Materials Data on Cr2S3 by Materials Project
Cr2S3 is Corundum-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.38 Å) and three longer (2.43 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Cr–S bond lengths are 2.41 Å. In the third Cr3+ site, Cr3+ is bonded to six equivalent S2- atoms to form a mixture of face and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. All Cr–S bond lengths are 2.43 Å. S2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms.
- 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:
- 1189718
- Report Number(s):
- mp-13685
- Country of Publication:
- United States
- Language:
- English
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