DOI: 10.17188/1300202
title: Materials Data on Li4Nb2V3Cr3O16 by Materials Project

description: Li4Nb2V3Cr3O16 is Spinel-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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 2.01–2.03 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 two VO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.82–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.81–2.02 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 VO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are two shorter (2.01 Å) and two longer (2.04 Å) Li–O bond lengths. 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 CrO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Nb–O bond distances ranging from 1.97–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Nb–O bond distances ranging from 1.97–2.13 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 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 53°. There are a spread of V–O bond distances ranging from 1.96–2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 1.97–2.14 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–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, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.98–2.11 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, an edgeedge with one NbO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 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 1.98–2.10 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, an edgeedge with one NbO6 octahedra, edges with four VO6 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 1.98–2.10 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 V3+, and one Cr3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two Cr3+ atoms to form distorted OLiNbCr2 tetrahedra that share corners with four OLiVCr2 tetrahedra, a cornercorner with one OLiV2Cr trigonal pyramid, edges with two OLiNbVCr tetrahedra, and an edgeedge with one OLiVCr2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, one V3+, and two Cr3+ atoms to form distorted OLiVCr2 trigonal pyramids that share corners with five OLiVCr2 tetrahedra and edges with three OLiNbVCr tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one V3+, and two Cr3+ atoms to form OLiVCr2 tetrahedra that share corners with six OLiNbCr2 tetrahedra and corners with three equivalent OLiVCr2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V3+, and one Cr3+ atom to form OLiV2Cr tetrahedra that share corners with four OLiNbVCr tetrahedra and corners with three equivalent OLiV2Cr trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Cr3+ atom to form distorted OLiNbVCr tetrahedra that share corners with four OLiNbCr2 tetrahedra, a cornercorner with one OLiV2Cr trigonal pyramid, edges with two OLiNbVCr tetrahedra, and an edgeedge with one OLiVCr2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Cr3+ atom to form distorted OLiNbVCr tetrahedra that share corners with four OLiNbCr2 tetrahedra, a cornercorner with one OLiV2Cr trigonal pyramid, edges with two OLiNbVCr tetrahedra, and an edgeedge with one OLiVCr2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V3+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Cr3+ atom to form distorted OLiNbVCr tetrahedra that share corners with three OLiV2Cr tetrahedra, a cornercorner with one OLiVCr2 trigonal pyramid, an edgeedge with one OLiNbVCr tetrahedra, and an edgeedge with one OLiV2Cr trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Cr3+ atom to form distorted OLiNbVCr tetrahedra that share corners with three OLiV2Cr tetrahedra, a cornercorner with one OLiVCr2 trigonal pyramid, an edgeedge with one OLiNbVCr tetrahedra, and an edgeedge with one OLiV2Cr trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two V3+, and one Cr3+ atom to form distorted OLiV2Cr trigonal pyramids that share corners with six OLiNbCr2 tetrahedra and edges with two OLiNbVCr tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Cr3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Cr3+ atom.