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DOE OSTI2020

Materials Data on YbYAl6 by Materials Project

YbYAl6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Al atoms to form YbAl12 cuboctahedra that share corners with six equivalent YbAl12 cuboctahedra, corners with twelve equivalent AlYb2Y2Al8 cuboctahedra, edges with six equivalent AlYb2Y2Al8 cuboctahedra, faces with two equivalent YbAl12 cuboctahedra, faces with six equivalent YAl12 cuboctahedra, and faces with six equivalent AlYb2Y2Al8 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.07 Å) Yb–Al bond lengths. Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with twelve equivalent YAl12 cuboctahedra, edges with twelve equivalent AlYb2Y2Al8 cuboctahedra, faces with six equivalent YbAl12 cuboctahedra, and faces with six equivalent AlYb2Y2Al8 cuboctahedra. There are six shorter (3.00 Å) and six longer (3.04 Å) Y–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Yb, two equivalent Y, and eight Al atoms to form distorted AlYb2Y2Al8 cuboctahedra that share corners with four equivalent YbAl12 cuboctahedra, corners with fourteen equivalent AlYb2Y2Al8 cuboctahedra, edges with two equivalent YbAl12 cuboctahedra, edges with four equivalent YAl12 cuboctahedra, edges with four equivalent AlYb2Y2Al8 cuboctahedra, faces with two equivalent YbAl12 cuboctahedra, faces with two equivalent YAl12 cuboctahedra, and faces with six equivalent AlYb2Y2Al8 cuboctahedra. There are four shorter (2.97 Å) and four longer (3.04 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Y, and six Al atoms. Both Al–Al bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YbYAl6(BO3)8 by Materials Project

YbYAl6(BO3)8 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Yb–O bond lengths are 2.37 Å. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.35 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent YbO6 pentagonal pyramids and edges with two equivalent AlO6 octahedra. There is two shorter (1.86 Å) and four longer (1.95 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is two shorter (1.88 Å) and four longer (1.94 Å) Al–O bond length. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗