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All sourcesNASA NTRSDOE OSTI
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 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 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↗
DOE OSTI2017

Materials Data on LiAg2F6 by Materials Project

LiAg2F6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 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 and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. 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 LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Li–F bond lengths are 2.08 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six AgF6 octahedra and edges with three AgF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 2.04–2.15 Å. There are six 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 two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.06–2.38 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 LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the third Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the fourth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.05–2.38 Å. In the fifth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with four LiF6 octahedra, corners with six AgF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ag–F bond distances ranging from 2.02–2.32 Å. In the sixth Ag+2.50+ site, Ag+2.50+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six AgF6 octahedra, and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ag–F bond distances ranging from 2.05–2.39 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two 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. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Ag+2.50+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.50+ atoms.

36 MATERIALS SCIENCE↗