Materials Data on ZnCr4CdS8 by Materials Project
Cr4CdZnS8 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CdS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.44 Å) Cr–S bond lengths. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Cd–S bond lengths are 2.49 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.40 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Cd2+ atom to form distorted SCr3Cd tetrahedra that share corners with three equivalent SCr3Cd tetrahedra, corners with nine equivalent SZnCr3 trigonal pyramids, and edges with three equivalent SCr3Cd tetrahedra. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SZnCr3 trigonal pyramids that share corners with nine equivalent SCr3Cd tetrahedra, corners with three equivalent SZnCr3 trigonal pyramids, and edges with three equivalent SZnCr3 trigonal pyramids.
- 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:
- 1752379
- Report Number(s):
- mp-1215680
- Country of Publication:
- United States
- Language:
- English
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