Materials Data on BaPm3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1747039· OSTI ID:1747039

BaPm3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded to twelve Pm atoms to form BaPm12 cuboctahedra that share corners with four equivalent BaPm12 cuboctahedra, corners with eight equivalent PmBa4Pm8 cuboctahedra, edges with eight equivalent BaPm12 cuboctahedra, edges with sixteen equivalent PmBa4Pm8 cuboctahedra, faces with four equivalent BaPm12 cuboctahedra, and faces with fourteen PmBa4Pm8 cuboctahedra. There are eight shorter (3.77 Å) and four longer (3.83 Å) Ba–Pm bond lengths. There are two inequivalent Pm sites. In the first Pm site, Pm is bonded to four equivalent Ba and eight Pm atoms to form PmBa4Pm8 cuboctahedra that share corners with twelve equivalent PmBa4Pm8 cuboctahedra, edges with eight equivalent BaPm12 cuboctahedra, edges with sixteen PmBa4Pm8 cuboctahedra, faces with four equivalent BaPm12 cuboctahedra, and faces with fourteen PmBa4Pm8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.83 Å) Pm–Pm bond lengths. In the second Pm site, Pm is bonded to four equivalent Ba and eight equivalent Pm atoms to form PmBa4Pm8 cuboctahedra that share corners with four equivalent PmBa4Pm8 cuboctahedra, corners with eight equivalent BaPm12 cuboctahedra, edges with twenty-four PmBa4Pm8 cuboctahedra, faces with six equivalent BaPm12 cuboctahedra, and faces with twelve PmBa4Pm8 cuboctahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1747039
• Report Number(s): mp-1183326
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Pm
BaPm3
crystal structure