Materials Data on SrGd3 by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1665536· OSTI ID:1665536

SrGd3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Gd atoms to form SrGd12 cuboctahedra that share corners with four equivalent SrGd12 cuboctahedra, corners with eight equivalent GdSr4Gd8 cuboctahedra, edges with eight equivalent SrGd12 cuboctahedra, edges with sixteen equivalent GdSr4Gd8 cuboctahedra, faces with four equivalent SrGd12 cuboctahedra, and faces with fourteen GdSr4Gd8 cuboctahedra. There are four shorter (3.71 Å) and eight longer (3.73 Å) Sr–Gd bond lengths. There are two inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Sr and eight Gd atoms to form GdSr4Gd8 cuboctahedra that share corners with twelve equivalent GdSr4Gd8 cuboctahedra, edges with eight equivalent SrGd12 cuboctahedra, edges with sixteen GdSr4Gd8 cuboctahedra, faces with four equivalent SrGd12 cuboctahedra, and faces with fourteen GdSr4Gd8 cuboctahedra. There are four shorter (3.71 Å) and four longer (3.73 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to four equivalent Sr and eight equivalent Gd atoms to form GdSr4Gd8 cuboctahedra that share corners with four equivalent GdSr4Gd8 cuboctahedra, corners with eight equivalent SrGd12 cuboctahedra, edges with twenty-four GdSr4Gd8 cuboctahedra, faces with six equivalent SrGd12 cuboctahedra, and faces with twelve GdSr4Gd8 cuboctahedra.

• 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: 1665536
• Report Number(s): mp-1187239
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Gd-Sr
SrGd3
crystal structure