Materials Data on Ca2As3Pb3ClO12 by Materials Project

Abstract

Pb3Ca2(AsO4)3Cl 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 2.45–2.93 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 2.43–2.63 Å. Both Pb–Cl bond lengths are 3.16 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Pb2+, and one As5+ atom to form distorted OCa2AsPb tetrahedra that share corners with two equivalent ClPb6 octahedra and edges with two equivalent OCa2AsPb tetrahedra. The corner-sharing octahedral tilt angles are 40°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form distorted ClPb6 octahedra that share corners with six equivalent OCa2AsPb tetrahedra and faces with two equivalent ClPb6 octahedra.