Materials Data on Be2P2PbO8 by Materials Project

Abstract

Be2PbP2O8 crystallizes in the monoclinic P2_1/c 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 BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Pb2+, and one P5+ atom.