Materials Data on Nd2NiGe6 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1711161· OSTI ID:1711161

Nd2NiGe6 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 a spread of Nd–Ge bond distances ranging from 3.08–3.31 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Nd–Ni bond lengths are 3.18 Å. There are a spread of Nd–Ge bond distances ranging from 3.08–3.31 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.37 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 Ni, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.90 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 2.90 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Nd and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Nd and two equivalent 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: 1711161
• Report Number(s): mp-1205918
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Nd-Ni
Nd2NiGe6
crystal structure