Materials Data on Y3(CuGe)4 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750694· OSTI ID:1750694

Y3(CuGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six Ge atoms to form distorted edge-sharing YGe6 octahedra. There are four shorter (2.95 Å) and two longer (3.02 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.01 Å) and two longer (3.08 Å) Y–Cu bond lengths. There are two shorter (3.02 Å) and four longer (3.06 Å) Y–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Y, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.50–2.61 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Y and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Y, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

• 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: 1750694
• Report Number(s): mp-1103265
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ge-Y
Y3(CuGe)4
crystal structure