Materials Data on Ti5(CuS5)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1691027· OSTI ID:1691027

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1691027
• Report Number(s): mp-1217175
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-S-Ti
Ti5(CuS5)2
crystal structure