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Title: Materials Data on Ti8Cu3S16 by Materials Project

Abstract

Ti8Cu3S16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.43 Å) and four longer (2.44 Å) Ti–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to formmore » CuS6 octahedra that share corners with twelve TiS6 octahedra, an edgeedge with one CuS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Cu–S bond distances ranging from 2.43–2.51 Å. In the second Cu1+ site, 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°. All Cu–S bond lengths are 2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.62+ and two equivalent Cu1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-676402
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti8Cu3S16; Cu-S-Ti
OSTI Identifier:
1283041
DOI:
https://doi.org/10.17188/1283041

Citation Formats

The Materials Project. Materials Data on Ti8Cu3S16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283041.
The Materials Project. Materials Data on Ti8Cu3S16 by Materials Project. United States. doi:https://doi.org/10.17188/1283041
The Materials Project. 2020. "Materials Data on Ti8Cu3S16 by Materials Project". United States. doi:https://doi.org/10.17188/1283041. https://www.osti.gov/servlets/purl/1283041. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1283041,
title = {Materials Data on Ti8Cu3S16 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti8Cu3S16 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four CuS6 octahedra, edges with six TiS6 octahedra, and a faceface with one CuS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.48 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are two shorter (2.43 Å) and four longer (2.44 Å) Ti–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra, an edgeedge with one CuS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Cu–S bond distances ranging from 2.43–2.51 Å. In the second Cu1+ site, 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°. All Cu–S bond lengths are 2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.62+ and one Cu1+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.62+ and two equivalent Cu1+ atoms.},
doi = {10.17188/1283041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}