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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La(AlGe)2 by Materials Project

LaAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La is bonded to six equivalent Ge atoms to form distorted LaGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent LaGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All La–Ge bond lengths are 3.14 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent LaGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent LaGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–53°. All Al–Ge bond lengths are 2.58 Å. Ge is bonded to three equivalent La and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing GeLa3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlGe by Materials Project

LaAlGe crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Al and six equivalent Ge atoms to form a mixture of edge and face-sharing LaAl6Ge6 cuboctahedra. There are two shorter (3.30 Å) and four longer (3.33 Å) La–Al bond lengths. There are two shorter (3.30 Å) and four longer (3.33 Å) La–Ge bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Ge atoms. There are two shorter (3.30 Å) and four longer (3.33 Å) Al–La bond lengths. There are one shorter (2.48 Å) and two longer (2.51 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Al–Ge bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Ge atoms. There are one shorter (2.48 Å) and two longer (2.51 Å) Al–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.30 Å) and four longer (3.33 Å) Ge–La bond lengths. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.30 Å) and four longer (3.33 Å) Ge–La bond lengths. Both Ge–Al bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Al3Ge by Materials Project

La2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to nine Al and three equivalent Ge atoms to form a mixture of edge and face-sharing LaAl9Ge3 cuboctahedra. There are three shorter (3.37 Å) and six longer (3.38 Å) La–Al bond lengths. All La–Ge bond lengths are 3.37 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Al atoms. All Al–Al bond lengths are 2.54 Å. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Ge atoms. All Al–Ge bond lengths are 2.54 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Al atoms. Ge is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Al2Ge by Materials Project

La2Al2Ge crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Ge atoms. Both La–Al bond lengths are 3.26 Å. There are four shorter (3.19 Å) and one longer (3.32 Å) La–Ge bond lengths. In the second La site, La is bonded to ten Al and two equivalent Ge atoms to form a mixture of distorted edge and face-sharing LaAl10Ge2 cuboctahedra. There are a spread of La–Al bond distances ranging from 3.30–3.40 Å. Both La–Ge bond lengths are 3.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to six La, one Al, and two equivalent Ge atoms. The Al–Al bond length is 2.58 Å. Both Al–Ge bond lengths are 2.56 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to six equivalent La and three Al atoms. Both Al–Al bond lengths are 2.63 Å. Ge is bonded in a 2-coordinate geometry to seven La and two equivalent Al atoms.

36 MATERIALS SCIENCE↗