Materials Data on Yb(InCu)6 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740557· OSTI ID:1740557

Yb(CuIn)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded to twelve Cu and eight In atoms to form distorted YbIn8Cu12 hexagonal bipyramids that share corners with eight equivalent YbIn8Cu12 hexagonal bipyramids, faces with twenty-four CuYb2In6Cu4 cuboctahedra, and faces with two equivalent YbIn8Cu12 hexagonal bipyramids. There are four shorter (3.46 Å) and eight longer (3.56 Å) Yb–Cu bond lengths. There are a spread of Yb–In bond distances ranging from 3.14–3.18 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Yb, four Cu, and six In atoms to form distorted CuYb2In6Cu4 cuboctahedra that share corners with fourteen CuYb2In6Cu4 cuboctahedra, edges with six CuYb2In6Cu4 cuboctahedra, faces with ten CuYb2In6Cu4 cuboctahedra, and faces with four equivalent YbIn8Cu12 hexagonal bipyramids. There are two shorter (2.68 Å) and two longer (2.70 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.77–2.82 Å. In the second Cu site, Cu is bonded to two equivalent Yb, four equivalent Cu, and six In atoms to form distorted CuYb2In6Cu4 cuboctahedra that share corners with fourteen CuYb2In6Cu4 cuboctahedra, edges with seven CuYb2In6Cu4 cuboctahedra, faces with nine CuYb2In6Cu4 cuboctahedra, and faces with four equivalent YbIn8Cu12 hexagonal bipyramids. There are a spread of Cu–In bond distances ranging from 2.74–2.88 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Yb and six Cu atoms. In the second In site, In is bonded in a 8-coordinate geometry to one Yb, six Cu, and one In atom. The In–In bond length is 3.02 Å. In the third In site, In is bonded in a 8-coordinate geometry to two equivalent Yb and six Cu 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: 1740557
• Report Number(s): mp-1216251
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-In-Yb
Yb(InCu)6
crystal structure