Materials Data on Mg2Cd by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1757723· OSTI ID:1757723

Mg2Cd crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent Cd atoms to form distorted MgMg6Cd6 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven equivalent CdMg8Cd4 cuboctahedra, edges with eleven MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg6Cd6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å. All Mg–Cd bond lengths are 3.13 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with seven MgMg6Cd6 cuboctahedra, edges with eleven equivalent CdMg8Cd4 cuboctahedra, faces with four equivalent CdMg8Cd4 cuboctahedra, and faces with sixteen MgMg6Cd6 cuboctahedra. There are four shorter (3.15 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.11 Å. Cd is bonded to eight Mg and four equivalent Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent CdMg8Cd4 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eighteen MgMg6Cd6 cuboctahedra, faces with ten MgMg6Cd6 cuboctahedra, and faces with ten equivalent CdMg8Cd4 cuboctahedra. There are two shorter (3.13 Å) and two longer (3.21 Å) Cd–Cd bond lengths.

• 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: 1757723
• Report Number(s): mp-1094936
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Mg
Mg2Cd
crystal structure