DOI: 10.17188/1300342
title: Materials Data on Li4Nb5Cr3O16 by Materials Project

description: Li4Nb5Cr3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.01–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with five NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.86–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO6 octahedra, corners with four NbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Li–O bond distances ranging from 1.86–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with five NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.86–2.11 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. There are five inequivalent Nb+3.80+ sites. In the first Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent NbO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Nb–O bond distances ranging from 1.93–2.26 Å. In the second Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 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 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the third Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. In the fourth Nb+3.80+ site, Nb+3.80+ 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 CrO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Nb–O bond distances ranging from 1.97–2.26 Å. In the fifth Nb+3.80+ site, Nb+3.80+ is bonded to six O2- atoms to form NbO6 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 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.03–2.22 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 2.03–2.22 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 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 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.99–2.27 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+3.80+, and one Cr3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb+3.80+, and two Cr3+ atoms to form distorted OLiNbCr2 tetrahedra that share corners with two equivalent OLiNbCr2 tetrahedra, corners with two equivalent OLiNb2Cr trigonal pyramids, and edges with two equivalent OLiNb2Cr trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb+3.80+, and two Cr3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb+3.80+, and two Cr3+ atoms to form OLiNbCr2 tetrahedra that share corners with two equivalent OLiNbCr2 tetrahedra and corners with four equivalent OLiNb2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb+3.80+, and one Cr3+ atom to form distorted corner-sharing OLiNb2Cr tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two Nb+3.80+, and one Cr3+ atom to form distorted OLiNb2Cr trigonal pyramids that share corners with three OLiNbCr2 tetrahedra, a cornercorner with one OLiNb2Cr trigonal pyramid, an edgeedge with one OLiNbCr2 tetrahedra, and an edgeedge with one OLiNb2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb+3.80+, and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.80+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Nb+3.80+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Cr tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two Nb+3.80+, and one Cr3+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Cr tetrahedra. The O–Nb bond length is 1.97 Å. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb+3.80+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+3.80+, and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.80+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+3.80+, and one Cr3+ atom.