Materials Data on YMgAlGe2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1720860· OSTI ID:1720860

YAlMgGe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with six equivalent YGe6 octahedra, corners with six equivalent MgGe4 tetrahedra, edges with three equivalent YGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–56°. There are three shorter (2.61 Å) and one longer (2.74 Å) Mg–Ge bond lengths. Y is bonded to six Ge atoms to form YGe6 octahedra that share corners with six equivalent MgGe4 tetrahedra, corners with six equivalent AlGe4 tetrahedra, edges with six equivalent YGe6 octahedra, edges with three equivalent MgGe4 tetrahedra, and edges with three equivalent AlGe4 tetrahedra. There are three shorter (2.98 Å) and three longer (3.01 Å) Y–Ge bond lengths. Al is bonded to four Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent YGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent YGe6 octahedra, and edges with three equivalent MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are three shorter (2.64 Å) and one longer (2.65 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Mg, three equivalent Y, and one Al atom to form distorted GeY3Mg3Al pentagonal bipyramids that share corners with three equivalent GeY3MgAl3 pentagonal bipyramids and edges with twelve GeY3Mg3Al pentagonal bipyramids. In the second Ge site, Ge is bonded to one Mg, three equivalent Y, and three equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeY3MgAl3 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: 1720860
• Report Number(s): mp-1215910
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Ge-Mg-Y
YMgAlGe2
crystal structure