Materials Data on Nd2CuGe6 by Materials Project

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

DOI:https://doi.org/10.17188/1733398· OSTI ID:1733398

Nd2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Ge atoms. There are eight shorter (3.10 Å) and two longer (3.27 Å) Nd–Ge bond lengths. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Cu and ten Ge atoms. All Nd–Cu bond lengths are 3.18 Å. There are a spread of Nd–Ge bond distances ranging from 3.14–3.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.37–2.44 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Cu, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.93 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Nd and five Ge atoms. All Ge–Ge bond lengths are 2.93 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Nd and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Cu, and five Ge 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: 1733398
• Report Number(s): mp-1092251
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Ge-Nd
Nd2CuGe6
crystal structure