DOI: 10.17188/1728223
title: Materials Data on Li4Fe3Ni2Sb3O16 by Materials Project

description: Li4Fe3Ni2Sb3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 distorted LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 1.95–2.25 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 1.77–2.06 Å. In the third 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 equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Li–O bond distances ranging from 1.83–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. There are two 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 NiO6 octahedra, corners with four LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.42 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 2.04–2.37 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ni2+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLiFeSb2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Sb5+ atom to form distorted OLiFe2Sb tetrahedra that share corners with two equivalent OLiFe2Ni tetrahedra and corners with two equivalent OLiFeNiSb trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Fe3+, one Ni2+, and one Sb5+ atom to form distorted OLiFeNiSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, corners with three equivalent OLiFeNiSb trigonal pyramids, and an edgeedge with one OLiFeNiSb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni2+, and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Ni2+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Fe3+, one Ni2+, and one Sb5+ atom to form distorted OLiFeNiSb trigonal pyramids that share corners with five OLiFe2Ni tetrahedra, a cornercorner with one OLiFeNiSb trigonal pyramid, an edgeedge with one OLiFeSb2 tetrahedra, and an edgeedge with one OLiFeNiSb trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Ni2+ atom to form distorted OLiFe2Ni tetrahedra that share corners with two equivalent OLiFe2Sb tetrahedra and corners with two equivalent OLiFeNiSb trigonal pyramids.