Materials Data on Zr2CoH5 by Materials Project

Dataset · Fri Jul 24 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1280382· OSTI ID:1280382

The Materials Project

Zr2CoH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Zr2+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Zr–H bond distances ranging from 2.07–2.16 Å. Co1+ is bonded in a square co-planar geometry to four equivalent H1- atoms. All Co–H bond lengths are 1.63 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Zr2+ atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the second H1- site, H1- is bonded to three equivalent Zr2+ and one Co1+ atom to form a mixture of edge and corner-sharing HZr3Co tetrahedra.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1280382
• Report Number(s): mp-643923
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Zr2CoH5
Co-H-Zr