Materials Data on Ti2CuS4 by Materials Project
CuTi2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti+3.50+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Ti–S bond lengths are 2.46 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Cu–S bond lengths are 2.25 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti+3.50+ 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:
- 1207666
- Report Number(s):
- mp-3951
- Country of Publication:
- United States
- Language:
- English
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