Materials Data on MgCd3 by Materials Project

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

DOI:https://doi.org/10.17188/1743116· OSTI ID:1743116

MgCd3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Cd atoms to form MgCd12 cuboctahedra that share corners with four equivalent MgCd12 cuboctahedra, corners with eight equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen equivalent CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.22 Å) Mg–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Mg and eight equivalent Cd atoms to form CdMg4Cd8 cuboctahedra that share corners with four equivalent CdMg4Cd8 cuboctahedra, corners with eight equivalent MgCd12 cuboctahedra, edges with twenty-four CdMg4Cd8 cuboctahedra, faces with six equivalent MgCd12 cuboctahedra, and faces with twelve CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.12 Å. In the second Cd site, Cd is bonded to four equivalent Mg and eight Cd atoms to form distorted CdMg4Cd8 cuboctahedra that share corners with twelve equivalent CdMg4Cd8 cuboctahedra, edges with eight equivalent MgCd12 cuboctahedra, edges with sixteen CdMg4Cd8 cuboctahedra, faces with four equivalent MgCd12 cuboctahedra, and faces with fourteen CdMg4Cd8 cuboctahedra. All Cd–Cd bond lengths are 3.22 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: 1743116
• Report Number(s): mp-1094771
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Mg
MgCd3
crystal structure