Materials Data on ZnBP2PbO9 by Materials Project

Abstract

ZnBPbP2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one BO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.33 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of B–O bond distances ranging from 1.45–1.49 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.77 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–63°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one Pb4+, and one P+4.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one Pb4+, and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb4+, and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+, one Pb4+, and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb4+, and one P+4.50+ atom.