Materials Data on Ba3Pm by Materials Project

Abstract

Ba3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to eight equivalent Ba and four equivalent Pm atoms to form distorted BaBa8Pm4 cuboctahedra that share corners with four equivalent PmBa12 cuboctahedra, corners with fourteen equivalent BaBa8Pm4 cuboctahedra, edges with six equivalent PmBa12 cuboctahedra, edges with twelve equivalent BaBa8Pm4 cuboctahedra, faces with four equivalent PmBa12 cuboctahedra, and faces with sixteen equivalent BaBa8Pm4 cuboctahedra. There are a spread of Ba–Ba bond distances ranging from 4.11–4.41 Å. There are two shorter (4.13 Å) and two longer (4.26 Å) Ba–Pm bond lengths. Pm is bonded to twelve equivalent Ba atoms to form PmBa12 cuboctahedra that share corners with six equivalent PmBa12 cuboctahedra, corners with twelve equivalent BaBa8Pm4 cuboctahedra, edges with eighteen equivalent BaBa8Pm4 cuboctahedra, faces with eight equivalent PmBa12 cuboctahedra, and faces with twelve equivalent BaBa8Pm4 cuboctahedra.