DOI: 10.17188/1664868
title: Materials Data on Zr6Al7Cu16H3 by Materials Project

description: Zr6Cu16Al7H3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to seven Cu, one Al, and two H atoms. There are a spread of Zr–Cu bond distances ranging from 2.91–2.95 Å. The Zr–Al bond length is 3.05 Å. There are one shorter (2.06 Å) and one longer (2.46 Å) Zr–H bond lengths. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to six Cu and two equivalent H atoms. There are four shorter (2.88 Å) and two longer (2.92 Å) Zr–Cu bond lengths. Both Zr–H bond lengths are 2.11 Å. In the third Zr site, Zr is bonded in a single-bond geometry to eight Cu and one H atom. There are six shorter (2.92 Å) and two longer (2.95 Å) Zr–Cu bond lengths. The Zr–H bond length is 2.13 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to three Zr, six Cu, and three Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.67–2.71 Å. All Cu–Al bond lengths are 2.45 Å. In the second Cu site, Cu is bonded in a 1-coordinate geometry to three Zr, six Cu, and four Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.63–2.88 Å. There are one shorter (2.49 Å) and three longer (2.65 Å) Cu–Al bond lengths. In the third Cu site, Cu is bonded in a 7-coordinate geometry to three Zr, six Cu, and four Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.64–2.87 Å. There are a spread of Cu–Al bond distances ranging from 2.48–2.65 Å. In the fourth Cu site, Cu is bonded in a 7-coordinate geometry to three Zr, six Cu, and four Al atoms. The Cu–Cu bond length is 2.69 Å. There are a spread of Cu–Al bond distances ranging from 2.49–2.64 Å. In the fifth Cu site, Cu is bonded in a 7-coordinate geometry to three Zr, six Cu, and four Al atoms. Both Cu–Cu bond lengths are 2.65 Å. There are a spread of Cu–Al bond distances ranging from 2.48–2.65 Å. In the sixth Cu site, Cu is bonded in a distorted single-bond geometry to five Cu, three Al, and one H atom. Both Cu–Cu bond lengths are 2.61 Å. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Al bond lengths. The Cu–H bond length is 1.79 Å. In the seventh Cu site, Cu is bonded in a 3-coordinate geometry to three Zr, six Cu, and three Al atoms. The Cu–Cu bond length is 2.69 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) Cu–Al bond lengths. In the eighth Cu site, Cu is bonded in a 3-coordinate geometry to three Zr, six Cu, and three Al atoms. The Cu–Cu bond length is 2.66 Å. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Cu atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Cu atoms. In the third Al site, Al is bonded to four equivalent Zr and eight Cu atoms to form distorted AlZr4Cu8 cuboctahedra that share corners with four equivalent HZr3Cu tetrahedra and edges with two equivalent HZr5 square pyramids. In the fourth Al site, Al is bonded in a body-centered cubic geometry to eight Cu atoms. There are two inequivalent H sites. In the first H site, H is bonded to five Zr atoms to form distorted HZr5 square pyramids that share edges with two equivalent AlZr4Cu8 cuboctahedra and edges with two equivalent HZr3Cu tetrahedra. In the second H site, H is bonded to three Zr and one Cu atom to form HZr3Cu tetrahedra that share corners with two equivalent AlZr4Cu8 cuboctahedra, a cornercorner with one HZr3Cu tetrahedra, and an edgeedge with one HZr5 square pyramid.