Materials Data on LiAg5F12 by Materials Project
LiAg5F12 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm 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 AgF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are two shorter (2.04 Å) and four longer (2.27 Å) Li–F bond lengths. There are three inequivalent Ag+2.20+ sites. In the first Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with eight AgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one AgF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ag–F bond distances ranging from 2.14–2.30 Å. In the second Ag+2.20+ site, Ag+2.20+ 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 AgF6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ag–F bond distances ranging from 2.07–2.32 Å. In the third Ag+2.20+ site, Ag+2.20+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing AgF6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (2.14 Å) and four longer (2.25 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Ag+2.20+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ag+2.20+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Ag+2.20+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ag+2.20+ atoms.