Materials Data on SiP2O7 by Materials Project

Abstract

SiP2O7 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Si4+ is bonded to six equivalent O2- atoms to form SiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Si–O bond lengths are 1.78 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There is three shorter (1.52 Å) and one longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.