Title: Materials Data on Yb5In4Cu20Rh by Materials Project

Abstract

Yb5RhCu20In4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to one Rh, twelve Cu, and three equivalent In atoms. The Yb–Rh bond length is 2.93 Å. There are a spread of Yb–Cu bond distances ranging from 2.91–3.04 Å. All Yb–In bond lengths are 3.14 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.94–2.98 Å. There are one shorter (3.05 Å) and three longer (3.10 Å) Yb–In bond lengths. In the third Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.93–2.97 Å. There are one shorter (3.07 Å) and three longer (3.10 Å) Yb–In bond lengths. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to three equivalent Rh, twelve Cu, and one In atom. All Yb–Rh bond lengths are 3.07 Å. There are a spread of Yb–Cu bond distances ranging from 2.83–3.00 Å. The Yb–In bondmore » length is 3.15 Å. In the fifth Yb site, Yb is bonded in a 12-coordinate geometry to twelve Cu and four In atoms. There are a spread of Yb–Cu bond distances ranging from 2.96–2.98 Å. There are one shorter (3.06 Å) and three longer (3.11 Å) Yb–In bond lengths. Rh is bonded in a 1-coordinate geometry to four Yb and twelve Cu atoms. There are a spread of Rh–Cu bond distances ranging from 2.90–2.97 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form CuYb3In3Cu6 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six equivalent CuYb3In3Cu6 cuboctahedra, and faces with eighteen CuYb3In2Cu6Rh cuboctahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the second Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.51 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the third Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.52 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the fourth Cu site, Cu is bonded to three equivalent Yb, six Cu, and three equivalent In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.53 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 2.97 Å. In the fifth Cu site, Cu is bonded to three equivalent Yb, three equivalent Rh, and six Cu atoms to form CuYb3Cu6Rh3 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six equivalent CuYb3Cu6Rh3 cuboctahedra, and faces with eighteen CuYb3In2Cu6Rh cuboctahedra. There are three shorter (2.48 Å) and three longer (2.49 Å) Cu–Cu bond lengths. In the sixth Cu site, Cu is bonded to three Yb, one Rh, six Cu, and two equivalent In atoms to form CuYb3In2Cu6Rh cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Cu–Cu bond lengths. Both Cu–In bond lengths are 2.97 Å. In the seventh Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form CuYb3In3Cu6 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. There are one shorter (2.94 Å) and two longer (2.97 Å) Cu–In bond lengths. In the eighth Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Cu–Cu bond lengths. There are one shorter (2.93 Å) and two longer (2.96 Å) Cu–In bond lengths. In the ninth Cu site, Cu is bonded to three Yb, six Cu, and three In atoms to form a mixture of corner, edge, and face-sharing CuYb3In3Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. There are one shorter (2.94 Å) and two longer (2.96 Å) Cu–In bond lengths. In the tenth Cu site, Cu is bonded to three Yb, two equivalent Rh, six Cu, and one In atom to form CuYb3InCu6Rh2 cuboctahedra that share corners with eighteen CuYb3In3Cu6 cuboctahedra, edges with six CuYb3In2Cu6Rh cuboctahedra, and faces with eighteen CuYb3In3Cu6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Cu–Cu bond lengths. The Cu–In bond length is 2.95 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the second In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the third In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms. In the fourth In site, In is bonded in a 4-coordinate geometry to four Yb and twelve Cu atoms.« less

Publication Date:

2020-05-02

Other Number(s):

mp-1216028

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Cu-In-Rh-Yb; Yb5In4Cu20Rh; crystal structure

OSTI Identifier:

1695886

DOI:

https://doi.org/10.17188/1695886