Materials Data on Cs3Yb(SO4)3 by Materials Project
Cs3Yb(SO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.74 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Yb–O bond lengths are 2.31 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Yb3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Yb3+, and one S6+ atom.
- 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:
- 1270515
- Report Number(s):
- mp-558829
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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