Materials Data on BaCe by Materials Project

Abstract

BaCe1 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to six equivalent Ba and six equivalent Ce atoms to form BaBa6Ce6 cuboctahedra that share corners with eighteen equivalent BaBa6Ce6 cuboctahedra, edges with six equivalent BaBa6Ce6 cuboctahedra, edges with twelve equivalent CeBa6Ce6 cuboctahedra, faces with eight equivalent BaBa6Ce6 cuboctahedra, and faces with twelve equivalent CeBa6Ce6 cuboctahedra. There are two shorter (3.91 Å) and four longer (3.93 Å) Ba–Ba bond lengths. All Ba–Ce bond lengths are 4.01 Å. Ce is bonded to six equivalent Ba and six equivalent Ce atoms to form CeBa6Ce6 cuboctahedra that share corners with eighteen equivalent CeBa6Ce6 cuboctahedra, edges with six equivalent CeBa6Ce6 cuboctahedra, edges with twelve equivalent BaBa6Ce6 cuboctahedra, faces with eight equivalent CeBa6Ce6 cuboctahedra, and faces with twelve equivalent BaBa6Ce6 cuboctahedra. There are two shorter (3.91 Å) and four longer (3.93 Å) Ce–Ce bond lengths.