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DOE OSTI2020

Materials Data on BaEu3 by Materials Project

BaEu3 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 Eu atoms. There are eight shorter (3.98 Å) and six longer (4.60 Å) Ba–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.98 Å. In the second Eu site, Eu is bonded in a 8-coordinate geometry to six equivalent Ba and eight equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaEu3 by Materials Project

BaEu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Eu atoms to form BaEu12 cuboctahedra that share corners with twelve equivalent BaEu12 cuboctahedra, edges with twenty-four equivalent EuBa4Eu8 cuboctahedra, faces with six equivalent BaEu12 cuboctahedra, and faces with twelve equivalent EuBa4Eu8 cuboctahedra. All Ba–Eu bond lengths are 4.19 Å. Eu is bonded to four equivalent Ba and eight equivalent Eu atoms to form EuBa4Eu8 cuboctahedra that share corners with twelve equivalent EuBa4Eu8 cuboctahedra, edges with eight equivalent BaEu12 cuboctahedra, edges with sixteen equivalent EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with fourteen equivalent EuBa4Eu8 cuboctahedra. All Eu–Eu bond lengths are 4.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Eu by Materials Project

Ba3Eu is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Eu atoms. All Ba–Ba bond lengths are 4.26 Å. All Ba–Eu bond lengths are 4.26 Å. In the second Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Eu is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaEu3 by Materials Project

BaEu3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Eu atoms to form BaEu12 cuboctahedra that share corners with four equivalent BaEu12 cuboctahedra, corners with eight equivalent EuBa4Eu8 cuboctahedra, edges with eight equivalent BaEu12 cuboctahedra, edges with sixteen equivalent EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with fourteen EuBa4Eu8 cuboctahedra. There are four shorter (4.06 Å) and eight longer (4.13 Å) Ba–Eu bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Ba and eight Eu atoms to form EuBa4Eu8 cuboctahedra that share corners with twelve equivalent EuBa4Eu8 cuboctahedra, edges with eight equivalent BaEu12 cuboctahedra, edges with sixteen EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with fourteen EuBa4Eu8 cuboctahedra. There are four shorter (4.06 Å) and four longer (4.13 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Ba and eight equivalent Eu atoms to form distorted EuBa4Eu8 cuboctahedra that share corners with four equivalent EuBa4Eu8 cuboctahedra, corners with eight equivalent BaEu12 cuboctahedra, edges with twenty-four EuBa4Eu8 cuboctahedra, faces with six equivalent BaEu12 cuboctahedra, and faces with twelve EuBa4Eu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaEu3 by Materials Project

BaEu3 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 Eu atoms to form BaEu12 cuboctahedra that share corners with six equivalent BaEu12 cuboctahedra, corners with twelve EuBa4Eu8 cuboctahedra, edges with eighteen EuBa4Eu8 cuboctahedra, faces with eight equivalent BaEu12 cuboctahedra, and faces with twelve EuBa4Eu8 cuboctahedra. There are six shorter (4.11 Å) and six longer (4.12 Å) Ba–Eu bond lengths. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Ba and eight Eu atoms to form distorted EuBa4Eu8 cuboctahedra that share corners with four equivalent BaEu12 cuboctahedra, corners with fourteen equivalent EuBa4Eu8 cuboctahedra, edges with six equivalent BaEu12 cuboctahedra, edges with twelve EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with sixteen EuBa4Eu8 cuboctahedra. There are six shorter (4.07 Å) and two longer (4.18 Å) Eu–Eu bond lengths. In the second Eu site, Eu is bonded to four equivalent Ba and eight Eu atoms to form distorted EuBa4Eu8 cuboctahedra that share corners with four equivalent BaEu12 cuboctahedra, corners with fourteen EuBa4Eu8 cuboctahedra, edges with six equivalent BaEu12 cuboctahedra, edges with twelve EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with sixteen EuBa4Eu8 cuboctahedra. There are one shorter (4.07 Å) and one longer (4.18 Å) Eu–Eu bond lengths. In the third Eu site, Eu is bonded to four equivalent Ba and eight Eu atoms to form distorted EuBa4Eu8 cuboctahedra that share corners with four equivalent BaEu12 cuboctahedra, corners with fourteen EuBa4Eu8 cuboctahedra, edges with six equivalent BaEu12 cuboctahedra, edges with twelve EuBa4Eu8 cuboctahedra, faces with four equivalent BaEu12 cuboctahedra, and faces with sixteen EuBa4Eu8 cuboctahedra.

36 MATERIALS SCIENCE↗