DOI: 10.17188/1293968
title: Materials Data on Li4Mn3Nb3(SnO8)2 by Materials Project

description: Li4Nb3Mn3(SnO8)2 is Hausmannite-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 SnO6 octahedra, corners with four MnO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NbO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.85–2.08 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four NbO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.97–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Nb–O bond distances ranging from 1.98–2.13 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 2.09–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. There are two inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sn–O bond distances ranging from 2.03–2.27 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.00–2.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn2+, and one Sn+3.50+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one Sn+3.50+ atom to form distorted corner-sharing OLiMn2Sn tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Mn2+ atoms to form distorted corner-sharing OLiMn2Nb tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Mn2+ atom to form distorted corner-sharing OLiMnNb2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn2+, and one Sn+3.50+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn2+, and one Sn+3.50+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Sn+3.50+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn2+, and one Sn+3.50+ atom to form a mixture of distorted corner and edge-sharing OLiMnNbSn tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn2+, and one Sn+3.50+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Sn+3.50+ atom.