DOI: 10.17188/1298038
title: Materials Data on Li3Nb2Fe3O10 by Materials Project

description: Li3Nb2Fe3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.74 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two FeO6 octahedra, corners with three NbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Li–O bond distances ranging from 2.05–2.67 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 a cornercorner with one FeO6 octahedra, corners with two equivalent LiO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Nb–O bond distances ranging from 1.90–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, an edgeedge with one NbO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. There are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two NbO6 octahedra, corners with two FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two NbO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.00–2.19 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three NbO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Fe–O bond distances ranging from 2.04–2.50 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three NbO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Nb5+, and one Fe+2.33+ atom to form distorted OLi2NbFe tetrahedra that share corners with three OLi2NbFe3 octahedra, corners with two OLi2NbFe2 square pyramids, corners with four OLiNbFe2 tetrahedra, an edgeedge with one OLi2NbFe3 octahedra, and an edgeedge with one OLiNbFe3 square pyramid. The corner-sharing octahedra tilt angles range from 7–38°. In the second O2- site, O2- is bonded to two Li1+, one Nb5+, and two Fe+2.33+ atoms to form distorted OLi2NbFe2 square pyramids that share corners with two OLi2NbFe3 octahedra, corners with four OLi2NbFe tetrahedra, edges with three OLi2NbFe3 octahedra, an edgeedge with one OLiNbFe3 square pyramid, and an edgeedge with one OLi2NbFe tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+, one Nb5+, and three Fe+2.33+ atoms to form distorted OLi2NbFe3 octahedra that share corners with two OLi2NbFe2 square pyramids, a cornercorner with one OLi2NbFe tetrahedra, edges with two equivalent OLi2NbFe3 octahedra, edges with three OLi2NbFe2 square pyramids, and edges with four OLi2NbFe tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Nb5+, and three Fe+2.33+ atoms to form distorted OLi2NbFe3 octahedra that share corners with two OLi2NbFe2 square pyramids, corners with two equivalent OLi2NbFe tetrahedra, edges with two equivalent OLi2NbFe3 octahedra, edges with three OLi2NbFe2 square pyramids, and edges with three OLiNbFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, and three Fe+2.33+ atoms to form OLiNbFe3 square pyramids that share corners with two OLi2NbFe3 octahedra, corners with four OLi2NbFe tetrahedra, edges with three OLi2NbFe3 octahedra, an edgeedge with one OLi2NbFe2 square pyramid, and edges with two OLi2NbFe tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, one Nb5+, and three Fe+2.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Fe+2.33+ atoms to form distorted OLiNbFe2 tetrahedra that share corners with three OLi2NbFe2 square pyramids, corners with three equivalent OLi2NbFe tetrahedra, edges with three OLi2NbFe3 octahedra, and an edgeedge with one OLiNbFe3 square pyramid. In the tenth O2- site, O2- is bonded to two Li1+, one Nb5+, and one Fe+2.33+ atom to form distorted OLi2NbFe tetrahedra that share corners with three OLi2NbFe2 square pyramids, a cornercorner with one OLi2NbFe tetrahedra, edges with three OLi2NbFe3 octahedra, and an edgeedge with one OLi2NbFe2 square pyramid.