Materials Data on LiLa2S2O8F3 by Materials Project

LiLa2S2O8F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- and one F1- atom to form distorted LiO4F trigonal bipyramids that share corners with four equivalent SO4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.54 Å) Li–O bond lengths. The Li–F bond length is 2.01 Å. La3+ is bonded in a 10-coordinate geometry to six O2- and four F1- atoms. There are a spread of La–O bond distances ranging from 2.56–2.76 Å. There are a spread of La–F bond distances ranging from 2.43–2.55 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent LiO4F trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one La3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two equivalent La3+ atoms.