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Materials Data on Pr11In9Ni4 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1309656· OSTI ID:1309656
Pr11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.34 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Pr–Ni bond lengths are 3.01 Å. There are two shorter (3.39 Å) and four longer (3.45 Å) Pr–In bond lengths. In the third Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Pr–Ni bond lengths are 2.86 Å. There are a spread of Pr–In bond distances ranging from 3.27–3.59 Å. In the fourth Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Pr–Ni bond lengths are 3.03 Å. There are two shorter (3.40 Å) and four longer (3.47 Å) Pr–In bond lengths. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.37 Å) and four longer (3.60 Å) Pr–In bond lengths. Ni is bonded in a 6-coordinate geometry to six Pr and three In atoms. There are a spread of Ni–In bond distances ranging from 3.03–3.24 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Pr, one Ni, and one In atom. The In–In bond length is 3.07 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Pr, one Ni, and one In atom. The In–In bond length is 3.12 Å. In the third In site, In is bonded to eight Pr and four equivalent Ni atoms to form face-sharing InPr8Ni4 cuboctahedra.
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:
1309656
Report Number(s):
mp-862840
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
In-Ni-Pr
Pr11In9Ni4
crystal structure