Materials Data on Rb2LiGaF6 by Materials Project
Rb2LiGaF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven RbF12 cuboctahedra, faces with three equivalent GaF6 octahedra, and faces with four equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Rb–F bond distances ranging from 2.92–3.16 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent LiF6 octahedra, faces with seven RbF12 cuboctahedra, faces with three equivalent LiF6 octahedra, and faces with four GaF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Rb–F bond distances ranging from 2.99–3.06 Å. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.07 Å) and three longer (2.21 Å) Li–F bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with two equivalent LiF6 octahedra. All Ga–F bond lengths are 1.92 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Ga–F bond lengths are 1.95 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Rb1+, one Li1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Ga3+ 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:
- 1190804
- Report Number(s):
- mp-14638
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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