Materials Data on Li17Ag12F29 by Materials Project

Abstract

Li17Ag12F29 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent F1- atoms. All Li–F bond lengths are 1.79 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent AgF6 pentagonal pyramids and corners with three equivalent LiF4 tetrahedra. There is three shorter (1.84 Å) and one longer (2.11 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF4 tetrahedra and edges with three equivalent AgF6 pentagonal pyramids. There is one shorter (1.80 Å) and three longer (1.86 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and edges with six equivalent AgF6 pentagonal pyramids. All Li–F bond lengths are 1.83 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent F1- atoms. All Li–F bond lengths are 1.78 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six F1- atoms to form distorted AgF6 pentagonal pyramids that share corners with four equivalent AgF6 pentagonal pyramids, corners with two equivalent LiF4 tetrahedra, and edges with three LiF4 tetrahedra. There are a spread of Ag–F bond distances ranging from 2.47–2.54 Å. In the second Ag1+ site, Ag1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.70 Å) and four longer (2.80 Å) Ag–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to two Li1+ and three Ag1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and three Ag1+ atoms. In the fourth F1- site, F1- is bonded to two Li1+ and three equivalent Ag1+ atoms to form distorted edge-sharing FLi2Ag3 trigonal bipyramids.