Materials Data on NdIn2Ni by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1683437· OSTI ID:1683437

NdNiIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 1-coordinate geometry to five Ni and eight In atoms. There are one shorter (2.83 Å) and four longer (3.10 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.34–3.41 Å. In the second Nd site, Nd is bonded in a 1-coordinate geometry to three Ni and eleven In atoms. There are one shorter (3.12 Å) and two longer (3.33 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.28–3.57 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to three Ni and nine In atoms. There are one shorter (3.00 Å) and two longer (3.13 Å) Nd–Ni bond lengths. There are a spread of Nd–In bond distances ranging from 3.30–3.52 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Nd and six In atoms. There are two shorter (2.79 Å) and four longer (2.89 Å) Ni–In bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four Nd and five In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.81 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Nd 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 five Nd, three equivalent Ni, and two In atoms. There are one shorter (2.98 Å) and one longer (3.31 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to four Nd, three Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.18–3.29 Å. In the third In site, In is bonded to four equivalent Nd, two equivalent Ni, and six In atoms to form distorted face-sharing InNd4In6Ni2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.08 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Nd, three Ni, and four In atoms. The In–In bond length is 3.11 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to six Nd, three Ni, and three In atoms. The In–In bond length is 3.28 Å. In the sixth In site, In is bonded in a 12-coordinate geometry to four Nd, two equivalent Ni, and six In 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: 1683437
• Report Number(s): mp-1211207
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Nd-Ni
NdIn2Ni
crystal structure