Materials Data on Zr6Al7Cu16H9 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1262598· OSTI ID:1262598

Zr6Cu16Al7H9 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Cu and five H atoms. All Zr–Cu bond lengths are 2.99 Å. There are four shorter (2.06 Å) and one longer (2.42 Å) Zr–H bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted single-bond geometry to three equivalent Cu, three equivalent Al, and one H atom. All Cu–Cu bond lengths are 2.66 Å. All Cu–Al bond lengths are 2.48 Å. The Cu–H bond length is 1.71 Å. In the second Cu site, Cu is bonded in a 1-coordinate geometry to three equivalent Zr, six Cu, and four Al atoms. All Cu–Cu bond lengths are 2.89 Å. There are one shorter (2.50 Å) and three longer (2.66 Å) Cu–Al bond lengths. There are two 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 body-centered cubic geometry to eight equivalent Cu atoms. There are two inequivalent H sites. In the first H site, H is bonded to six equivalent Zr atoms to form face-sharing HZr6 octahedra. In the second H site, H is bonded to three equivalent Zr and one Cu atom to form HZr3Cu tetrahedra that share corners with three equivalent HZr3Cu tetrahedra, edges with three equivalent HZr3Cu tetrahedra, and a faceface with one HZr6 octahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1262598
• Report Number(s): mp-505576
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Cu-H-Zr
Zr6Al7Cu16H9
crystal structure