Materials Data on PrIn2Ni by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704370· OSTI ID:1704370

PrNiIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to three Ni and nine In atoms. There are one shorter (3.01 Å) and two longer (3.14 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.30–3.54 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to three Ni and eleven In atoms. There are one shorter (3.14 Å) and two longer (3.35 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.28–3.61 Å. In the third Pr site, Pr is bonded in a 1-coordinate geometry to five Ni and eight In atoms. There are one shorter (2.83 Å) and four longer (3.12 Å) Pr–Ni bond lengths. There are two shorter (3.36 Å) and six longer (3.39 Å) Pr–In bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Pr and five In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.84 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pr and six In atoms. There are two shorter (2.80 Å) and four longer (2.89 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Pr and six In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.77 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four Pr, two equivalent Ni, and six In atoms. There are two shorter (3.10 Å) and four longer (3.23 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to five Pr, three Ni, and four In atoms. There are a spread of In–In bond distances ranging from 2.99–3.18 Å. In the third In site, In is bonded to four equivalent Pr, two equivalent Ni, and six In atoms to form distorted face-sharing InPr4In6Ni2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.31 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Pr, three equivalent Ni, and four In atoms. There are two shorter (3.23 Å) and one longer (3.34 Å) In–In bond lengths. In the fifth In site, In is bonded in a 12-coordinate geometry to four Pr, three Ni, and five In atoms. In the sixth In site, In is bonded in a 12-coordinate geometry to six Pr, three Ni, and three In atoms. The In–In bond length is 3.29 Å.

• 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: 1704370
• Report Number(s): mp-1198662
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Ni-Pr
PrIn2Ni
crystal structure