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DOE OSTI2020

Materials Data on Li5AgF8 by Materials Project

Li5AgF8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent AgF6 octahedra and corners with nine equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There is one shorter (1.89 Å) and three longer (1.97 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF4 tetrahedra, edges with two equivalent AgF6 octahedra, and edges with four equivalent LiF6 octahedra. There are two shorter (2.00 Å) and four longer (2.12 Å) Li–F bond lengths. Ag3+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with six equivalent LiF6 octahedra. All Ag–F bond lengths are 2.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded to four Li1+ atoms to form distorted corner-sharing FLi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF4 by Materials Project

LiAgF4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent AgF6 octahedra, an edgeedge with one AgF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Li–F bond distances ranging from 1.96–2.31 Å. Ag3+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with four equivalent AgF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ag–F bond distances ranging from 1.98–2.50 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ag3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.88 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.88 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.31–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.31–2.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and four Ag1+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and four Ag1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Li–F bond lengths. Ag1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ag–F bond lengths are 2.16 Å. F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiAg2F4 by Materials Project

LiAg2F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent AgF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.95 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.26–2.85 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to five F1- atoms to form distorted AgF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and an edgeedge with one AgF5 trigonal bipyramid. There are a spread of Ag–F bond distances ranging from 2.18–2.56 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF3 by Materials Project

LiAgF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–F bond distances ranging from 1.89–1.98 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with eight equivalent LiF4 tetrahedra and edges with three equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.16–2.65 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.04–2.70 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F4 by Materials Project

LiAg2F4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. All Li–F bond lengths are 1.89 Å. There are four inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.21–2.81 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.20–2.80 Å. In the third Ag+1.50+ site, Ag+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.20–2.79 Å. In the fourth Ag+1.50+ site, Ag+1.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.20–2.82 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing LiF5 square pyramids. There are four shorter (1.97 Å) and one longer (2.64 Å) Li–F bond lengths. Ag1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.42–2.50 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Li1+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F4 by Materials Project

LiAg2F4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Li–F bond distances ranging from 1.96–2.11 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with ten AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Li–F bond distances ranging from 1.96–2.09 Å. There are four inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.66 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Ag–F bond distances ranging from 2.16–2.67 Å. In the third Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 1–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.67 Å. In the fourth Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with three AgF6 octahedra, corners with five LiF4 tetrahedra, and edges with five AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. There are a spread of Ag–F bond distances ranging from 2.17–2.67 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four Ag+1.50+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two Ag+1.50+ atoms to form corner-sharing FLi2Ag2 tetrahedra. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two Ag+1.50+ atoms to form corner-sharing FLi2Ag2 tetrahedra. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted square co-planar geometry to four Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.04–2.11 Å. Ag1+ is bonded in a linear geometry to two F1- atoms. Both Ag–F bond lengths are 2.08 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag trigonal pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF4 by Materials Project

LiAgF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Li–F bond lengths are 2.31 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Ag–F bond lengths are 1.97 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom.

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 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 LiAgF3 by Materials Project

LiAgF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.56 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 1.94–2.55 Å. There are four inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.09–2.74 Å. In the second Ag2+ site, Ag2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.47 Å. In the third Ag2+ site, Ag2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.48 Å. In the fourth Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.09–2.74 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ag2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ag2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiAg2F4 by Materials Project

LiAg2F4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent AgF6 octahedra and corners with four equivalent AgF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Li–F bond distances ranging from 1.88–1.92 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra, corners with six equivalent AgF4 tetrahedra, and edges with two equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.12–2.48 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to four F1- atoms to form AgF4 tetrahedra that share corners with six equivalent AgF6 octahedra and corners with four equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–75°. There are a spread of Ag–F bond distances ranging from 2.32–2.39 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+1.50+ atoms. In the second F1- site, F1- is bonded to one Li1+ and three Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLiAg3 tetrahedra. In the third F1- site, F1- is bonded to one Li1+ and three Ag+1.50+ atoms to form a mixture of distorted edge and corner-sharing FLiAg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with eight equivalent AgF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.90 Å. Ag1+ is bonded to four F1- atoms to form AgF4 tetrahedra that share corners with four equivalent AgF4 tetrahedra and corners with eight equivalent LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.33–2.43 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. All Li–F bond lengths are 2.08 Å. Ag1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.51 Å. F1- is bonded to three equivalent Li1+ and three equivalent Ag1+ atoms to form a mixture of distorted edge, face, and corner-sharing FLi3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F4 by Materials Project

LiAg2F4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form distorted LiF4 tetrahedra that share corners with four equivalent AgF4 trigonal pyramids. All Li–F bond lengths are 1.90 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Ag–F bond lengths are 2.26 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded to four equivalent F1- atoms to form distorted AgF4 trigonal pyramids that share corners with four equivalent LiF4 tetrahedra. All Ag–F bond lengths are 2.19 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+1.50+ 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↗