DOI: 10.17188/1306124
title: Materials Data on Li4Nb2Cr3Ni3O16 by Materials Project

description: Li4Nb2Cr3Ni3O16 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 CrO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.97–2.01 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 CrO6 octahedra, corners with two NiO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Li–O bond distances ranging from 1.85–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.84–1.97 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 NiO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 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 CrO6 octahedra, corners with four NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Nb–O bond distances ranging from 1.92–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Nb–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.86–2.15 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.96–2.09 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 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 NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.85–2.15 Å. There are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 two equivalent CrO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ni–O bond distances ranging from 1.98–2.14 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 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 two equivalent CrO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 1.98–2.13 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 Cr4+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two Cr4+ atoms to form distorted OLiNbCr2 tetrahedra that share corners with four OLiCr2Ni tetrahedra and edges with two OLiNbCrNi tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Ni2+ atom to form corner-sharing OLiCr2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Ni2+ atoms to form corner-sharing OLiCrNi2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cr4+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Cr4+, and one Ni2+ atom to form distorted OLiNbCrNi tetrahedra that share corners with four OLiNbCr2 tetrahedra and edges with two OLiNbCrNi tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Nb5+, one Cr4+, and one Ni2+ atom to form distorted OLiNbCrNi tetrahedra that share corners with four OLiNbCr2 tetrahedra and edges with two OLiNbCrNi tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Cr4+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cr4+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cr4+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cr4+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Ni2+ atoms to form distorted corner-sharing OLiNbNi2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Cr4+, and one Ni2+ atom.