Materials Data on Mg2Cd by Materials Project
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 CdMg10Cd2 cuboctahedra, corners with twelve MgMg8Cd4 cuboctahedra, edges with seven equivalent CdMg10Cd2 cuboctahedra, edges with eleven equivalent MgMg8Cd4 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg6Cd6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. All Mg–Cd bond lengths are 3.14 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with three equivalent CdMg10Cd2 cuboctahedra, edges with fifteen MgMg6Cd6 cuboctahedra, faces with eight equivalent CdMg10Cd2 cuboctahedra, and faces with twelve MgMg6Cd6 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.21 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.11 Å. Cd is bonded to ten Mg and two equivalent Cd atoms to form distorted CdMg10Cd2 cuboctahedra that share corners with six equivalent CdMg10Cd2 cuboctahedra, corners with twelve MgMg6Cd6 cuboctahedra, edges with eight equivalent CdMg10Cd2 cuboctahedra, edges with ten MgMg6Cd6 cuboctahedra, faces with six equivalent CdMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd4 cuboctahedra. Both Cd–Cd bond lengths are 3.21 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:
- 1750751
- Report Number(s):
- mp-1094909
- Country of Publication:
- United States
- Language:
- English
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