Materials Data on LiCeMg6 by Materials Project

Dataset · Thu Apr 13 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1653697· OSTI ID:1653697

LiMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. There are a spread of Li–Mg bond distances ranging from 3.20–3.30 Å. Both Li–Ce bond lengths are 3.39 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to one Li, seven Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.32 Å. There are one shorter (3.36 Å) and one longer (3.40 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.30–3.46 Å. Both Mg–Ce bond lengths are 3.29 Å. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with ten MgLi2Mg10 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, faces with four MgLi2Mg10 cuboctahedra, and faces with six equivalent CeLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.39 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with ten MgLi2Mg10 cuboctahedra, edges with two equivalent MgLi2Mg10 cuboctahedra, edges with four equivalent CeLi2Mg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with four MgLi2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.30 Å. Ce is bonded to two equivalent Li and ten Mg atoms to form CeLi2Mg10 cuboctahedra that share corners with six equivalent CeLi2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg10 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: 1653697
• Report Number(s): mp-1021656
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Li-Mg
LiCeMg6
crystal structure