Materials Data on FeBi2PO8 by Materials Project

FeBi2PO8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.59 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Bi4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Bi4+ atom.