Materials Data on Be2P2O7 by Materials Project

Abstract

Be2P2O7 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form distorted BeO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.55–2.16 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form distorted BeO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.55–1.72 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four equivalent BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Be2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Be2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Be2+ and one P5+ atom.