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All sourcesNASA NTRSDOE OSTI
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 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 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.

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 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↗