Materials Data on LiMg14Bi by Materials Project

Dataset · Fri May 12 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1652439· OSTI ID:1652439

LiMg14Bi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Bi atoms to form LiMg10Bi2 cuboctahedra that share corners with six equivalent LiMg10Bi2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent BiLi2Mg10 cuboctahedra, edges with sixteen MgLiMg10Bi cuboctahedra, faces with two equivalent BiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.20–3.23 Å. Both Li–Bi bond lengths are 3.16 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 BiLi2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgLiMg10Bi cuboctahedra, faces with two equivalent LiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.22 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiMg10Bi2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgLiMg10Bi cuboctahedra, faces with two equivalent BiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.21 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Bi atoms to form distorted MgLi2Mg8Bi2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LiMg10Bi2 cuboctahedra, edges with two equivalent BiLi2Mg10 cuboctahedra, edges with fourteen MgLi2Mg8Bi2 cuboctahedra, faces with two equivalent LiMg10Bi2 cuboctahedra, faces with two equivalent BiLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Mg8Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.25 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiMg10Bi2 cuboctahedra, corners with four equivalent BiLi2Mg10 cuboctahedra, corners with ten MgLi2Mg8Bi2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.19 Å. In the fifth Mg site, Mg is bonded to one Li, ten Mg, and one Bi atom to form distorted MgLiMg10Bi cuboctahedra that share corners with eighteen MgLiMg10Bi cuboctahedra, edges with two equivalent LiMg10Bi2 cuboctahedra, edges with two equivalent BiLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one LiMg10Bi2 cuboctahedra, a faceface with one BiLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. The Mg–Bi bond length is 3.25 Å. In the sixth Mg site, Mg is bonded to one Li and eleven Mg atoms to form MgLiMg11 cuboctahedra that share corners with eighteen MgLiMg10Bi cuboctahedra, edges with two equivalent LiMg10Bi2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one LiMg10Bi2 cuboctahedra, faces with three equivalent BiLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Bi atom to form distorted MgMg11Bi cuboctahedra that share corners with eighteen MgLiMg10Bi cuboctahedra, edges with two equivalent BiLi2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one BiLi2Mg10 cuboctahedra, faces with three equivalent LiMg10Bi2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Bi bond length is 3.27 Å. Bi is bonded to two equivalent Li and ten Mg atoms to form BiLi2Mg10 cuboctahedra that share corners with six equivalent BiLi2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent LiMg10Bi2 cuboctahedra, edges with sixteen MgLiMg10Bi cuboctahedra, faces with two equivalent LiMg10Bi2 cuboctahedra, and faces with eighteen MgMg12 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: 1652439
• Report Number(s): mp-1026768
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Li-Mg
LiMg14Bi
crystal structure