Materials Data on BaPa3 by Materials Project

Abstract

BaPa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Pa atoms to form BaPa12 cuboctahedra that share corners with four equivalent BaPa12 cuboctahedra, corners with eight equivalent PaBa4Pa8 cuboctahedra, edges with eight equivalent BaPa12 cuboctahedra, edges with sixteen equivalent PaBa4Pa8 cuboctahedra, faces with four equivalent BaPa12 cuboctahedra, and faces with fourteen PaBa4Pa8 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.40 Å) Ba–Pa bond lengths. There are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Ba and eight Pa atoms to form distorted PaBa4Pa8 cuboctahedra that share corners with twelve equivalent PaBa4Pa8 cuboctahedra, edges with eight equivalent BaPa12 cuboctahedra, edges with sixteen PaBa4Pa8 cuboctahedra, faces with four equivalent BaPa12 cuboctahedra, and faces with fourteen PaBa4Pa8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.40 Å) Pa–Pa bond lengths. In the second Pa site, Pa is bonded to four equivalent Ba and eight equivalent Pa atoms to form distorted PaBa4Pa8 cuboctahedra that share corners with four equivalent PaBa4Pa8 cuboctahedra, corners with eight equivalent BaPa12 cuboctahedra, edges with twenty-four PaBa4Pa8 cuboctahedra, faces with six equivalent BaPa12 cuboctahedra, and faces with twelve PaBa4Pa8 cuboctahedra.