Materials Data on Li4Nb2Cr3Cu3O16 by Materials Project

Abstract

Li4Nb2Cr3Cu3O16 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 CuO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–O bond distances ranging from 1.82–1.98 Å. In the third 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 1.86–2.03 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 CrO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.92–2.05 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 CuO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Nb–O bond distances ranging from 1.96–2.37 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 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 three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with four CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Cr–O bond distances ranging from 1.97–2.02 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, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 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 four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cu–O bond distances ranging from 1.89–2.43 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Cu–O bond distances ranging from 1.96–2.17 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 Cu2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two Cu2+ atoms to form distorted OLiNbCu2 tetrahedra that share corners with two equivalent OLiCrCu2 tetrahedra, a cornercorner with one OLiCr2Cu trigonal pyramid, and an edgeedge with one OLiCrCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Cr4+, and two Cu2+ atoms to form distorted OLiCrCu2 tetrahedra that share corners with five OLiCrCu2 tetrahedra, a cornercorner with one OLiNbCrCu trigonal pyramid, and an edgeedge with one OLiNbCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Cu2+ atoms to form corner-sharing OLiCrCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form corner-sharing OLiCr2Cu 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 Cu2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Cr4+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom to form distorted OLiNbCrCu trigonal pyramids that share corners with five OLiCrCu2 tetrahedra, edges with two OLiNbCr2 tetrahedra, and an edgeedge with one OLiCr2Cu trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom to form distorted OLiNbCrCu tetrahedra that share corners with four OLiCrCu2 tetrahedra, a cornercorner with one OLiNbCrCu trigonal pyramid, an edgeedge with one OLiNbCr2 tetrahedra, and edges with two OLiCr2Cu trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with four OLiNbCu2 tetrahedra, edges with two OLiNbCr2 tetrahedra, and an edgeedge with one OLiNbCrCu trigonal pyramid. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Cr4+ atoms to form distorted OLiNbCr2 tetrahedra that share corners with four OLiCrCu2 tetrahedra, a cornercorner with one OLiNbCrCu trigonal pyramid, an edgeedge with one OLiNbCrCu tetrahedra, and edges with two OLiCr2Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Cr4+, and one Cu2+ atom.