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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaYb3 by Materials Project

BaYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. There are eight shorter (3.87 Å) and six longer (4.47 Å) Ba–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.87 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent Ba and eight equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYb3 by Materials Project

BaYb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Yb atoms to form BaYb12 cuboctahedra that share corners with six equivalent BaYb12 cuboctahedra, corners with twelve equivalent YbBa4Yb8 cuboctahedra, edges with eighteen equivalent YbBa4Yb8 cuboctahedra, faces with eight equivalent BaYb12 cuboctahedra, and faces with twelve equivalent YbBa4Yb8 cuboctahedra. There are six shorter (4.01 Å) and six longer (4.08 Å) Ba–Yb bond lengths. Yb is bonded to four equivalent Ba and eight equivalent Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with four equivalent BaYb12 cuboctahedra, corners with fourteen equivalent YbBa4Yb8 cuboctahedra, edges with six equivalent BaYb12 cuboctahedra, edges with twelve equivalent YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with sixteen equivalent YbBa4Yb8 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.95–4.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYb3 by Materials Project

BaYb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Yb atoms to form BaYb12 cuboctahedra that share corners with twelve equivalent BaYb12 cuboctahedra, edges with twenty-four equivalent YbBa4Yb8 cuboctahedra, faces with six equivalent BaYb12 cuboctahedra, and faces with twelve equivalent YbBa4Yb8 cuboctahedra. All Ba–Yb bond lengths are 4.03 Å. Yb is bonded to four equivalent Ba and eight equivalent Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with twelve equivalent YbBa4Yb8 cuboctahedra, edges with eight equivalent BaYb12 cuboctahedra, edges with sixteen equivalent YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with fourteen equivalent YbBa4Yb8 cuboctahedra. All Yb–Yb bond lengths are 4.03 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYb3 by Materials Project

BaYb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Yb atoms to form BaYb12 cuboctahedra that share corners with four equivalent BaYb12 cuboctahedra, corners with eight equivalent YbBa4Yb8 cuboctahedra, edges with eight equivalent BaYb12 cuboctahedra, edges with sixteen equivalent YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with fourteen YbBa4Yb8 cuboctahedra. There are four shorter (4.03 Å) and eight longer (4.08 Å) Ba–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Ba and eight Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with twelve equivalent YbBa4Yb8 cuboctahedra, edges with eight equivalent BaYb12 cuboctahedra, edges with sixteen YbBa4Yb8 cuboctahedra, faces with four equivalent BaYb12 cuboctahedra, and faces with fourteen YbBa4Yb8 cuboctahedra. There are four shorter (4.03 Å) and four longer (4.08 Å) Yb–Yb bond lengths. In the second Yb site, Yb is bonded to four equivalent Ba and eight equivalent Yb atoms to form YbBa4Yb8 cuboctahedra that share corners with four equivalent YbBa4Yb8 cuboctahedra, corners with eight equivalent BaYb12 cuboctahedra, edges with twenty-four YbBa4Yb8 cuboctahedra, faces with six equivalent BaYb12 cuboctahedra, and faces with twelve YbBa4Yb8 cuboctahedra.

36 MATERIALS SCIENCE↗