Materials Data on Y3(Ga2Cu)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1718213· OSTI ID:1718213

Y3(CuGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.93 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.92 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.36 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.96 Å) and three longer (3.09 Å) Y–Cu bond lengths. There are three shorter (3.01 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are three shorter (2.98 Å) and three longer (3.11 Å) Y–Cu bond lengths. There are three shorter (3.00 Å) and three longer (3.37 Å) Y–Ga bond lengths. In the fifth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are six shorter (2.98 Å) and three longer (3.35 Å) Y–Ga bond lengths. In the sixth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.14 Å. There are a spread of Y–Ga bond distances ranging from 2.97–3.34 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.49 Å) and one longer (3.23 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.49 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the sixth Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent 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: 1718213
• Report Number(s): mp-1216178
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ga-Y
Y3(Ga2Cu)2
crystal structure