Materials Data on Ti3Mn(CuS4)2 by Materials Project
Cu2MnTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent MnS6 octahedra, and edges with four equivalent TiS6 octahedra. There are four shorter (2.44 Å) and two longer (2.46 Å) Ti–S bond lengths. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Mn–S bond lengths are 2.44 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent MnS6 octahedra and corners with nine equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are three shorter (2.26 Å) and one longer (2.28 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti4+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+, one Mn2+, 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:
- 1656102
- Report Number(s):
- mp-1217139
- Country of Publication:
- United States
- Language:
- English
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