Materials Data on P6Pb5O11 by Materials Project

Abstract

Pb5P6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.96 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.15 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.74 Å. In the fifth Pb2+ site, Pb2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.65 Å. There are six inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.54 Å. In the second P2+ site, P2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.56 Å) P–O bond length. In the third P2+ site, P2+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.58 Å. In the fourth P2+ site, P2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.54 Å. In the fifth P2+ site, P2+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.61 Å. In the sixth P2+ site, P2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one P2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one P2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one P2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P2+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P2+ atom.