Materials Data on Zr3NbZn8 by Materials Project

Abstract

Zr3NbZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Zn atoms. There are three shorter (3.20 Å) and one longer (3.21 Å) Zr–Zr bond lengths. There are three shorter (3.05 Å) and nine longer (3.07 Å) Zr–Zn bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Nb, and twelve Zn atoms. The Zr–Nb bond length is 3.13 Å. There are a spread of Zr–Zn bond distances ranging from 3.04–3.11 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Zn atoms. All Zr–Nb bond lengths are 3.18 Å. There are three shorter (2.98 Å) and nine longer (3.05 Å) Zr–Zn bond lengths. Nb is bonded in a 4-coordinate geometry to four Zr and twelve Zn atoms. There are a spread of Nb–Zn bond distances ranging from 3.01–3.05 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Zr, two equivalent Nb, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr4Nb2Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.62 Å. In the second Zn site, Zn is bonded to five Zr, one Nb, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr5NbZn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.63 Å. In the third Zn site, Zn is bonded to three equivalent Zr, three equivalent Nb, and six Zn atoms to form ZnZr3Nb3Zn6 cuboctahedra that share corners with eighteen ZnZr4Nb2Zn6 cuboctahedra, edges with six equivalent ZnZr3Nb3Zn6 cuboctahedra, and faces with eighteen ZnZr4Nb2Zn6 cuboctahedra. In the fourth Zn site, Zn is bonded to six Zr and six Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with eighteen ZnZr4Nb2Zn6 cuboctahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with eighteen ZnZr4Nb2Zn6 cuboctahedra.