Materials Data on Al4Co(BO5)2 by Materials Project

CoAl4(BO5)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent BO4 tetrahedra, edges with four AlO6 octahedra, and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–72°. There are a spread of Co–O bond distances ranging from 2.02–2.14 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six AlO6 octahedra, corners with three equivalent BO4 tetrahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–72°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra, corners with two equivalent BO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two AlO6 octahedra, and an edgeedge with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with five AlO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Co2+, two Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+, two equivalent Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+, two Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Al3+ and one B3+ atom.