Materials Data on In9(CuSe4)4 by Materials Project
In9(CuSe4)4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with nine InSe4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with nine InSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.51 Å) Cu–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. There are two shorter (2.66 Å) and two longer (2.71 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.74 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Cu+1.25+ atom. In the second Se2- site, Se2- is bonded to one Cu+1.25+ and three In3+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the third Se2- site, Se2- is bonded to one Cu+1.25+ and three equivalent In3+ atoms to form corner-sharing SeIn3Cu tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu+1.25+ and two equivalent In3+ 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:
- 1197182
- Report Number(s):
- mp-21827
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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