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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 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 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 1.86–1.88 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 1.86–1.88 Å. There are two inequivalent Ag1+ sites. In the first 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 2.31–2.88 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.31–2.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and four Ag1+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and four Ag1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form edge-sharing LiF6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Li–F bond lengths. Ag1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ag–F bond lengths are 2.16 Å. F1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Li1+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form a mixture of distorted corner and edge-sharing LiF5 square pyramids. There are four shorter (1.97 Å) and one longer (2.64 Å) Li–F bond lengths. Ag1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Ag–F bond distances ranging from 2.42–2.50 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three equivalent Li1+ and two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the triclinic P1 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 2.04–2.11 Å. Ag1+ is bonded in a linear geometry to two F1- atoms. Both Ag–F bond lengths are 2.08 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Ag1+ atom to form distorted corner-sharing FLi3Ag trigonal pyramids. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with eight equivalent AgF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.88–1.90 Å. Ag1+ is bonded to four F1- atoms to form AgF4 tetrahedra that share corners with four equivalent AgF4 tetrahedra and corners with eight equivalent LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.33–2.43 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ag1+ atoms. In the second F1- site, 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 LiAgF2 by Materials Project

LiAgF2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc 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 2.08 Å. Ag1+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.51 Å. F1- is bonded to three equivalent Li1+ and three equivalent Ag1+ atoms to form a mixture of distorted edge, face, and corner-sharing FLi3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–41°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent LiF4 tetrahedra, corners with five equivalent AgF5 trigonal bipyramids, and an edgeedge with one AgF5 trigonal bipyramid. There is one shorter (1.88 Å) and three longer (1.90 Å) Li–F bond length. Ag1+ is bonded to five F1- atoms to form distorted AgF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra, corners with four equivalent AgF5 trigonal bipyramids, an edgeedge with one LiF4 tetrahedra, and edges with four equivalent AgF5 trigonal bipyramids. There are a spread of Ag–F bond distances ranging from 2.33–2.62 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Ag1+ atom to form distorted FLi3Ag tetrahedra that share corners with six equivalent FLi3Ag tetrahedra, corners with five equivalent FLiAg4 trigonal bipyramids, and an edgeedge with one FLiAg4 trigonal bipyramid. In the second F1- site, F1- is bonded to one Li1+ and four equivalent Ag1+ atoms to form distorted FLiAg4 trigonal bipyramids that share corners with five equivalent FLi3Ag tetrahedra, corners with four equivalent FLiAg4 trigonal bipyramids, an edgeedge with one FLi3Ag tetrahedra, and edges with four equivalent FLiAg4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 1.83–1.95 Å. Ag1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.38–2.89 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Li1+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form distorted LiF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent LiF6 octahedra, edges with four equivalent LiF6 octahedra, and edges with eight equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are two shorter (1.93 Å) and four longer (2.39 Å) Li–F bond lengths. Ag1+ is bonded to six F1- atoms to form distorted AgF6 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 equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are four shorter (2.39 Å) and two longer (2.66 Å) Ag–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ag1+ atoms. There are one shorter (1.93 Å) and two longer (2.39 Å) F–Li bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF2 by Materials Project

LiAgF2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form corner-sharing LiF4 tetrahedra. All Li–F bond lengths are 1.88 Å. Ag1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ag–F bond distances ranging from 2.51–2.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
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 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 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↗