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Title: Materials Data on Ni2As3Pd4 by Materials Project

Abstract

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.more » 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.« less

Publication Date:
Other Number(s):
mp-1220078
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ni2As3Pd4; As-Ni-Pd
OSTI Identifier:
1722466
DOI:
https://doi.org/10.17188/1722466

Citation Formats

The Materials Project. Materials Data on Ni2As3Pd4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1722466.
The Materials Project. Materials Data on Ni2As3Pd4 by Materials Project. United States. doi:https://doi.org/10.17188/1722466
The Materials Project. 2019. "Materials Data on Ni2As3Pd4 by Materials Project". United States. doi:https://doi.org/10.17188/1722466. https://www.osti.gov/servlets/purl/1722466. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1722466,
title = {Materials Data on Ni2As3Pd4 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1722466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}