Materials Data on Pr2Mn3(SbS3)4 by Materials Project
Pr2Mn3(SbS3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.02 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with four equivalent MnS6 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mn–S bond distances ranging from 2.45–2.75 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing MnS6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are two shorter (2.46 Å) and four longer (2.67 Å) Mn–S bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Sb–S bond distances ranging from 2.51–2.93 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.56–3.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Pr3+, two equivalent Mn2+, and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SPr2Mn2Sb trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Pr3+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing SPr3Sb2 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Pr3+, two equivalent Mn2+, and one Sb3+ atom to form distorted SPr2Mn2Sb square pyramids that share corners with two equivalent SMn3Sb2 square pyramids, corners with six SPr2Mn2Sb trigonal bipyramids, edges with five SPr2Mn2Sb square pyramids, and edges with two SPr2Mn2Sb trigonal bipyramids. In the sixth S2- site, S2- is bonded to three equivalent Mn2+ and two equivalent Sb3+ atoms to form a mixture of distorted corner and edge-sharing SMn3Sb2 square pyramids.
- 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:
- 1683078
- Report Number(s):
- mp-1192303
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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