Materials Data on Li4Nb2Co3Sn3O16 by Materials Project

Abstract

Li4Nb2Co3Sn3O16 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 NbO6 octahedra, corners with four SnO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second 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 1.84–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.85–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent NbO6 octahedra, corners with four CoO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 2.02–2.09 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Nb–O bond distances ranging from 1.87–2.36 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Nb–O bond distances ranging from 1.90–2.35 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Co–O bond distances ranging from 2.05–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 2.00–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 2.00–2.21 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.06–2.17 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.06–2.18 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.02–2.20 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 Nb5+, one Co2+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co2+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Co2+, and two Sn4+ atoms to form distorted corner-sharing OLiCoSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Co2+, and one Sn4+ atom to form corner-sharing OLiCo2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom to form distorted OLiNbCoSn tetrahedra that share corners with four OLiCoSn2 tetrahedra and an edgeedge with one OLiNbCoSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom to form distorted OLiNbCoSn tetrahedra that share corners with four OLiCoSn2 tetrahedra and an edgeedge with one OLiNbCoSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Co2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Co2+, and one Sn4+ atom to form distorted corner-sharing OLiCo2Sn tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Co2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Co2+, and one Sn4+ atom.