Materials Data on CeMg14W by Materials Project

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

DOI:https://doi.org/10.17188/1652710· OSTI ID:1652710

Mg14CeW crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.31 Å. Both Mg–Ce bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent W atoms to form distorted MgMg10W2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent WMg12 cuboctahedra, edges with eight MgMg10W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.23 Å. Both Mg–W bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to six Mg, one Ce, and one W atom. Both Mg–Mg bond lengths are 3.19 Å. The Mg–Ce bond length is 3.27 Å. The Mg–W bond length is 2.94 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgCe2Mg10 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent WMg12 cuboctahedra, and faces with eight 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 MgMg10W2 cuboctahedra, edges with six equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with six equivalent WMg12 cuboctahedra, corners with twelve equivalent MgCe2Mg10 cuboctahedra, edges with six equivalent MgMg10W2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with twelve MgMg10W2 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: 1652710
• Report Number(s): mp-1026785
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Mg-W
CeMg14W
crystal structure