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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiAgF3 by Materials Project

LiAgF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven AgF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are a spread of Li–F bond distances ranging from 1.89–1.98 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with eight equivalent LiF4 tetrahedra and edges with three equivalent AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.16–2.65 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form distorted AgF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five AgF6 octahedra. There are a spread of Ag–F bond distances ranging from 2.04–2.70 Å. There are three 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 one Li1+ and two Ag2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF3 by Materials Project

LiAgF3 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 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.56 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 1.94–2.55 Å. There are four inequivalent Ag2+ sites. In the first 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 2.09–2.74 Å. In the second Ag2+ site, Ag2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.47 Å. In the third Ag2+ site, Ag2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ag–F bond distances ranging from 2.17–2.48 Å. In the fourth 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 2.09–2.74 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ag2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one 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 distorted trigonal planar geometry to one Li1+ and two Ag2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAgF3 by Materials Project

LiAgF3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of Li–F bond distances ranging from 2.05–2.21 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Li–F bond distances ranging from 2.05–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.66 Å. In the second Ag2+ site, Ag2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.15–2.66 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Ag2+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three 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 5-coordinate geometry to two Li1+ and three Ag2+ atoms. In the sixth F1- site, F1- is bonded to two Li1+ and two Ag2+ atoms to form distorted corner-sharing FLi2Ag2 trigonal pyramids.

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 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↗