Materials Data on Mn6BiPO12 by Materials Project

Abstract

BiMn6PO12 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn+2.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mn–O bond distances ranging from 2.02–2.37 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.48 Å) Bi–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All P–O bond lengths are 1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn+2.67+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OMn3Bi tetrahedra. In the second O2- site, O2- is bonded to three equivalent Mn+2.67+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OMn3Bi trigonal pyramids. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Mn+2.67+ and one P5+ atom.