Materials Data on MnSbS2Br by Materials Project
MnSbS2Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS2Br4 octahedra, corners with four equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with six equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.54 Å) and four longer (2.65 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form MnS2Br4 octahedra that share corners with two equivalent MnS6 octahedra, corners with four equivalent SbS5 square pyramids, and edges with two equivalent MnS2Br4 octahedra. The corner-sharing octahedral tilt angles are 43°. Both Mn–S bond lengths are 2.63 Å. All Mn–Br bond lengths are 2.66 Å. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with four MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Sb–S bond distances ranging from 2.51–3.02 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Mn2+ 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:
- 1267717
- Report Number(s):
- mp-554061
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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