Materials Data on KSc(SO4)2 by Materials Project
KSc(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.26 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.11 Å) Sc–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S6+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1718024
- Report Number(s):
- mp-1211342
- Country of Publication:
- United States
- Language:
- English
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