Materials Data on Ca2P3Pb3ClO12 by Materials Project

Abstract

Ca2Pb3P3O12Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.84 Å. Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.66 Å. Both Pb–Cl bond lengths are 3.08 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Pb2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Pb2+, and one P5+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted face-sharing ClPb6 octahedra.