DOI: 10.17188/1709947
title: Materials Data on Zn61Pd8 by Materials Project

description: Pd8Zn61 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to twelve Zn atoms to form a mixture of face and corner-sharing PdZn12 cuboctahedra. There are a spread of Pd–Zn bond distances ranging from 2.59–2.87 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.62–2.82 Å. In the third Pd site, Pd is bonded to twelve Zn atoms to form a mixture of distorted face and corner-sharing PdZn12 cuboctahedra. There are a spread of Pd–Zn bond distances ranging from 2.59–2.96 Å. In the fourth Pd site, Pd is bonded to twelve Zn atoms to form a mixture of distorted edge, face, and corner-sharing PdZn12 cuboctahedra. There are a spread of Pd–Zn bond distances ranging from 2.60–3.03 Å. There are nineteen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and one Zn atom. The Zn–Zn bond length is 2.76 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to one Pd and two Zn atoms. There are one shorter (2.84 Å) and one longer (2.98 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 1-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.87 Å. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to one Pd and one Zn atom. The Zn–Zn bond length is 2.69 Å. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and three equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.71–2.99 Å. In the sixth Zn site, Zn is bonded in a 1-coordinate geometry to one Pd and two Zn atoms. The Zn–Zn bond length is 2.78 Å. In the seventh Zn site, Zn is bonded in a distorted bent 150 degrees geometry to two Pd and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.68 Å. In the eighth Zn site, Zn is bonded in a 1-coordinate geometry to one Pd and one Zn atom. The Zn–Zn bond length is 2.76 Å. In the ninth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and one Zn atom. In the tenth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and eight Zn atoms. There are two shorter (2.69 Å) and one longer (2.80 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 1-coordinate geometry to one Pd and two Zn atoms. The Zn–Zn bond length is 2.92 Å. In the twelfth Zn site, Zn is bonded in a 1-coordinate geometry to one Pd and three equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and three Zn atoms. In the fourteenth Zn site, Zn is bonded in a 1-coordinate geometry to three Pd atoms. In the fifteenth Zn site, Zn is bonded in a 1-coordinate geometry to one Pd and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.00 Å. In the sixteenth Zn site, Zn is bonded in a 1-coordinate geometry to one Pd and two Zn atoms. In the seventeenth Zn site, Zn is bonded in a distorted linear geometry to two equivalent Pd atoms. In the eighteenth Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Pd and two equivalent Zn atoms. In the nineteenth Zn site, Zn is bonded in a distorted linear geometry to two Pd and two equivalent Zn atoms.