DOI: 10.17188/1308581
title: Materials Data on Li4Mn2Co3Sn3O16 by Materials Project

description: Li4Mn2Co3Sn3O16 is Spinel-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 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.98–2.09 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 CoO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.75–2.15 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.03 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 CoO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mn–O bond distances ranging from 1.98–2.25 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 CoO6 octahedra, corners with four 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 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 CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 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 CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. There are three 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 three LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 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, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent 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 2.06–2.13 Å. In the third 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, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.33+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co+2.33+, and two Sn4+ atoms to form distorted OLiCoSn2 tetrahedra that share corners with two equivalent OLiMnCoSn tetrahedra and a cornercorner with one OLiMnCo2 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two Co+2.33+, and one Sn4+ atom to form distorted OLiCo2Sn tetrahedra that share corners with four OLiMnCoSn tetrahedra, corners with three equivalent OLiCo2Sn trigonal pyramids, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom to form distorted OLiMnCoSn tetrahedra that share corners with two equivalent OLiCoSn2 tetrahedra and corners with two OLiMnCo2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with five OLiCoSn2 tetrahedra, corners with two equivalent OLiCo2Sn trigonal pyramids, and an edgeedge with one OLiCo2Sn tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom to form distorted OLiMnCoSn tetrahedra that share corners with three OLiCo2Sn tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, an edgeedge with one OLiMnCo2 tetrahedra, and an edgeedge with one OLiCo2Sn trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Co+2.33+, and one Sn4+ atom to form distorted OLiCo2Sn trigonal pyramids that share corners with four OLiCo2Sn tetrahedra, corners with two equivalent OLiMnCo2 trigonal pyramids, and edges with two OLiMnCo2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Co+2.33+ atoms to form distorted OLiMnCo2 tetrahedra that share corners with three OLiCo2Sn tetrahedra, corners with two equivalent OLiMnCo2 trigonal pyramids, an edgeedge with one OLiMnCoSn tetrahedra, and an edgeedge with one OLiCo2Sn trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Co+2.33+, and one Sn4+ atom.