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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiAgF4 by Materials Project

LiAgF4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent AgF6 octahedra, an edgeedge with one AgF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Li–F bond distances ranging from 1.96–2.31 Å. Ag3+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with four equivalent AgF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ag–F bond distances ranging from 1.98–2.50 Å. There are two 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 3-coordinate 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 tetragonal I4/mcm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Li–F bond lengths are 2.31 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Ag–F bond lengths are 1.97 Å. 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 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 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 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 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 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 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↗