Materials Data on Co7(SbO6)2 by Materials Project

Abstract

Co7Sb2O12 is Spinel-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (1.98 Å) and three longer (2.05 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five SbO6 octahedra and corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Co–O bond distances ranging from 1.88–2.13 Å. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are three shorter (1.97 Å) and one longer (2.14 Å) Co–O bond lengths. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two SbO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.25 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two SbO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.23 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six CoO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.16 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six CoO6 octahedra. All Sb–O bond lengths are 2.02 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six CoO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (1.99 Å) and four longer (2.06 Å) Sb–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co2+ atoms. In the second O2- site, O2- is bonded to three Co2+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCo3Sb trigonal pyramids. In the third O2- site, O2- is bonded to four Co2+ atoms to form distorted corner-sharing OCo4 tetrahedra. In the fourth O2- site, O2- is bonded to three Co2+ and one Sb5+ atom to form distorted OCo3Sb trigonal pyramids that share corners with three equivalent OCo4 tetrahedra, corners with five OCo3Sb trigonal pyramids, and edges with two equivalent OCo3Sb trigonal pyramids. In the fifth O2- site, O2- is bonded to three Co2+ and one Sb5+ atom to form a mixture of edge and corner-sharing OCo3Sb tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded to three Co2+ and one Sb5+ atom to form distorted OCo3Sb trigonal pyramids that share corners with three equivalent OCo4 tetrahedra, corners with five OCo3Sb trigonal pyramids, and edges with two OCo3Sb trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co2+ and one Sb5+ atom.