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DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with eight equivalent AgF4 tetrahedra. All Li–F bond lengths are 1.89 Å. Ag1+ is bonded to four equivalent F1- atoms to form distorted AgF4 tetrahedra that share corners with four equivalent AgF4 tetrahedra and corners with eight equivalent LiF4 tetrahedra. All Ag–F bond lengths are 2.39 Å. 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 Li3AgF4 by Materials Project

Li3AgF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four 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 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–2.04 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 1.83–1.88 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.05 Å. In the fourth 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 1.80–1.92 Å. In the fifth 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 1.84–1.89 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of distorted edge and corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–2.05 Å. In the seventh 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 1.85–1.91 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.04 Å. In the ninth 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 1.88–1.90 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the twelfth 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 1.83–1.92 Å. In the thirteenth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.89–2.26 Å. In the fourteenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–2.03 Å. In the fifteenth 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 1.87–2.00 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.05 Å. In the seventeenth 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 1.85–1.90 Å. In the eighteenth 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 1.84–1.90 Å. In the nineteenth Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.03 Å. In the twentieth 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 1.84–1.89 Å. In the twenty-first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.97 Å. In the twenty-second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.32 Å. In the twenty-third Li1+ site, Li1+ is bonded to four F1- atoms to form a mixture of edge and corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.85–2.11 Å. In the twenty-fourth 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 1.91–2.03 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.24–3.10 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.89 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.34–2.74 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.86 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.36–2.72 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.26–2.85 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–2.87 Å. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted FLi3Ag tetrahedra that share corners with two FLi3Ag tetrahedra and a cornercorner with one FLi2Ag2 trigonal pyramid. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Ag1+ atom. In the third F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag trigonal pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag trigonal pyramids. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two Ag1+ atoms. In the eleventh F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag tetrahedra. In the twelfth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag1+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the fifteenth F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag tetrahedra. In the sixteenth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the seventeenth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ and one Ag1+ atom. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag1+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-third F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted FLi3Ag tetrahedra that share a cornercorner with one FLi3Ag tetrahedra and a cornercorner with one FLi2Ag2 trigonal pyramid. In the twenty-fourth F1- site, F1- is bonded to three Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag1+ atom. In the twenty-eighth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the twenty-ninth F1- site, F1- is bonded to two Li1+ and two Ag1+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids. In the thirtieth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the thirty-first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms. In the thirty-second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F4 by Materials Project

LiAg2F4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Li–F bond lengths are 2.02 Å. Ag+1.50+ is bonded in a square co-planar geometry to four equivalent F1- atoms. There are two shorter (2.20 Å) and two longer (2.22 Å) Ag–F bond lengths. F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Ag+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF3 by Materials Project

LiAgF3 is Calcite structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to six equivalent F1- atoms. There are three shorter (1.95 Å) and three longer (2.48 Å) Li–F bond lengths. Ag2+ is bonded to six equivalent F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.23 Å) and three longer (2.24 Å) Ag–F bond lengths. F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag2+ atoms.

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 Li3Ag2F5 by Materials Project

Li3Ag2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 1.87–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.94 Å. In the third 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 1.90–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–1.90 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.86–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.83–1.94 Å. In the seventh 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 1.88–1.90 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.84–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Ag1+ and five F1- atoms. The Li–Ag bond length is 2.67 Å. There are a spread of Li–F bond distances ranging from 1.85–2.53 Å. In the tenth 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 1.87–1.97 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.83 Å) and two longer (1.85 Å) Li–F bond length. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–1.99 Å. There are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.32–2.63 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–2.95 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to one Li1+ and seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.30–3.10 Å. In the fourth 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 2.43–2.87 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.39–3.17 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.35–3.03 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.27–2.80 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Ag–F bond distances ranging from 2.19–2.50 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two 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 in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two Ag1+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the eleventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag1+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and two Ag1+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ag1+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and two Ag1+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two Ag1+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two Ag1+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and three Ag1+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag1+ atom. In the twentieth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. 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 1.98–2.02 Å. Ag1+ is bonded in a 3-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.19–2.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Ag1+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ag3F10 by Materials Project

Li6Ag3F10 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three LiF4 tetrahedra and a cornercorner with one AgF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.86–1.93 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra and a cornercorner with one AgF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five LiF4 tetrahedra and corners with two equivalent AgF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.84–1.93 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with three equivalent AgF5 trigonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.87–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with three equivalent AgF5 trigonal bipyramids, and an edgeedge with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–2.00 Å. There are three inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.22–2.73 Å. In the second Ag+1.33+ site, Ag+1.33+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.32–2.84 Å. In the third Ag+1.33+ site, Ag+1.33+ is bonded to five F1- atoms to form distorted AgF5 trigonal bipyramids that share corners with ten LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.20–2.44 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and two equivalent Ag+1.33+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Ag+1.33+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Ag+1.33+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag+1.33+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Ag+1.33+ atoms. In the sixth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Ag+1.33+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two Ag+1.33+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal pyramidal geometry to two Li1+ and two Ag+1.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Ag+1.33+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Ag+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF3 by Materials Project

LiAgF3 is Ilmenite-like structured and crystallizes in the monoclinic P2_1 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 LiF6 octahedra that share corners with six AgF6 octahedra, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra, edges with three equivalent AgF6 octahedra, and faces with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. There are three inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. In the third Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six LiF6 octahedra, corners with six AgF6 octahedra, and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ag–F bond distances ranging from 2.13–2.60 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two 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 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two 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. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F5 by Materials Project

LiAg2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 trigonal pyramid and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.86–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one LiF4 tetrahedra and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.89–2.09 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share a cornercorner with one AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There is two shorter (1.89 Å) and two longer (1.93 Å) Li–F bond length. In the fourth 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 1.90–2.62 Å. In the fifth 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 1.91–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share a cornercorner with one AgF6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–F bond distances ranging from 1.89–1.93 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one LiF4 tetrahedra and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.89–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 trigonal pyramid and an edgeedge with one AgF6 octahedra. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. There are sixteen inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.99–2.04 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.19–2.28 Å. In the third Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.16–2.73 Å. In the fourth Ag2+ site, Ag2+ is bonded in a distorted square co-planar geometry to four F1- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) Ag–F bond lengths. In the fifth Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Ag–F bond distances ranging from 2.17–2.55 Å. In the sixth Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.58 Å. In the seventh Ag2+ site, Ag2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.99–2.15 Å. In the eighth Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.82 Å. In the ninth Ag2+ site, Ag2+ is bonded in a distorted rectangular see-saw-like geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.82 Å. In the tenth Ag2+ site, Ag2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.01–2.17 Å. In the eleventh Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.59 Å. In the twelfth Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share a cornercorner with one LiF4 trigonal pyramid, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Ag–F bond distances ranging from 2.17–2.56 Å. In the thirteenth Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (2.20 Å) and two longer (2.31 Å) Ag–F bond lengths. In the fourteenth 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 2.04–2.77 Å. In the fifteenth Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.73 Å. In the sixteenth Ag2+ site, Ag2+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 1.98–2.05 Å. There are forty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one 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 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ag2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Ag2+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Ag2+ atoms. In the fifteenth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and two Ag2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ag2+ atoms. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Ag2+ atom. In the nineteenth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Ag2+ atom. In the twentieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-second F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Ag2+ atom. In the twenty-third F1- site, F1- is bonded in a single-bond geometry to one Ag2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ag2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and two Ag2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Ag2+ atoms. In the twenty-eighth F1- site, F1- is bonded in a distorted single-bond geometry to two Ag2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ag2+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Ag2+ atoms. In the thirty-sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Ag2+ atoms. In the thirty-ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the fortieth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Ag2+ atoms.

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 Li2AgF5 by Materials Project

Li2AgF5 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 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.74–2.40 Å. In the second 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 1.42–2.03 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a distorted square co-planar geometry to four F1- atoms. There is two shorter (1.38 Å) and two longer (2.02 Å) Ag–F bond length. In the second Ag3+ site, Ag3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are two shorter (1.82 Å) and two longer (2.19 Å) Ag–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Ag3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two 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 distorted bent 120 degrees geometry to one Li1+ and one Ag3+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to two Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF4 by Materials Project

Li2AgF4 crystallizes in the trigonal R-3 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 corner-sharing LiF4 trigonal pyramids. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.85–1.98 Å. Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.12–2.85 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Ag2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AgF4 by Materials Project

Li2AgF4 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 four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–84°. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–83°. There are a spread of Li–F bond distances ranging from 1.92–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–84°. There are a spread of Li–F bond distances ranging from 1.92–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with six AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–84°. There are a spread of Li–F bond distances ranging from 1.92–2.01 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.08–2.40 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.09–2.40 Å. There are eight 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 two Li1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and two equivalent Ag2+ atoms. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ag2+ 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 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↗
DOE OSTI2020

Materials Data on Li2AgF4 by Materials Project

Li2AgF4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.77 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 1.97–2.29 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one AgF6 octahedra, corners with two equivalent LiF4 tetrahedra, and a cornercorner with one LiF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 73°. There are a spread of Li–F bond distances ranging from 1.90–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent AgF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–74°. There are a spread of Li–F bond distances ranging from 1.91–2.19 Å. In the fifth 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 1.93–2.50 Å. In the sixth 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 1.92–2.24 Å. There are three inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, a cornercorner with one LiF4 tetrahedra, and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ag–F bond distances ranging from 2.09–2.55 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Ag–F bond distances ranging from 2.13–2.15 Å. In the third Ag2+ site, Ag2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.09–2.60 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Ag2+ atom to form a mixture of distorted edge and corner-sharing FLi3Ag trigonal pyramids. In the second F1- site, F1- is bonded to three Li1+ and one Ag2+ atom to form a mixture of edge and corner-sharing FLi3Ag tetrahedra. In the third F1- site, F1- is bonded to three Li1+ and one Ag2+ atom to form a mixture of distorted edge and corner-sharing FLi3Ag trigonal pyramids. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and two equivalent Ag2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Ag2+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Ag2+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one Ag2+ atom. In the twelfth F1- site, F1- is bonded to three Li1+ and one Ag2+ atom to form corner-sharing FLi3Ag tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg2F6 by Materials Project

LiAg2F6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.53 Å. There are two inequivalent Ag+2.50+ sites. In the first Ag+2.50+ site, Ag+2.50+ is bonded in a distorted rectangular see-saw-like geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 1.98–2.63 Å. In the second Ag+2.50+ site, Ag+2.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.07–2.50 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Ag+2.50+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Ag+2.50+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Ag+2.50+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Ag+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ag+2.50+ atoms.

36 MATERIALS SCIENCE↗