Materials Data on CoBiAsO5 by Materials Project
CoBiAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four equivalent AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with three equivalent BiO5 square pyramids. There are a spread of Co–O bond distances ranging from 2.06–2.23 Å. Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent AsO4 tetrahedra, edges with three equivalent CoO6 octahedra, and an edgeedge with one BiO5 square pyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with three equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom. In the third O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Bi3+ atoms to form distorted edge-sharing OCo2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Bi3+, and one As5+ atom.