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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmYB12 by Materials Project

SmYB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All Sm–B bond lengths are 3.02 Å. Y3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Y–B bond lengths are 3.02 Å. There are three inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Y3+, and five B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Y3+ and five B+0.50- atoms. The B–B bond length is 1.63 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Sm3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Sm by Materials Project

Yb3Sm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to eight equivalent Yb and four equivalent Sm atoms to form YbYb8Sm4 cuboctahedra that share corners with four equivalent SmYb12 cuboctahedra, corners with fourteen equivalent YbYb8Sm4 cuboctahedra, edges with six equivalent SmYb12 cuboctahedra, edges with twelve equivalent YbYb8Sm4 cuboctahedra, faces with four equivalent SmYb12 cuboctahedra, and faces with sixteen equivalent YbYb8Sm4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.71–3.87 Å. There are two shorter (3.73 Å) and two longer (3.79 Å) Yb–Sm bond lengths. Sm is bonded to twelve equivalent Yb atoms to form SmYb12 cuboctahedra that share corners with six equivalent SmYb12 cuboctahedra, corners with twelve equivalent YbYb8Sm4 cuboctahedra, edges with eighteen equivalent YbYb8Sm4 cuboctahedra, faces with eight equivalent SmYb12 cuboctahedra, and faces with twelve equivalent YbYb8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗