Materials Data on BaLa3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1685189· OSTI ID:1685189

BaLa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba is bonded to twelve La atoms to form BaLa12 cuboctahedra that share corners with six equivalent BaLa12 cuboctahedra, corners with twelve LaBa4La8 cuboctahedra, edges with eighteen LaBa4La8 cuboctahedra, faces with eight equivalent BaLa12 cuboctahedra, and faces with twelve LaBa4La8 cuboctahedra. There are a spread of Ba–La bond distances ranging from 3.93–3.97 Å. There are five inequivalent La sites. In the first La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the second La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. All La–La bond lengths are 3.76 Å. In the third La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are a spread of La–La bond distances ranging from 3.72–4.22 Å. In the fourth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 cuboctahedra. There are one shorter (3.72 Å) and one longer (4.22 Å) La–La bond lengths. In the fifth La site, La is bonded to four equivalent Ba and eight La atoms to form distorted LaBa4La8 cuboctahedra that share corners with four equivalent BaLa12 cuboctahedra, corners with fourteen LaBa4La8 cuboctahedra, edges with six equivalent BaLa12 cuboctahedra, edges with twelve LaBa4La8 cuboctahedra, faces with four equivalent BaLa12 cuboctahedra, and faces with sixteen LaBa4La8 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: 1685189
• Report Number(s): mp-1183383
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-La
BaLa3
crystal structure