Materials Data on Yb3S4 by Materials Project
Yb3S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.71–3.18 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three SYb5S octahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 22–85°. There are a spread of Yb–S bond distances ranging from 2.68–3.24 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 octahedra, corners with three SYb5S octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 41–85°. There are a spread of Yb–S bond distances ranging from 2.69–3.13 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb+2.67+ and one S2- atom to form distorted SYb5S octahedra that share corners with two equivalent SYb5S octahedra, corners with three YbS6 octahedra, corners with six equivalent SYb5 square pyramids, corners with three equivalent SYb5 trigonal bipyramids, edges with five SYb5S octahedra, edges with two equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–83°. The S–S bond length is 2.13 Å. In the second S2- site, S2- is bonded to five Yb+2.67+ and one S2- atom to form distorted SYb5S octahedra that share corners with two equivalent SYb5S octahedra, corners with three YbS6 octahedra, corners with two equivalent SYb5 square pyramids, corners with seven equivalent SYb5 trigonal bipyramids, edges with five SYb5S octahedra, edges with three equivalent SYb5 square pyramids, and an edgeedge with one SYb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–83°. In the third S2- site, S2- is bonded to five Yb+2.67+ atoms to form distorted SYb5 square pyramids that share corners with eight SYb5S octahedra, a cornercorner with one SYb5 trigonal bipyramid, edges with five SYb5S octahedra, edges with four equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–58°. In the fourth S2- site, S2- is bonded to five Yb+2.67+ atoms to form distorted SYb5 trigonal bipyramids that share corners with ten SYb5S octahedra, a cornercorner with one SYb5 square pyramid, corners with two equivalent SYb5 trigonal bipyramids, edges with three SYb5S octahedra, edges with two equivalent SYb5 square pyramids, and edges with two equivalent SYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–82°.
- 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:
- 1264667
- Report Number(s):
- mp-540678
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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