DOI: 10.17188/1295275
title: Materials Data on Li4Nb3Ni3(SbO8)2 by Materials Project

description: Li4Nb3Ni3(SbO8)2 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 LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four NbO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.25 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent NbO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.83–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four NiO6 octahedra, and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. 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 SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Nb–O bond distances ranging from 1.98–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Nb–O bond distances ranging from 1.96–2.21 Å. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 2.04–2.22 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.31 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 2.02–2.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, one Ni+2.33+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Ni+2.33+ atom to form distorted OLiNb2Ni trigonal pyramids that share a cornercorner with one OLiNi2Sb tetrahedra, corners with six OLiNb2Sb trigonal pyramids, and edges with two equivalent OLiNbNiSb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Nb5+, and one Ni+2.33+ atom. In the fifth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Ni+2.33+ atoms to form OLiNbNi2 tetrahedra that share corners with two equivalent OLiNi2Sb tetrahedra and corners with three OLiNb2Sb trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Nb5+, one Ni+2.33+, and one Sb3+ atom to form distorted OLiNbNiSb tetrahedra that share a cornercorner with one OLiNbNiSb tetrahedra, corners with four OLiNb2Sb trigonal pyramids, an edgeedge with one OLiNbNiSb tetrahedra, and an edgeedge with one OLiNb2Ni trigonal pyramid. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Sb3+ atom to form distorted OLiNb2Sb trigonal pyramids that share corners with four OLiNi2Sb tetrahedra, corners with four OLiNbNiSb trigonal pyramids, and edges with two equivalent OLiNbNiSb trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.33+, and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, one Ni+2.33+, and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Ni+2.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Nb5+, one Ni+2.33+, and one Sb3+ atom to form distorted OLiNbNiSb trigonal pyramids that share corners with five OLiNi2Sb tetrahedra, corners with four OLiNb2Sb trigonal pyramids, and edges with two OLiNb2Sb trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one Sb3+ atom to form distorted OLiNi2Sb tetrahedra that share corners with two equivalent OLiNbNi2 tetrahedra and corners with four OLiNb2Sb trigonal pyramids.