Materials Data on LiAgF4 by Materials Project
LiAgF4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with six AgF6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Li–F bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.30 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four AgF6 octahedra and corners with four equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ag–F bond distances ranging from 1.94–2.24 Å. In the second Ag3+ site, Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four AgF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ag–F bond distances ranging from 2.00–2.30 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ag3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ag3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Ag3+ 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:
- 1295920
- Report Number(s):
- mp-765339
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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