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DOE OSTI2020

Materials Data on LiAgF4 by Materials Project

LiAgF4 is Calcite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent AgF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–F bond distances ranging from 2.02–2.14 Å. Ag3+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ag–F bond distances ranging from 1.98–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent 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 two equivalent Li1+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F4 by Materials Project

LiAg2F4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra and edges with eight equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–F bond distances ranging from 1.89–2.67 Å. Ag+1.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent AgF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ag–F bond distances ranging from 2.19–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and four equivalent Ag+1.50+ atoms to form a mixture of distorted corner and edge-sharing FLiAg4 square pyramids. In the second F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent LiF4 tetrahedra, corners with five equivalent AgF5 trigonal bipyramids, and an edgeedge with one AgF5 trigonal bipyramid. There is one shorter (1.88 Å) and three longer (1.90 Å) Li–F bond length. Ag1+ is bonded to five F1- atoms to form distorted AgF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra, corners with four equivalent AgF5 trigonal bipyramids, an edgeedge with one LiF4 tetrahedra, and edges with four equivalent AgF5 trigonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.33–2.62 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 FLi3Ag tetrahedra that share corners with six equivalent FLi3Ag tetrahedra, corners with five equivalent FLiAg4 trigonal bipyramids, and an edgeedge with one FLiAg4 trigonal bipyramid. In the second F1- site, F1- is bonded to one Li1+ and four equivalent Ag1+ atoms to form distorted FLiAg4 trigonal bipyramids that share corners with five equivalent FLi3Ag tetrahedra, corners with four equivalent FLiAg4 trigonal bipyramids, an edgeedge with one FLi3Ag tetrahedra, and edges with four equivalent FLiAg4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg5F12 by Materials Project

LiAg5F12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent AgF6 octahedra and edges with two equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are two shorter (2.04 Å) and four longer (2.27 Å) Li–F bond lengths. There are three inequivalent Ag+2.20+ sites. In the first Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with eight AgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one AgF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ag–F bond distances ranging from 2.14–2.30 Å. In the second Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, and edges with two AgF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ag–F bond distances ranging from 2.07–2.32 Å. In the third Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.14 Å) and four longer (2.25 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Ag+2.20+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.20+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ag+2.20+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ag+2.20+ 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 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 1.83–1.95 Å. Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.38–2.89 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Li1+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF5 by Materials Project

Li2AgF5 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 a mixture of distorted edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.84–2.01 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with two equivalent LiF5 trigonal bipyramids, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.89–2.37 Å. Ag3+ is bonded in a square co-planar geometry to four F1- atoms. There is three shorter (1.97 Å) and one longer (1.98 Å) Ag–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Li1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F6 by Materials Project

LiAg2F6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent F1- atoms. All Li–F bond lengths are 1.88 Å. Ag+2.50+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are three shorter (2.12 Å) and three longer (2.18 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ag+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF4 by Materials Project

LiAgF4 is Anatase-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–1.96 Å. Ag3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.95–1.98 Å. There are four 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 bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F4 by Materials Project

LiAg2F4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with twelve equivalent AgF6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Li–F bond lengths are 1.97 Å. Ag+1.50+ is bonded to six equivalent F1- atoms to form AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with six equivalent AgF6 octahedra. All Ag–F bond lengths are 2.37 Å. F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent LiF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with eight equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (1.93 Å) and four longer (2.39 Å) Li–F bond lengths. Ag1+ is bonded to six F1- atoms to form distorted AgF6 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 equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are four shorter (2.39 Å) and two longer (2.66 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ag1+ atoms. There are one shorter (1.93 Å) and two longer (2.39 Å) F–Li bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F6 by Materials Project

LiAg2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight AgF6 octahedra and edges with two AgF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Li–F bond distances ranging from 2.08–2.23 Å. There are two inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one AgF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.10–2.22 Å. In the second Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one AgF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.12–2.18 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ag+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms.

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 LiAgF3 by Materials Project

LiAgF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Li–F bond distances ranging from 2.05–2.21 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Li–F bond distances ranging from 2.05–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.66 Å. In the second Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.66 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Ag2+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three 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 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Ag2+ atoms. In the sixth F1- site, F1- is bonded to two Li1+ and two Ag2+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ag3F6 by Materials Project

Li2Ag3F6 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 five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.01 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted corner-sharing LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.01 Å. There are three inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.16–2.70 Å. In the second Ag+1.33+ site, Ag+1.33+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Ag–F bond distances ranging from 2.33–2.89 Å. In the third Ag+1.33+ site, Ag+1.33+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Ag–F bond distances ranging from 2.33–2.87 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to one Li1+ and five Ag+1.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms. In the fifth F1- site, F1- is bonded in a 6-coordinate geometry to one Li1+ and five Ag+1.33+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and four Ag+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF4 by Materials Project

LiAgF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four equivalent F1- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–F bond length. Ag3+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.95 Å) and two longer (1.99 Å) Ag–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ag3+ atom. In the second F1- site, 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 Li2AgF5 by Materials Project

Li2AgF5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.45 Å. Ag3+ is bonded to six F1- atoms to form distorted corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ag–F bond distances ranging from 1.97–2.42 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Ag3+ atom to form a mixture of distorted edge and corner-sharing FLi3Ag trigonal pyramids. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. All Li–F bond lengths are 1.88 Å. Ag1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.51–2.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF5 by Materials Project

Li2AgF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.79–1.93 Å. In the second Li1+ site, Li1+ is bonded in a see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.04 Å. Ag3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.97–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Ag3+ atom.

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