Materials Data on LiC2S2NO5F6 by Materials Project

Abstract

(LiS2O5)2N2(CF3)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of eight ammonia molecules; sixteen fluoroform molecules; and one LiS2O5 sheet oriented in the (0, 1, 0) direction. In the LiS2O5 sheet, there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.58 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.60 Å. There are eight inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the third S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the fourth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fifth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the sixth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the seventh S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.45 Å. In the eighth S2+ site, S2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S2+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S2+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S2+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S2+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one S2+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S2+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one O2- atom. The O–O bond length is 1.23 Å. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one O2- atom. The O–O bond length is 1.23 Å. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one O2- atom.