Materials Data on CrSBr by Materials Project
CrSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one CrSBr sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of corner and edge-sharing CrS4Br2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.39 Å) and two longer (2.42 Å) Cr–S bond lengths. Both Cr–Br bond lengths are 2.53 Å. S2- is bonded to four equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing SCr4 trigonal pyramids. Br1- is bonded in an L-shaped geometry to two equivalent Cr3+ 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:
- 1199151
- Report Number(s):
- mp-22998
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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