Materials Data on Mg2P2O7 by Materials Project
Mg2P2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with three equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.28 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom.