Materials Data on YbSm2CuS5 by Materials Project
YbSm2CuS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent CuS4 tetrahedra and edges with two equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.69–2.80 Å. There are two inequivalent Sm3+ sites. In the first 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 2.86–3.09 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 2.81–3.28 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent YbS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–83°. There are a spread of Cu–S bond distances ranging from 2.26–2.39 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Yb3+ and four Sm3+ atoms to form distorted SYbSm4 square pyramids that share corners with six SYb2Sm3 trigonal bipyramids, edges with two equivalent SYbSm4 square pyramids, and edges with five SSm4Cu trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three Sm3+ atoms. In the third S2- site, S2- is bonded to four Sm3+ and one Cu1+ atom to form distorted SSm4Cu trigonal bipyramids that share corners with four equivalent SYbSm4 square pyramids, corners with four equivalent SYb2Sm3 trigonal bipyramids, edges with two equivalent SYbSm4 square pyramids, and edges with three SSm4Cu trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent Sm3+ atoms to form distorted SYb2Sm3 trigonal bipyramids that share corners with two equivalent SYbSm4 square pyramids, corners with four equivalent SSm4Cu trigonal bipyramids, edges with three equivalent SYbSm4 square pyramids, and edges with five SSm4Cu trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to one Yb3+, two equivalent Sm3+, and three equivalent Cu1+ 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:
- 1700771
- Report Number(s):
- mp-1215834
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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