Materials Data on BaMg14Ni by Materials Project

Dataset · Thu May 18 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1651433· OSTI ID:1651433

BaMg14Ni crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ni atoms to form distorted BaMg10Ni2 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent BaMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.31–3.41 Å. Both Ba–Ni bond lengths are 3.14 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent BaMg10Ni2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.42 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent BaMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.35 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Ba, four Mg, and one Ni atom. There are two shorter (3.13 Å) and two longer (3.44 Å) Mg–Mg bond lengths. The Mg–Ni bond length is 2.82 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.16 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Ba, ten Mg, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.47 Å. The Mg–Ni bond length is 3.21 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ni atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Ni bond length is 3.00 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Ba and eleven Mg atoms. Ni is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.

• 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: 1651433
• Report Number(s): mp-1028370
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Mg-Ni
BaMg14Ni
crystal structure