Materials Data on Mg3Bi by Materials Project

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

DOI:https://doi.org/10.17188/1719933· OSTI ID:1719933

Mg3Bi is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen equivalent MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are one shorter (3.17 Å) and one longer (3.40 Å) Mg–Mg bond lengths. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to eight Mg and four equivalent Bi atoms to form distorted MgMg8Bi4 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgMg8Bi4 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg8Bi4 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg8Bi4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.40 Å. There are two shorter (3.28 Å) and two longer (3.31 Å) Mg–Bi bond lengths. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve equivalent MgMg8Bi4 cuboctahedra, edges with eighteen MgMg8Bi4 cuboctahedra, faces with eight equivalent BiMg12 cuboctahedra, and faces with twelve MgMg8Bi4 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: 1719933
• Report Number(s): mp-1039075
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Mg
Mg3Bi
crystal structure