DOI: 10.17188/1292830
title: Materials Data on Li4Nb2V3Fe3O16 by Materials Project

description: Li4Nb2V3Fe3O16 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 FeO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two VO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.86–2.02 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 FeO6 octahedra, corners with three equivalent NbO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Li–O bond distances ranging from 1.86–2.02 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Li–O bond distances ranging from 2.01–2.04 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 FeO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Nb–O bond distances ranging from 1.91–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Nb–O bond distances ranging from 1.94–2.20 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 FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.86–2.20 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 FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.98–2.17 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 FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.87–2.20 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–O bond distances ranging from 2.08–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 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 octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.07–2.20 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 Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb5+, and two Fe3+ atoms to form distorted OLiNbFe2 tetrahedra that share corners with two equivalent OLiVFe2 tetrahedra, corners with two OLiNbVFe trigonal pyramids, and edges with two OLiNbVFe trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V3+, and two Fe3+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V3+, and two Fe3+ atoms to form OLiVFe2 tetrahedra that share corners with two equivalent OLiNbFe2 tetrahedra and corners with four OLiNbVFe trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V3+, and one Fe3+ atom to form corner-sharing OLiV2Fe tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Fe3+ atom to form distorted OLiNbVFe trigonal pyramids that share corners with three OLiNbFe2 tetrahedra, a cornercorner with one OLiNbVFe trigonal pyramid, an edgeedge with one OLiNbFe2 tetrahedra, and an edgeedge with one OLiNbVFe trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Fe3+ atom to form distorted OLiNbVFe trigonal pyramids that share corners with three OLiNbFe2 tetrahedra, a cornercorner with one OLiNbVFe trigonal pyramid, an edgeedge with one OLiNbFe2 tetrahedra, and an edgeedge with one OLiNbVFe trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Fe3+ 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 Fe3+ atom to form distorted OLiNbVFe tetrahedra that share corners with two equivalent OLiV2Fe tetrahedra, a cornercorner with one OLiNbVFe trigonal pyramid, and an edgeedge with one OLiNbVFe trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Nb5+, one V3+, and one Fe3+ atom to form distorted OLiNbVFe trigonal pyramids that share corners with three OLiV2Fe tetrahedra and an edgeedge with one OLiNbVFe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one V3+, and one Fe3+ 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 Fe3+ atom.