Materials Data on Zn2Pd by Materials Project

Abstract

PdZn2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first 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 2.59–2.84 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 2.63–2.97 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.63–2.66 Å. In the fourth Pd site, Pd is bonded in a 8-coordinate geometry to eight Zn atoms. There are a spread of Pd–Zn bond distances ranging from 2.57–2.66 Å. In the fifth 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 2.60–2.88 Å. There are ten inequivalent Zn sites. In the first Zn site, Zn is bonded in a 5-coordinate geometry to five Pd and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.86 Å. In the second Zn site, Zn is bonded to six Pd and six Zn atoms to form distorted ZnZn6Pd6 cuboctahedra that share corners with eight ZnZn6Pd6 cuboctahedra, edges with two equivalent ZnZn8Pd4 cuboctahedra, and faces with five ZnZn6Pd6 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.77 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four Pd and eight Zn atoms to form distorted ZnZn8Pd4 cuboctahedra that share corners with eight ZnZn6Pd6 cuboctahedra and faces with seven ZnZn8Pd4 cuboctahedra. There are four shorter (2.66 Å) and two longer (2.82 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to four Pd and four equivalent Zn atoms. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Pd and four equivalent Zn atoms. In the sixth Zn site, Zn is bonded in a 12-coordinate geometry to five Pd and five Zn atoms. There are one shorter (2.69 Å) and two longer (2.79 Å) Zn–Zn bond lengths. In the seventh Zn site, Zn is bonded in a 6-coordinate geometry to six Pd and four Zn atoms. Both Zn–Zn bond lengths are 2.84 Å. In the eighth Zn site, Zn is bonded in a 4-coordinate geometry to four Pd and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the ninth Zn site, Zn is bonded in a 12-coordinate geometry to six Pd and six Zn atoms. In the tenth Zn site, Zn is bonded to four Pd and eight Zn atoms to form ZnZn8Pd4 cuboctahedra that share corners with four equivalent ZnZn8Pd4 cuboctahedra, edges with four equivalent ZnZn6Pd6 cuboctahedra, and faces with four equivalent ZnZn8Pd4 cuboctahedra.