Materials Data on GdAlZnGe2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1698783· OSTI ID:1698783

GdZnAlGe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Gd is bonded to six Ge atoms to form GdGe6 octahedra that share corners with six equivalent ZnGe4 tetrahedra, corners with six equivalent AlGe4 tetrahedra, edges with six equivalent GdGe6 octahedra, edges with three equivalent ZnGe4 tetrahedra, and edges with three equivalent AlGe4 tetrahedra. There are three shorter (2.96 Å) and three longer (3.01 Å) Gd–Ge bond lengths. Zn is bonded to four Ge atoms to form distorted ZnGe4 tetrahedra that share corners with six equivalent GdGe6 octahedra, corners with six equivalent ZnGe4 tetrahedra, edges with three equivalent GdGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are three shorter (2.53 Å) and one longer (2.73 Å) Zn–Ge bond lengths. Al is bonded to four Ge atoms to form AlGe4 tetrahedra that share corners with six equivalent GdGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent GdGe6 octahedra, and edges with three equivalent ZnGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are one shorter (2.57 Å) and three longer (2.58 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Gd, one Zn, and three equivalent Al atoms to form distorted GeGd3Al3Zn pentagonal bipyramids that share corners with three equivalent GeGd3AlZn3 pentagonal bipyramids and edges with twelve GeGd3Al3Zn pentagonal bipyramids. In the second Ge site, Ge is bonded to three equivalent Gd, three equivalent Zn, and one Al atom to form a mixture of distorted edge and corner-sharing GeGd3AlZn3 pentagonal bipyramids.

• 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: 1698783
• Report Number(s): mp-1224639
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Gd-Ge-Zn
GdAlZnGe2
crystal structure