Materials Data on InP2PbO8 by Materials Project

Abstract

InPbP2O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. In2+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.20 Å. Pb4+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.96 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 three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 35–50°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one In2+, one Pb4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one In2+, one Pb4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one In2+, one Pb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In2+, one Pb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one P5+ atom.