Materials Data on Ni2As3Pd4 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1722466· OSTI ID:1722466

Pd4Ni2As3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Pd, two equivalent Ni, and four As atoms. There are four shorter (2.90 Å) and two longer (2.97 Å) Pd–Pd bond lengths. Both Pd–Ni bond lengths are 2.93 Å. There are two shorter (2.52 Å) and two longer (2.61 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 11-coordinate geometry to two equivalent Pd, four equivalent Ni, and five As atoms. There are two shorter (2.84 Å) and two longer (3.00 Å) Pd–Ni bond lengths. There are a spread of Pd–As bond distances ranging from 2.61–2.82 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Pd, four equivalent Ni, and five As atoms. All Pd–Ni bond lengths are 2.91 Å. There are one shorter (2.52 Å) and four longer (2.69 Å) Pd–As bond lengths. Ni is bonded in a 4-coordinate geometry to seven Pd and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.43 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to five Pd and four equivalent Ni atoms. In the second As site, As is bonded in a 2-coordinate geometry to seven Pd and two equivalent Ni 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: 1722466
• Report Number(s): mp-1220078
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ni-Pd
Ni2As3Pd4
crystal structure