Materials Data on Pr7In6Ni5Ge3 by Materials Project

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

DOI:https://doi.org/10.17188/1696105· OSTI ID:1696105

Pr7Ni5In6Ge3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Ni and six equivalent Ge atoms to form face-sharing PrNi6Ge6 cuboctahedra. All Pr–Ni bond lengths are 3.26 Å. All Pr–Ge bond lengths are 3.15 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (2.99 Å) and one longer (3.11 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.37–3.48 Å. Both Pr–Ge bond lengths are 3.12 Å. In the third Pr site, Pr is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (3.06 Å) and one longer (3.14 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.35–3.49 Å. Both Pr–Ge bond lengths are 3.10 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. All Ni–In bond lengths are 2.79 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr 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 Pr, one In, and two equivalent Ge atoms. The Ni–In bond length is 2.72 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 Pr and three Ni atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Pr, two equivalent Ni, two equivalent In, and one Ge atom. Both In–In bond lengths are 3.17 Å. The In–Ge bond length is 2.94 Å. Ge is bonded in a 9-coordinate geometry to six Pr, 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: 1696105
• Report Number(s): mp-1220063
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-In-Ni-Pr
Pr7In6Ni5Ge3
crystal structure