Materials Data on LiTiO4F3 by Materials Project
LiTiO4F3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li is bonded to two equivalent O and three F atoms to form distorted LiO2F3 trigonal bipyramids that share corners with five equivalent TiO4F3 pentagonal bipyramids. Both Li–O bond lengths are 2.40 Å. There is two shorter (1.89 Å) and one longer (1.90 Å) Li–F bond length. Ti is bonded to four O and three F atoms to form distorted TiO4F3 pentagonal bipyramids that share corners with five equivalent LiO2F3 trigonal bipyramids. There are two shorter (2.03 Å) and two longer (2.05 Å) Ti–O bond lengths. There is one shorter (1.87 Å) and two longer (1.88 Å) Ti–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Ti, and one O atom. The O–O bond length is 1.34 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Ti and one O atom. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Li and one Ti atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Li and one Ti atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Ti atom.