Materials Data on Li4MnSn(WO6)2 by Materials Project

Li4MnSn(WO6)2 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 2.04–2.33 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 2.02–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of W–O bond distances ranging from 1.91–2.01 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Sn–O bond distances ranging from 2.03–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one W6+, and one Mn4+ atom to form distorted OLi2MnW tetrahedra that share corners with three OLi2MnW tetrahedra, a cornercorner with one OLi2SnW trigonal pyramid, and edges with two OLi2MnW tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Sn4+ atom. In the third O2- site, O2- is bonded to two Li1+, one W6+, and one Sn4+ atom to form distorted OLi2SnW trigonal pyramids that share corners with four OLi2MnW tetrahedra and edges with two OLi2SnW tetrahedra. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one W6+, and one Mn4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one W6+, and one Sn4+ atom to form distorted OLi2SnW tetrahedra that share corners with three OLi2MnW tetrahedra, a cornercorner with one OLi2SnW trigonal pyramid, an edgeedge with one OLi2MnW tetrahedra, and an edgeedge with one OLi2SnW trigonal pyramid. In the sixth O2- site, O2- is bonded to two Li1+, one W6+, and one Mn4+ atom to form distorted OLi2MnW tetrahedra that share corners with four OLi2MnW tetrahedra, an edgeedge with one OLi2SnW tetrahedra, and an edgeedge with one OLi2SnW trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Mn4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one W6+, and one Mn4+ atom to form a mixture of distorted corner and edge-sharing OLi2MnW tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one W6+, and one Sn4+ atom to form distorted OLi2SnW tetrahedra that share corners with two OLi2MnW tetrahedra, corners with two equivalent OLi2SnW trigonal pyramids, and edges with two OLi2MnW tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Mn4+ atom.