Materials Data on Hf2Ga3Cu by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1663651· OSTI ID:1663651

Hf2CuGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are two shorter (3.02 Å) and one longer (3.08 Å) Hf–Cu bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.85–3.20 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to three equivalent Cu and nine Ga atoms. There are two shorter (2.90 Å) and one longer (2.95 Å) Hf–Cu bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.87–3.28 Å. Cu is bonded in a 10-coordinate geometry to six Hf and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.40–2.61 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, one Cu, and three Ga atoms. There are two shorter (2.52 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, one Cu, and three Ga atoms.

• 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: 1663651
• Report Number(s): mp-1223908
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ga-Hf
Hf2Ga3Cu
crystal structure