Materials Data on Mg2Cd by Materials Project

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

DOI:https://doi.org/10.17188/1679479· OSTI ID:1679479

Mg2Cd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two CdMg6Cd6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.22 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent CdMg6Cd6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Cd bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Cd atoms to form MgMg6Cd6 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with six equivalent MgMg6Cd6 cuboctahedra, edges with twelve CdMg6Cd6 cuboctahedra, faces with eight MgMg9Cd3 cuboctahedra, and faces with twelve CdMg6Cd6 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. All Mg–Cd bond lengths are 3.17 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdMg6Cd6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded to six Mg and six equivalent Cd atoms to form CdMg6Cd6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve CdMg6Cd6 cuboctahedra, edges with six equivalent CdMg6Cd6 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdMg6Cd6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Cd–Mg bond lengths are 3.17 Å. All Cd–Cd bond lengths are 3.15 Å.

• 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: 1679479
• Report Number(s): mp-1039026
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Mg
Mg2Cd
crystal structure