Materials Project

Abstract

Ti5CuS10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.46 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.43 Å) and two longer (2.44 Å) Ti–S bond lengths. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.40–2.48 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharingmore » octahedra tilt angles range from 47–48°. There are four shorter (2.47 Å) and two longer (2.49 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms.« less

Publication Date:
Other Number(s):
mp-1217205
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; Ti5CuS10; Cu-S-Ti
OSTI Identifier:
1751036
DOI:
https://doi.org/10.17188/1751036

Citation Formats

The Materials Project. Materials Data on Ti5CuS10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751036.
The Materials Project. Materials Data on Ti5CuS10 by Materials Project. United States. doi:https://doi.org/10.17188/1751036
The Materials Project. 2020. "Materials Data on Ti5CuS10 by Materials Project". United States. doi:https://doi.org/10.17188/1751036. https://www.osti.gov/servlets/purl/1751036. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751036,
title = {Materials Data on Ti5CuS10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5CuS10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.80+ sites. In the first Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.41–2.46 Å. In the second Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.43 Å) and two longer (2.44 Å) Ti–S bond lengths. In the third Ti+3.80+ site, Ti+3.80+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–S bond distances ranging from 2.40–2.48 Å. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.47 Å) and two longer (2.49 Å) Cu–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.80+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.80+ atoms.},
doi = {10.17188/1751036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}