Materials Data on Na3LiTi2F12 by Materials Project

Abstract

Na3LiTi2F12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with four equivalent TiF6 octahedra, and an edgeedge with one TiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Na–F bond distances ranging from 2.31–2.47 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.35 Å) and four longer (2.65 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Li–F bond lengths are 1.94 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NaF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is four shorter (1.88 Å) and two longer (1.93 Å) Ti–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Ti4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Li1+, and one Ti4+ atom.