Materials Data on Zn3Ni4(SbO6)2 by Materials Project

Ni4Zn3(SbO6)2 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three NiO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. All Zn–O bond lengths are 2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Zn–O bond distances ranging from 1.92–2.13 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ni2+ and one Zn2+ atom to form distorted corner-sharing OZnNi3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ni2+, one Zn2+, and one Sb5+ atom to form distorted OZnNi2Sb trigonal pyramids that share corners with three equivalent OZnNi3 trigonal pyramids and an edgeedge with one OZnNi2Sb trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni2+, one Zn2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni2+, one Zn2+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ni2+, one Zn2+, and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni2+, one Zn2+, and one Sb5+ atom.