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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2AgF3 by Materials Project

Li2AgF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.63 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted edge-sharing LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.92–2.10 Å. Ag1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.33–2.55 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to five Li1+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Ag1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF3 by Materials Project

Li2AgF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of distorted edge, face, and corner-sharing LiF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 2.03–2.21 Å. Ag1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Ag–F bond distances ranging from 2.18–2.46 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four equivalent Li1+ and one Ag1+ atom. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Ag1+ atom to form distorted corner-sharing FLi4Ag square pyramids. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF3 by Materials Project

Li2AgF3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.05 Å) and three longer (2.08 Å) Li–F bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.52 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and three equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing FLi3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second F1- site, F1- is bonded to six equivalent Li1+ atoms to form a mixture of corner and edge-sharing FLi6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF3 by Materials Project

Li2AgF3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of distorted edge, face, and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 18–26°. There are a spread of Li–F bond distances ranging from 2.06–2.20 Å. Ag1+ is bonded in a trigonal planar geometry to three F1- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Ag1+ atom. In the second F1- site, F1- is bonded to four equivalent Li1+ and one Ag1+ atom to form distorted edge-sharing FLi4Ag square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF3 by Materials Project

Li2AgF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AgF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with five equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Li–F bond distances ranging from 2.07–2.14 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There is two shorter (1.90 Å) and two longer (1.91 Å) Li–F bond length. Ag1+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent AgF6 octahedra, edges with two equivalent AgF6 octahedra, and edges with five equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ag–F bond distances ranging from 2.46–2.57 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two equivalent Ag1+ atoms to form distorted FLi3Ag2 square pyramids that share corners with two equivalent FLi4Ag2 octahedra, corners with seven equivalent FLi3Ag2 square pyramids, edges with four equivalent FLi4Ag2 octahedra, and edges with three equivalent FLi3Ag2 square pyramids. The corner-sharing octahedra tilt angles range from 6–76°. In the second F1- site, F1- is bonded to four Li1+ and two equivalent Ag1+ atoms to form distorted FLi4Ag2 octahedra that share corners with two equivalent FLi4Ag2 octahedra, corners with four equivalent FLi3Ag2 square pyramids, edges with two equivalent FLi4Ag2 octahedra, and edges with eight equivalent FLi3Ag2 square pyramids. The corner-sharing octahedral tilt angles are 4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF3 by Materials Project

Li2AgF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with six LiF6 octahedra, edges with six LiF6 octahedra, and edges with six equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are two shorter (2.00 Å) and four longer (2.31 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, edges with four equivalent AgF6 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Li–F bond distances ranging from 2.02–2.33 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, edges with four equivalent AgF6 octahedra, and edges with eight LiF6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are four shorter (2.01 Å) and two longer (2.47 Å) Li–F bond lengths. Ag1+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six LiF6 octahedra, edges with three equivalent AgF6 octahedra, and edges with nine LiF6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ag–F bond distances ranging from 2.45–2.48 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing FLi4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the second F1- site, F1- is bonded to four Li1+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing FLi4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF3 by Materials Project

Li2AgF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.72 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form edge-sharing LiF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.94–2.02 Å. Ag1+ is bonded in a 1-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.59 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ atoms to form edge-sharing FLi5 square pyramids. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Ag1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗