DOI: 10.17188/1701474
title: Materials Data on Zn74Pd21 by Materials Project

description: Pd21Zn74 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.81 Å. In the second Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.58–2.78 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–3.17 Å. In the fourth Pd site, Pd is bonded to twelve Zn atoms to form PdZn12 cuboctahedra that share a faceface with one ZnZn6Pd6 cuboctahedra. There are a spread of Pd–Zn bond distances ranging from 2.66–2.75 Å. In the fifth Pd site, Pd is bonded in a distorted q6 geometry to twelve Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.66–2.83 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.80 Å. In the seventh Pd site, Pd is bonded to twelve Zn atoms to form distorted face-sharing PdZn12 cuboctahedra. There are a spread of Pd–Zn bond distances ranging from 2.65–2.80 Å. In the eighth Pd site, Pd is bonded in a 11-coordinate geometry to eleven Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.59–2.95 Å. In the ninth Pd site, Pd is bonded in a 10-coordinate geometry to ten Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.58–2.75 Å. There are twenty-five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–3.07 Å. In the second Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and one Zn atom. The Zn–Zn bond length is 2.71 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to three Pd and four Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.66–2.88 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.86 Å. In the fifth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and one Zn atom. The Zn–Zn bond length is 2.73 Å. In the sixth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and one Zn atom. The Zn–Zn bond length is 2.74 Å. In the seventh Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and six Zn atoms. There are two shorter (2.66 Å) and one longer (2.69 Å) Zn–Zn bond lengths. In the eighth Zn site, Zn is bonded in a 12-coordinate geometry to two Pd and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.88 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to four Pd and eight Zn atoms. Both Zn–Zn bond lengths are 2.79 Å. In the tenth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.90 Å. In the eleventh Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and two Zn atoms. In the twelfth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and two equivalent Zn atoms. In the thirteenth Zn site, Zn is bonded in a 4-coordinate geometry to five Pd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.68–2.72 Å. In the fourteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and four Zn atoms. The Zn–Zn bond length is 2.86 Å. In the fifteenth Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and two Zn atoms. In the sixteenth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and four Zn atoms. There are two shorter (2.67 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the seventeenth Zn site, Zn is bonded in a 10-coordinate geometry to four Pd atoms. In the eighteenth Zn site, Zn is bonded in a 3-coordinate geometry to three Pd and two Zn atoms. In the nineteenth Zn site, Zn is bonded to six Pd and six Zn atoms to form ZnZn6Pd6 cuboctahedra that share faces with two equivalent PdZn12 cuboctahedra. All Zn–Zn bond lengths are 2.71 Å. In the twentieth Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and one Zn atom. In the twenty-first Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.97 Å. In the twenty-second Zn site, Zn is bonded in a 11-coordinate geometry to three Pd and two equivalent Zn atoms. In the twenty-third Zn site, Zn is bonded in a 12-coordinate geometry to four Pd and eight Zn atoms. The Zn–Zn bond length is 2.69 Å. In the twenty-fourth Zn site, Zn is bonded in a 2-coordinate geometry to three Pd and one Zn atom. In the twenty-fifth Zn site, Zn is bonded in a 2-coordinate geometry to two Pd and four Zn atoms.