Materials Data on BiBO3 by Materials Project
BiBO3 is Calcite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.22–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms.