Materials Data on Co(BiO3)2 by Materials Project
CoBiO4BiO2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one BiO2 sheet oriented in the (0, 0, 1) direction and one CoBiO4 sheet oriented in the (0, 0, 1) direction. In the BiO2 sheet, Bi4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Bi4+ atoms. In the CoBiO4 sheet, Co4+ is bonded to six O2- atoms to form distorted corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Co–O bond distances ranging from 1.69–1.92 Å. Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.67 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Co4+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Co4+ and four equivalent Bi4+ atoms.