Materials Data on Mg2Cd by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1665130· OSTI ID:1665130

Mg2Cd crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with eight MgMg7Cd5 cuboctahedra, edges with ten CdMg8Cd4 cuboctahedra, faces with seven CdMg8Cd4 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. There are one shorter (3.07 Å) and two longer (3.08 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Cd atoms to form distorted MgMg7Cd5 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with eight CdMg8Cd4 cuboctahedra, edges with ten MgMg9Cd3 cuboctahedra, faces with eight CdMg8Cd4 cuboctahedra, and faces with twelve MgMg9Cd3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.23 Å. There are a spread of Mg–Cd bond distances ranging from 3.09–3.14 Å. In the third Mg site, Mg is bonded to eight Mg and four Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with eighteen MgMg9Cd3 cuboctahedra, edges with six CdMg8Cd4 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with nine CdMg8Cd4 cuboctahedra, and faces with eleven MgMg9Cd3 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Cd bond distances ranging from 3.06–3.13 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Cd atoms to form distorted MgMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with six CdMg8Cd4 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with six CdMg8Cd4 cuboctahedra, and faces with fourteen MgMg9Cd3 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with three equivalent CdMg8Cd4 cuboctahedra, edges with fifteen MgMg9Cd3 cuboctahedra, faces with five CdMg8Cd4 cuboctahedra, and faces with fifteen MgMg9Cd3 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to eight Mg and four Cd atoms to form distorted CdMg8Cd4 cuboctahedra that share corners with six equivalent MgMg8Cd4 cuboctahedra, corners with twelve CdMg8Cd4 cuboctahedra, edges with three equivalent CdMg8Cd4 cuboctahedra, edges with fifteen MgMg9Cd3 cuboctahedra, faces with five CdMg8Cd4 cuboctahedra, and faces with fifteen MgMg9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.23 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: 1665130
• Report Number(s): mp-1094911
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Mg
Mg2Cd
crystal structure