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Title: Materials Data on NaGd3 by Materials Project

Abstract

NaGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Gd atoms to form NaGd12 cuboctahedra that share corners with six equivalent NaGd12 cuboctahedra, corners with twelve GdNa4Gd8 cuboctahedra, edges with eighteen GdNa4Gd8 cuboctahedra, faces with eight equivalent NaGd12 cuboctahedra, and faces with twelve GdNa4Gd8 cuboctahedra. There are six shorter (3.60 Å) and six longer (3.62 Å) Na–Gd bond lengths. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. There are six shorter (3.59 Å) and two longer (3.64 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and facesmore » with sixteen GdNa4Gd8 cuboctahedra. There are five shorter (3.59 Å) and one longer (3.64 Å) Gd–Gd bond lengths. In the third Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. All Gd–Gd bond lengths are 3.59 Å.« less

Publication Date:
Other Number(s):
mp-1186226
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; NaGd3; Gd-Na
OSTI Identifier:
1662238
DOI:
https://doi.org/10.17188/1662238

Citation Formats

The Materials Project. Materials Data on NaGd3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662238.
The Materials Project. Materials Data on NaGd3 by Materials Project. United States. doi:https://doi.org/10.17188/1662238
The Materials Project. 2020. "Materials Data on NaGd3 by Materials Project". United States. doi:https://doi.org/10.17188/1662238. https://www.osti.gov/servlets/purl/1662238. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1662238,
title = {Materials Data on NaGd3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Gd atoms to form NaGd12 cuboctahedra that share corners with six equivalent NaGd12 cuboctahedra, corners with twelve GdNa4Gd8 cuboctahedra, edges with eighteen GdNa4Gd8 cuboctahedra, faces with eight equivalent NaGd12 cuboctahedra, and faces with twelve GdNa4Gd8 cuboctahedra. There are six shorter (3.60 Å) and six longer (3.62 Å) Na–Gd bond lengths. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. There are six shorter (3.59 Å) and two longer (3.64 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. There are five shorter (3.59 Å) and one longer (3.64 Å) Gd–Gd bond lengths. In the third Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. All Gd–Gd bond lengths are 3.59 Å.},
doi = {10.17188/1662238},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}