Materials Data on K2P4PbO12 by Materials Project

Abstract

K2PbP4O12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.40 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.17 Å. Pb2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–3.23 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pb2+, and two P5+ atoms. 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 single-bond geometry to two equivalent K1+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ and two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms.