Materials Data on CsScAgF6 by Materials Project
CsScAgF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to five F1- atoms to form distorted CsF5 square pyramids that share corners with four equivalent ScF6 octahedra and corners with six equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are four shorter (3.30 Å) and one longer (3.58 Å) Cs–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra, corners with four equivalent AgF6 octahedra, and corners with four equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 32–46°. There are four shorter (2.02 Å) and two longer (2.05 Å) Sc–F bond lengths. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent ScF6 octahedra, and corners with six equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are two shorter (2.07 Å) and four longer (2.32 Å) Ag–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Sc3+, and one Ag2+ 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:
- 1747724
- Report Number(s):
- mp-1225939
- Country of Publication:
- United States
- Language:
- English
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