DOI: 10.17188/1751094
title: Materials Data on Zr14Cu51 by Materials Project

description: Cu51Zr14 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to fifteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.71–2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.80–2.92 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.70–3.00 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.75–3.05 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to fourteen Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.94 Å. There are thirteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Zr and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.59 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Zr and eight Cu atoms. There are two shorter (2.44 Å) and six longer (2.57 Å) Cu–Cu bond lengths. In the third Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.85 Å. In the fourth Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.48–2.84 Å. In the fifth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.43–2.57 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Zr and seven Cu atoms. All Cu–Cu bond lengths are 2.53 Å. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Zr and seven Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the eighth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.61 Å) Cu–Cu bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–2.66 Å. In the tenth Cu site, Cu is bonded to four Zr and eight Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuZr4Cu8 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.69 Å. In the eleventh Cu site, Cu is bonded in a 11-coordinate geometry to four Zr and seven Cu atoms. The Cu–Cu bond length is 2.54 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to four Zr and eight Cu atoms. The Cu–Cu bond length is 2.83 Å. In the thirteenth Cu site, Cu is bonded in a 2-coordinate geometry to four Zr and six Cu atoms. Both Cu–Cu bond lengths are 2.45 Å.