Materials Data on BaMg6Mo by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1731235· OSTI ID:1731235

BaMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Mo2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with four equivalent MgBa2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.39–3.52 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Mo atoms to form MgBa2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgBa2Mg8Mo2 cuboctahedra, edges with four equivalent BaMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgBa2Mg8Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.25 Å. There are one shorter (3.37 Å) and one longer (3.40 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Mo atoms. Both Mg–Mg bond lengths are 2.85 Å. Both Mg–Mo bond lengths are 2.94 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.95 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent BaMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent BaMg12 cuboctahedra, and faces with four equivalent MgBa2Mg8Mo2 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: 1731235
• Report Number(s): mp-1016639
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Mg-Mo
BaMg6Mo
crystal structure