Materials Data on Li4Nb3Fe3(SbO8)2 by Materials Project
Li4Nb3Fe3(SbO8)2 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 four FeO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NbO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra and edges with four FeO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.91–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.89–2.15 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 three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.22 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.15 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra and edges with four NbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.15–2.24 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.63 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.12 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 Fe+2.33+, and one Sb3+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe+2.33+, and one Sb3+ atom to form corner-sharing OLiFe2Sb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two Fe+2.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two Fe+2.33+ atoms to form distorted corner-sharing OLiNbFe2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+, two Nb5+, and one Fe+2.33+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.33+, and one Sb3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Fe+2.33+, and one Sb3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Nb5+, one Fe+2.33+, and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe+2.33+, and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Sb3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Fe+2.33+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb5+, and one Fe+2.33+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb5+, and one Fe+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.33+, and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Fe+2.33+, and one Sb3+ atom.