Materials Data on MgCd by Materials Project

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

DOI:https://doi.org/10.17188/1696399· OSTI ID:1696399

MgCd crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Cd atoms to form distorted MgMg9Cd3 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with six equivalent CdMg3Cd9 cuboctahedra, edges with twelve MgMg9Cd3 cuboctahedra, faces with seven CdCd12 cuboctahedra, and faces with thirteen MgMg9Cd3 cuboctahedra. There are six shorter (3.12 Å) and three longer (3.25 Å) Mg–Mg bond lengths. All Mg–Cd bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with eighteen MgMg9Cd3 cuboctahedra, faces with two equivalent CdMg3Cd9 cuboctahedra, and faces with eighteen MgMg9Cd3 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form CdCd12 cuboctahedra that share corners with six equivalent CdCd12 cuboctahedra, corners with twelve equivalent MgMg9Cd3 cuboctahedra, edges with eighteen CdCd12 cuboctahedra, faces with two equivalent MgMg9Cd3 cuboctahedra, and faces with eighteen CdCd12 cuboctahedra. There are six shorter (3.12 Å) and six longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to three equivalent Mg and nine Cd atoms to form distorted CdMg3Cd9 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CdMg3Cd9 cuboctahedra, edges with six equivalent MgMg9Cd3 cuboctahedra, edges with twelve CdCd12 cuboctahedra, faces with seven MgMg9Cd3 cuboctahedra, and faces with thirteen CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.12 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: 1696399
• Report Number(s): mp-1039443
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Mg
MgCd
crystal structure