DOI: 10.17188/1651734
title: Materials Data on Li4Mn2Ni3Sn3O16 by Materials Project

description: Li4Mn2Ni3Sn3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four SnO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.80–2.17 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.79–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four NiO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ni–O bond distances ranging from 1.98–2.14 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ni–O bond distances ranging from 1.94–2.12 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sn–O bond distances ranging from 2.04–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, one Ni2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni2+, and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Ni2+, and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sn4+ atom to form distorted corner-sharing OLiNi2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, one Ni2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, and two equivalent Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, and two equivalent Ni2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, one Ni2+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sn4+ atom to form distorted corner-sharing OLiNi2Sn trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn5+, one Ni2+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn5+, and two equivalent Ni2+ atoms.