Materials Data on Sm3InS6 by Materials Project
Sm3InS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent SmS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sm–S bond distances ranging from 2.79–2.96 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.83–3.16 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.84–2.96 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent SmS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are two shorter (2.48 Å) and four longer (2.76 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent SmS7 pentagonal bipyramids. All In–S bond lengths are 2.64 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with two equivalent SSm4In square pyramids, corners with five SSm3In2 trigonal bipyramids, an edgeedge with one SSm4In square pyramid, and edges with three equivalent SSm3In2 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the third S2- site, S2- is bonded to three Sm3+ and two equivalent In3+ atoms to form distorted SSm3In2 trigonal bipyramids that share corners with seven SSm3In2 trigonal bipyramids, edges with four equivalent SSm4In square pyramids, and an edgeedge with one SSm3In2 trigonal bipyramid. In the fourth S2- site, S2- is bonded to four Sm3+ and one In3+ atom to form distorted SSm4In square pyramids that share a cornercorner with one SSm4In square pyramid, corners with two equivalent SSm3In2 trigonal bipyramids, edges with two equivalent SSm4In square pyramids, and edges with five SSm3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one In3+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Sm3+ 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:
- 1197054
- Report Number(s):
- mp-21604
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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