Materials Data on Zr5AgPb3 by Materials Project

Abstract

Zr5AgPb3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Pb atoms. There are three shorter (3.16 Å) and three longer (3.17 Å) Zr–Pb bond lengths. In the second Zr site, Zr is bonded to two equivalent Ag and five Pb atoms to form a mixture of distorted face, edge, and corner-sharing ZrAg2Pb5 pentagonal bipyramids. Both Zr–Ag bond lengths are 2.90 Å. There are a spread of Zr–Pb bond distances ranging from 3.01–3.12 Å. In the third Zr site, Zr is bonded to two equivalent Ag and five Pb atoms to form a mixture of distorted face, edge, and corner-sharing ZrAg2Pb5 pentagonal bipyramids. Both Zr–Ag bond lengths are 2.90 Å. There are a spread of Zr–Pb bond distances ranging from 3.01–3.12 Å. Ag is bonded to six Zr atoms to form distorted face-sharing AgZr6 octahedra. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Zr atoms.