Materials Data on CeMg14Bi by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1666969· OSTI ID:1666969

Mg14CeBi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent BiMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with sixteen MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. Both Mg–Ce bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent BiMg12 cuboctahedra, edges with sixteen MgMg10Bi2 cuboctahedra, faces with two equivalent BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.35 Å. Both Mg–Bi bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg, one Ce, and one Bi atom to form distorted MgCeMg10Bi cuboctahedra that share corners with eighteen MgCeMg10Bi cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent BiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.29 Å. The Mg–Ce bond length is 3.30 Å. The Mg–Bi bond length is 3.30 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Ce, and one Bi atom to form distorted MgCeMg10Bi cuboctahedra that share corners with eighteen MgCeMg10Bi cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent BiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are four shorter (3.28 Å) and two longer (3.30 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.30 Å. The Mg–Bi bond length is 3.30 Å. In the fifth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCeMg10Bi cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent BiMg12 cuboctahedra, and faces with fourteen MgCe2Mg10 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10Bi2 cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with two equivalent BiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve equivalent MgCe2Mg10 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgMg10Bi2 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: 1666969
• Report Number(s): mp-1099098
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Ce-Mg
CeMg14Bi
crystal structure