DOI: 10.17188/1304430
title: Materials Data on LiCr(SO4)2 by Materials Project

description: LiCr(SO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six SO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.26 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO6 octahedra, corners with four SO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO6 octahedra, corners with four SO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 1.98–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.01 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CrO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–46°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CrO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 28–47°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CrO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three CrO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–46°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one S6+ atom.