Materials Data on KBP2PbO8 by Materials Project

Abstract

KBPbP2O8 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.36 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.47 Å) B–O bond length. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.69 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 two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one P5+ atom.