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Title: Materials Data on Ti5(CuS5)2 by Materials Project

Abstract

Ti5(CuS5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with seven equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the second Ti+3.60+ site, Ti+3.60+ 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 47–49°. There are a spread of Ti–S bond distances ranging from 2.43–2.48 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, edges with six TiS6 octahedra, and faces with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. Cu1+ is bonded to six S2- atoms to form CuS6 octahedra that share corners with twelve TiS6 octahedra, anmore » edgeedge with one CuS6 octahedra, and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cu–S bond distances ranging from 2.43–2.53 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+3.60+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.60+ and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1217175
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; Ti5(CuS5)2; Cu-S-Ti
OSTI Identifier:
1691027
DOI:
https://doi.org/10.17188/1691027

Citation Formats

The Materials Project. Materials Data on Ti5(CuS5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691027.
The Materials Project. Materials Data on Ti5(CuS5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1691027
The Materials Project. 2020. "Materials Data on Ti5(CuS5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1691027. https://www.osti.gov/servlets/purl/1691027. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1691027,
title = {Materials Data on Ti5(CuS5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5(CuS5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with seven equivalent CuS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–S bond distances ranging from 2.43–2.45 Å. In the second Ti+3.60+ site, Ti+3.60+ 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 47–49°. There are a spread of Ti–S bond distances ranging from 2.43–2.48 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuS6 octahedra, edges with six TiS6 octahedra, and faces with two equivalent CuS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. 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 TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cu–S bond distances ranging from 2.43–2.53 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+3.60+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Ti+3.60+ and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Cu1+ atom.},
doi = {10.17188/1691027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}