DOI: 10.17188/1301298
title: Materials Data on Li4Mn3Nb5O16 by Materials Project

description: Li4Nb5Mn3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 four MnO6 octahedra and corners with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are one shorter (1.98 Å) and three longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with five NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 1.85–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent MnO6 octahedra, corners with four NbO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Li–O bond distances ranging from 1.87–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five MnO6 octahedra and corners with seven NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Nb–O bond distances ranging from 1.96–2.18 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Nb–O bond distances ranging from 1.97–2.19 Å. In the third Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent MnO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Nb–O bond distances ranging from 1.92–2.19 Å. In the fourth Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Nb–O bond distances ranging from 1.98–2.23 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent MnO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.08–2.33 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with five NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 2.05–2.25 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb+4.40+, and two equivalent Mn2+ atoms to form distorted corner-sharing OLiMn2Nb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb+4.40+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb+4.40+, and two equivalent Mn2+ atoms to form corner-sharing OLiMn2Nb tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb+4.40+, and one Mn2+ atom to form corner-sharing OLiMnNb2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb+4.40+, and two equivalent Mn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+4.40+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Nb+4.40+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnNb2 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb+4.40+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+4.40+ atoms.