Materials Data on ZnCu4(SnSe4)2 by Materials Project
Cu4Zn(SnSe4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.45 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.47 Å) Cu–Se bond lengths. In the third Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.43 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.49 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.58 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.57–2.64 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the sixth Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Cu+1.50+ and one Sn4+ atom. In the eighth Se2- site, Se2- is bonded to two Cu+1.50+, one Zn2+, and one Sn4+ atom to form corner-sharing SeZnCu2Sn tetrahedra.
- 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:
- 1319342
- Report Number(s):
- mvc-14983
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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