Materials Data on CeCoSi3 by Materials Project

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

DOI:https://doi.org/10.17188/1713397· OSTI ID:1713397

CeCoSi3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce3+ is bonded to twelve Si+1.33- atoms to form CeSi12 cuboctahedra that share corners with eight equivalent CeSi12 cuboctahedra, corners with eight equivalent SiCe4Co4Si4 cuboctahedra, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent SiCe4Co4Si4 cuboctahedra, edges with eight equivalent CoSi8 tetrahedra, faces with four equivalent CeSi12 cuboctahedra, and faces with four equivalent CoSi8 tetrahedra. There are eight shorter (3.05 Å) and four longer (3.19 Å) Ce–Si bond lengths. Co1+ is bonded to eight Si+1.33- atoms to form distorted CoSi8 tetrahedra that share corners with four equivalent CoSi8 tetrahedra, edges with four equivalent SiCe4Co4Si4 cuboctahedra, edges with eight equivalent CeSi12 cuboctahedra, faces with four equivalent CeSi12 cuboctahedra, and faces with four equivalent CoSi8 tetrahedra. There are four shorter (2.37 Å) and four longer (2.80 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Ce3+, two equivalent Co1+, and three Si+1.33- atoms. There are two shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded to four equivalent Ce3+, four equivalent Co1+, and four equivalent Si+1.33- atoms to form distorted SiCe4Co4Si4 cuboctahedra that share corners with eight equivalent CeSi12 cuboctahedra, corners with twelve equivalent SiCe4Co4Si4 cuboctahedra, edges with four equivalent CeSi12 cuboctahedra, edges with four equivalent CoSi8 tetrahedra, and faces with four equivalent SiCe4Co4Si4 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: 1713397
• Report Number(s): mp-1226614
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Co-Si
CeCoSi3
crystal structure