Materials Data on Sc2TlCu3S5 by Materials Project
Sc2Cu3TlS5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four equivalent ScS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Sc–S bond distances ranging from 2.54–2.67 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent ScS6 octahedra, corners with four CuS4 tetrahedra, edges with three equivalent ScS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are three shorter (2.31 Å) and one longer (2.48 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with four equivalent ScS6 octahedra. There are two shorter (2.32 Å) and two longer (2.42 Å) Cu–S bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.19–3.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sc3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Sc3+, two equivalent Cu1+, and one Tl1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sc3+, three Cu1+, and two equivalent Tl1+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1743575
- Report Number(s):
- mp-1209018
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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