DOI: 10.17188/1302604
title: Materials Data on LiMn(SO4)2 by Materials Project

description: LiMn(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 distorted LiO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.41 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two MnO6 octahedra, corners with four SO4 tetrahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.44 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.19 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 MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–49°. There is two shorter (1.46 Å) and two longer (1.51 Å) S–O bond length. 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 MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°. 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 MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of S–O bond distances ranging from 1.46–1.52 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 and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of S–O bond distances ranging from 1.47–1.50 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of S–O bond distances ranging from 1.44–1.52 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 MnO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ 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 Mn3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ 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 Mn3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-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 Mn3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate 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 Mn3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn3+ and one S6+ atom.