Materials Data on Yb(ErS2)2 by Materials Project
Yb(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, edges with five ErS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–68°. There are a spread of Yb–S bond distances ranging from 2.86–2.99 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with six ErS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Er–S bond distances ranging from 2.69–2.79 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with four ErS6 octahedra, and edges with four equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Er–S bond distances ranging from 2.69–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Yb2+ and two equivalent Er3+ atoms to form a mixture of edge and corner-sharing SYb3Er2 square pyramids. In the second S2- site, S2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing SYb2Er3 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Yb2+ and three Er3+ atoms to form SYb2Er3 square pyramids that share corners with two equivalent SYb3Er2 square pyramids, corners with two equivalent SYb2Er3 trigonal bipyramids, edges with five SYb2Er3 square pyramids, and edges with three equivalent SYb2Er3 trigonal bipyramids.
- 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:
- 1311046
- Report Number(s):
- mp-865865
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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