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Title: Materials Data on GdNi3 by Materials Project

Abstract

GdNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.18 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.84–3.12 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Gd and six equivalent Ni atoms to form NiGd6Ni6 cuboctahedra that share corners with twelve equivalent NiGd5Ni7 cuboctahedra, edges with six equivalent NiGd6Ni6 cuboctahedra, and faces with eighteen equivalent NiGd5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Ni atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Gd and seven Ni atoms to form distorted NiGd5Ni7 cuboctahedra that share corners with seventeen NiGd6Ni6 cuboctahedra, edges with eight equivalent NiGd5Ni7more » cuboctahedra, and faces with fourteen NiGd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å.« less

Publication Date:
Other Number(s):
mp-1101986
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; GdNi3; Gd-Ni
OSTI Identifier:
1685643
DOI:
https://doi.org/10.17188/1685643

Citation Formats

The Materials Project. Materials Data on GdNi3 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1685643.
The Materials Project. Materials Data on GdNi3 by Materials Project. United States. doi:https://doi.org/10.17188/1685643
The Materials Project. 2018. "Materials Data on GdNi3 by Materials Project". United States. doi:https://doi.org/10.17188/1685643. https://www.osti.gov/servlets/purl/1685643. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1685643,
title = {Materials Data on GdNi3 by Materials Project},
author = {The Materials Project},
abstractNote = {GdNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.85 Å) and twelve longer (3.18 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.84–3.12 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Gd and six equivalent Ni atoms to form NiGd6Ni6 cuboctahedra that share corners with twelve equivalent NiGd5Ni7 cuboctahedra, edges with six equivalent NiGd6Ni6 cuboctahedra, and faces with eighteen equivalent NiGd5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Ni atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to five Gd and seven Ni atoms to form distorted NiGd5Ni7 cuboctahedra that share corners with seventeen NiGd6Ni6 cuboctahedra, edges with eight equivalent NiGd5Ni7 cuboctahedra, and faces with fourteen NiGd6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å.},
doi = {10.17188/1685643},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}