DOI: 10.17188/1281999
title: Materials Data on Li4Mn3Nb2Co3O16 by Materials Project

description: Li4Nb2Mn3Co3O16 is Hausmannite-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 CoO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–68°. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Li–O bond distances ranging from 1.84–1.99 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 MnO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Nb–O bond distances ranging from 1.93–2.16 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Nb–O bond distances ranging from 1.93–2.29 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 NbO6 octahedra, corners with four 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 51°. There are a spread of Mn–O bond distances ranging from 1.91–2.04 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.33 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.32 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–O bond distances ranging from 1.90–2.18 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.99–2.18 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 NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+3.67+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two Co+2.33+ atoms to form distorted OLiNbCo2 tetrahedra that share corners with three OLiMnCo2 tetrahedra, corners with two OLiMnNbCo trigonal pyramids, and edges with three OLiMnNbCo trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two Co+2.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with four OLiMnCo2 tetrahedra, an edgeedge with one OLiNbCo2 tetrahedra, and edges with two OLiMnNbCo trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.67+, and two Co+2.33+ atoms to form OLiMnCo2 tetrahedra that share corners with two equivalent OLiNbCo2 tetrahedra and corners with seven OLiMnCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co+2.33+ atom to form corner-sharing OLiMn2Co tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+3.67+, and one Co+2.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn+3.67+, and one Co+2.33+ atom to form distorted OLiMnNbCo trigonal pyramids that share corners with four OLiNbCo2 tetrahedra, a cornercorner with one OLiMnNbCo trigonal pyramid, an edgeedge with one OLiNbCo2 tetrahedra, and edges with two OLiMnNbCo trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn+3.67+, and one Co+2.33+ atom to form distorted OLiMnNbCo trigonal pyramids that share corners with four OLiNbCo2 tetrahedra, a cornercorner with one OLiMnNbCo trigonal pyramid, an edgeedge with one OLiNbCo2 tetrahedra, and edges with two OLiMnNbCo trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Co+2.33+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+3.67+, and one Co+2.33+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one Mn+3.67+, and one Co+2.33+ atom to form distorted OLiMnNbCo tetrahedra that share corners with two equivalent OLiMn2Co tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, and an edgeedge with one OLiMn2Co tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn+3.67+, and one Co+2.33+ atom to form distorted OLiMn2Co tetrahedra that share corners with four OLiNbCo2 tetrahedra, corners with two OLiMnNbCo trigonal pyramids, and an edgeedge with one OLiMnNbCo tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+3.67+, and one Co+2.33+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, and two Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Mn+3.67+, and one Co+2.33+ atom.