DOI: 10.17188/1269084
title: Materials Data on Li2ZnSn3O8 by Materials Project

description: Li2ZnSn3O8 is Spinel-derived structured and crystallizes in the orthorhombic Cmc2_1 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 distorted LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with five SnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Li–O bond distances ranging from 1.83–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent ZnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three ZnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with five SnO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.84–2.18 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four LiO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Zn–O bond distances ranging from 2.03–2.05 Å. There are five inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with three ZnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent LiO6 octahedra, edges with three SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.03–2.21 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with three ZnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, edges with three SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sn–O bond distances ranging from 2.03–2.20 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with three ZnO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO6 octahedra, edges with three SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Sn–O bond distances ranging from 2.03–2.21 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three LiO6 octahedra, corners with three SnO6 octahedra, corners with three ZnO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Sn–O bond distances ranging from 2.04–2.26 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, corners with three ZnO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Sn–O bond distances ranging from 2.10–2.23 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Sn4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Sn4+ atoms to form distorted corner-sharing OLi2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Zn2+, and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Sn4+ atoms. In the seventh O2- site, O2- is bonded to one Zn2+ and three Sn4+ atoms to form distorted OZnSn3 trigonal pyramids that share corners with two OLi2Sn2 tetrahedra, corners with two OZnSn3 trigonal pyramids, and edges with three OLiZnSn2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Zn2+ and three Sn4+ atoms to form distorted OZnSn3 trigonal pyramids that share corners with two equivalent OLi2Sn2 tetrahedra, corners with two equivalent OZnSn3 trigonal pyramids, and edges with two equivalent OLiZnSn2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Sn4+ atoms to form distorted OLiZnSn2 trigonal pyramids that share corners with three OLi2Sn2 tetrahedra, corners with three OLiZnSn2 trigonal pyramids, and edges with three OZnSn3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Sn4+ atoms to form distorted OLiZnSn2 trigonal pyramids that share corners with two equivalent OLi2Sn2 tetrahedra, corners with three OLiZnSn2 trigonal pyramids, and edges with three OZnSn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Zn2+, and two Sn4+ atoms to form distorted OLiZnSn2 trigonal pyramids that share corners with two OLi2Sn2 tetrahedra, corners with three OLiZnSn2 trigonal pyramids, and edges with three OZnSn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Sn4+ atoms to form distorted OLiZnSn2 trigonal pyramids that share corners with two OLi2Sn2 tetrahedra, corners with three OLiZnSn2 trigonal pyramids, and edges with two OLiZnSn2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded to two Li1+ and two equivalent Sn4+ atoms to form distorted corner-sharing OLi2Sn2 tetrahedra.