Materials Data on Cd3Ge by Materials Project

Dataset · Fri Jul 24 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1662612· OSTI ID:1662612

Cd3Ge is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent Ge atoms to form CdCd8Ge4 cuboctahedra that share corners with twelve equivalent CdCd8Ge4 cuboctahedra, edges with eight equivalent GeCd12 cuboctahedra, edges with sixteen CdCd8Ge4 cuboctahedra, faces with four equivalent GeCd12 cuboctahedra, and faces with fourteen CdCd8Ge4 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.18 Å) Cd–Cd bond lengths. All Cd–Ge bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent Ge atoms to form distorted CdCd8Ge4 cuboctahedra that share corners with four equivalent CdCd8Ge4 cuboctahedra, corners with eight equivalent GeCd12 cuboctahedra, edges with twenty-four CdCd8Ge4 cuboctahedra, faces with six equivalent GeCd12 cuboctahedra, and faces with twelve CdCd8Ge4 cuboctahedra. All Cd–Ge bond lengths are 3.13 Å. Ge is bonded to twelve Cd atoms to form GeCd12 cuboctahedra that share corners with four equivalent GeCd12 cuboctahedra, corners with eight equivalent CdCd8Ge4 cuboctahedra, edges with eight equivalent GeCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ge4 cuboctahedra, faces with four equivalent GeCd12 cuboctahedra, and faces with fourteen CdCd8Ge4 cuboctahedra.

• 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: 1662612
• Report Number(s): mp-1183644
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Ge
Cd3Ge
crystal structure