DOI: 10.17188/1687622
title: Materials Data on Li3Mn2(SeO3)4 by Materials Project

description: Li3Mn2(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two MnO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.45 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.59 Å. There are three inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 2.13–2.36 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.22 Å. In the third Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 1.95–2.40 Å. There are four inequivalent Se3+ sites. In the first Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se3+ site, Se3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. In the third Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.77 Å. In the fourth Se3+ site, Se3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+4.50+, and one Se3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn+4.50+, and one Se3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+4.50+ and one Se3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+4.50+, and one Se3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2Se tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Se3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+4.50+, and one Se3+ atom. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+4.50+, and one Se3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2Se tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+4.50+ and one Se3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+4.50+, and one Se3+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se3+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Mn+4.50+, and one Se3+ atom.