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DOE OSTI2020

Materials Data on Li2AgF4 by Materials Project

Li2AgF4 is Corundum-derived structured and crystallizes in the triclinic P1 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 edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.03–2.15 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.07 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.00–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form edge-sharing LiF6 octahedra. There are a spread of Li–F bond distances ranging from 2.03–2.14 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. All Ag–F bond lengths are 2.13 Å. In the second Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. All Ag–F bond lengths are 2.13 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the seventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom. In the eighth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ag2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF4 by Materials Project

LiAgF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent AgF6 octahedra, and edges with two equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.94–2.27 Å. Ag3+ 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 equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are four shorter (1.98 Å) and two longer (2.49 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ag3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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 four equivalent AgF6 pentagonal pyramids and an edgeedge with one AgF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.86–1.93 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 distorted AgF6 pentagonal pyramids that share corners with four equivalent LiF4 tetrahedra, edges with two equivalent AgF6 pentagonal pyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.21–2.65 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.28 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two 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 3-coordinate geometry to one Li1+ and two Ag+1.50+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and three Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF4 by Materials Project

Li2AgF4 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 four F1- atoms to form distorted edge-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.96–1.98 Å. In the second Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form distorted edge-sharing LiF4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Li–F bond length. Ag2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are one shorter (2.10 Å) and three longer (2.11 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Ag2+ atom. There is one shorter (1.96 Å) and one longer (1.97 Å) F–Li bond length. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Ag2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF4 by Materials Project

LiAgF4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c 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 1.95–2.59 Å. Ag3+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ag–F bond distances ranging from 2.05–2.14 Å. There are four 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 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 two equivalent Li1+ and one Ag3+ atom. 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 Li2AgF6 by Materials Project

Li2AgF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 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 49–51°. There are a spread of Li–F bond distances ranging from 2.01–2.08 Å. Ag is bonded to six F atoms to form AgF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.01 Å) and two longer (2.06 Å) Ag–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Li and one Ag atom. In the second F site, F is bonded in a trigonal planar geometry to two equivalent Li and one Ag atom.

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 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.62 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 1.88–2.36 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six F1- atoms to form distorted corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ag–F bond distances ranging from 1.97–2.64 Å. In the second Ag3+ site, Ag3+ is bonded to six F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ag–F bond distances ranging from 1.96–2.47 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag3+ atoms. In the fifth 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 LiAgF4 by Materials Project

LiAgF4 crystallizes in the monoclinic Cc 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 2.02–2.14 Å. Ag3+ is bonded in a square co-planar geometry to four F1- atoms. There is one shorter (1.96 Å) and three longer (1.97 Å) Ag–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent 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 120 degrees geometry to one Li1+ and one Ag3+ atom. In the fourth 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 Li17Ag12F29 by Materials Project

Li17Ag12F29 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent F1- atoms. All Li–F bond lengths are 1.79 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent AgF6 pentagonal pyramids and corners with three equivalent LiF4 tetrahedra. There is three shorter (1.84 Å) and one longer (2.11 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 tetrahedra and edges with three equivalent AgF6 pentagonal pyramids. There is one shorter (1.80 Å) and three longer (1.86 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and edges with six equivalent AgF6 pentagonal pyramids. All Li–F bond lengths are 1.83 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent F1- atoms. All Li–F bond lengths are 1.78 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six F1- atoms to form distorted AgF6 pentagonal pyramids that share corners with four equivalent AgF6 pentagonal pyramids, corners with two equivalent LiF4 tetrahedra, and edges with three LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.47–2.54 Å. In the second Ag1+ site, Ag1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.70 Å) and four longer (2.80 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and three equivalent Ag1+ atoms to form distorted edge-sharing FLi2Ag3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F4 by Materials Project

LiAg2F4 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.92 Å) and two longer (1.98 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.92 Å) and two longer (1.97 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There is two shorter (1.91 Å) and two longer (1.98 Å) Li–F bond length. 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 a mixture of edge and corner-sharing AgF6 pentagonal pyramids. There are a spread of Ag–F bond distances ranging from 2.34–2.57 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 2.16–2.78 Å. In the third Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form distorted corner-sharing AgF6 pentagonal pyramids. There are a spread of Ag–F bond distances ranging from 2.16–2.74 Å. In the fourth Ag+1.50+ site, Ag+1.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing AgF6 pentagonal pyramids. There are a spread of Ag–F bond distances ranging from 2.34–2.61 Å. There are eight 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 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 in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms. 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 4-coordinate geometry to one Li1+ and three Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg3F8 by Materials Project

LiAg3F8 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 in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (1.96 Å) and two longer (2.12 Å) Li–F bond lengths. There are six inequivalent Ag+2.33+ sites. In the first Ag+2.33+ site, Ag+2.33+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.06–2.80 Å. In the second Ag+2.33+ site, Ag+2.33+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.06–2.79 Å. In the third Ag+2.33+ site, Ag+2.33+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.03–2.52 Å. In the fourth Ag+2.33+ site, Ag+2.33+ is bonded in a distorted octahedral geometry to six F1- atoms. There are four shorter (2.03 Å) and two longer (2.51 Å) Ag–F bond lengths. In the fifth Ag+2.33+ site, Ag+2.33+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.06–2.78 Å. In the sixth Ag+2.33+ site, Ag+2.33+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.06–2.79 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag+2.33+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ag+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ag+2.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.33+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to three Ag+2.33+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to three Ag+2.33+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to three Ag+2.33+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to three Ag+2.33+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.33+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ag+2.33+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ag+2.33+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.33+ atoms. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag+2.33+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the trigonal R-3m 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 2.07 Å. Ag1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ag–F bond lengths are 2.09 Å. F1- is bonded to three equivalent Li1+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing FLi3Ag trigonal pyramids.

36 MATERIALS SCIENCE↗