Materials Data on NaGd3 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1662238· OSTI ID:1662238

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.

• 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: 1662238
• Report Number(s): mp-1186226
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-Na
NaGd3
crystal structure