Materials Data on Nd7In6Ni5Ge3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1662875· OSTI ID:1662875

Nd7Ni5In6Ge3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (2.98 Å) and one longer (3.10 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.36–3.47 Å. Both Nd–Ge bond lengths are 3.10 Å. In the second Nd site, Nd is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (3.03 Å) and one longer (3.15 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.34–3.48 Å. Both Nd–Ge bond lengths are 3.08 Å. In the third Nd site, Nd is bonded to six equivalent Ni and six equivalent Ge atoms to form face-sharing NdNi6Ge6 cuboctahedra. All Nd–Ni bond lengths are 3.25 Å. All Nd–Ge bond lengths are 3.14 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Ni–In bond lengths are 2.78 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Ni–In bond lengths are 2.78 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Nd, one In, and two equivalent Ge atoms. The Ni–In bond length is 2.73 Å. Both Ni–Ge bond lengths are 2.42 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Nd and three Ni atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Nd, two equivalent Ni, and one Ge atom. The In–Ge bond length is 2.93 Å. Ge is bonded in a 9-coordinate geometry to six Nd, two equivalent Ni, and one In atom.

• 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: 1662875
• Report Number(s): mp-1220717
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-In-Nd-Ni
Nd7In6Ni5Ge3
crystal structure