Materials Data on Yb2S3 by Materials Project
Yb2S3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Yb–S bond lengths are 2.72 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three equivalent SYb4S trigonal bipyramids, and edges with three equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.79 Å) and three longer (2.87 Å) Yb–S bond lengths. In the third Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.09 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted corner-sharing YbS6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are three shorter (2.73 Å) and three longer (2.83 Å) Yb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ and one S2- atom to form distorted SYb4S trigonal bipyramids that share corners with two equivalent YbS6 octahedra, corners with four equivalent SYb4S trigonal bipyramids, and edges with two equivalent SYb4S trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Yb3+ 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:
- 1276467
- Report Number(s):
- mp-573084
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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