Materials Data on Co11B4SbO20 by Materials Project

Abstract

Co11B4SbO20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co+2.09+ sites. In the first Co+2.09+ site, Co+2.09+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.10 Å) and two longer (2.13 Å) Co–O bond lengths. In the second Co+2.09+ site, Co+2.09+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.08 Å) and two longer (2.17 Å) Co–O bond lengths. In the third Co+2.09+ site, Co+2.09+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.09 Å) and two longer (2.15 Å) Co–O bond lengths. In the fourth Co+2.09+ site, Co+2.09+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with two CoO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Co–O bond distances ranging from 2.04–2.18 Å. In the fifth Co+2.09+ site, Co+2.09+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. In the sixth Co+2.09+ site, Co+2.09+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.43 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent CoO6 octahedra and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.00 Å) and two longer (2.09 Å) Sb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Co+2.09+ atoms to form OCo5 square pyramids that share corners with four equivalent OCo5 square pyramids, a cornercorner with one OCo3Sb tetrahedra, and edges with four equivalent OCo5 square pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.09+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+2.09+ and one B3+ atom. In the fourth O2- site, O2- is bonded to three Co+2.09+ and one Sb5+ atom to form distorted OCo3Sb tetrahedra that share a cornercorner with one OCo5 square pyramid, corners with five equivalent OCo3Sb tetrahedra, and an edgeedge with one OCo3Sb tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.09+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+2.09+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co+2.09+, one B3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Co+2.09+ and one B3+ atom.