Materials Data on LuIn2Pd by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1678669· OSTI ID:1678669

LuPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded in a 2-coordinate geometry to four Pd and nine In atoms. There are a spread of Lu–Pd bond distances ranging from 3.05–3.65 Å. There are a spread of Lu–In bond distances ranging from 3.11–3.44 Å. In the second Lu site, Lu is bonded in a 3-coordinate geometry to four Pd and eight In atoms. There are a spread of Lu–Pd bond distances ranging from 3.02–3.25 Å. There are a spread of Lu–In bond distances ranging from 3.16–3.53 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Lu–Pd bond lengths are 3.21 Å. There are four shorter (3.26 Å) and four longer (3.32 Å) Lu–In bond lengths. In the fourth Lu site, Lu is bonded in a distorted square co-planar geometry to four equivalent Pd and eight In atoms. All Lu–Pd bond lengths are 2.92 Å. There are four shorter (3.32 Å) and four longer (3.35 Å) Lu–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four Lu and six In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.89 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to two equivalent Lu and eight In atoms. There are a spread of Pd–In bond distances ranging from 2.79–2.84 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five Lu and five In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.85 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Lu, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.15 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Lu and three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Lu, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Lu and three Pd 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: 1678669
• Report Number(s): mp-1211130
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Lu-Pd
LuIn2Pd
crystal structure