DOI: 10.17188/1304639
title: Materials Data on Li4Mn3Co3(SnO8)2 by Materials Project

description: Li4Mn3Co3(SnO8)2 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 SnO6 octahedra, corners with four CoO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. In the second 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 1.82–1.93 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 1.81–1.93 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 MnO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ 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, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.67+ site, Mn+3.67+ 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 MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the third Mn+3.67+ site, Mn+3.67+ 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 MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There is four shorter (1.94 Å) and two longer (1.98 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.93–2.01 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 CoO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Sn–O bond distances ranging from 2.04–2.17 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 four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Sn–O bond distances ranging from 2.05–2.18 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+3.67+, one Co3+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two Co3+, and one Sn4+ atom to form distorted OLiCo2Sn tetrahedra that share corners with three OLiMnCo2 tetrahedra, an edgeedge with one OLiMnCoSn tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two Co3+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with five OLiMnCo2 tetrahedra, a cornercorner with one OLiMn2Sn trigonal pyramid, and edges with two OLiMnCoSn tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two Co3+ atoms to form distorted OLiMnCo2 tetrahedra that share corners with four OLiCo2Sn tetrahedra and corners with three equivalent OLiMnCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co3+ atom to form distorted OLiMn2Co tetrahedra that share corners with four OLiMnCoSn tetrahedra and corners with two equivalent OLiMn2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Co3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn+3.67+, one Co3+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Co3+, and one Sn4+ atom to form distorted OLiMnCoSn tetrahedra that share corners with three OLiCo2Sn tetrahedra, an edgeedge with one OLiCo2Sn tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Co3+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Co3+, and one Sn4+ atom to form distorted OLiMnCoSn tetrahedra that share corners with three OLiMn2Co tetrahedra, corners with two OLiMnCo2 trigonal pyramids, an edgeedge with one OLiMnCoSn tetrahedra, and an edgeedge with one OLiMn2Sn trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, one Co3+, and one Sn4+ atom to form distorted OLiMnCoSn tetrahedra that share corners with three OLiMn2Co tetrahedra, corners with two OLiMnCo2 trigonal pyramids, an edgeedge with one OLiMnCoSn tetrahedra, and an edgeedge with one OLiMn2Sn trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.67+, and one Co3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Co3+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Sn4+ atom to form distorted OLiMn2Sn trigonal pyramids that share corners with four OLiMn2Co tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, and edges with two OLiMnCoSn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+3.67+, one Co3+, and one Sn4+ atom.