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DOE OSTI2020

Materials Data on Ce(FeSb3)4 by Materials Project

CeFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent Sb+1.25- atoms to form CeSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ce–Sb bond lengths are 3.40 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent CeSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.54 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CeFeSb2 by Materials Project

CeFeSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.20 Å) and four longer (3.36 Å) Ce–Sb bond lengths. Fe3+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing FeSb4 tetrahedra. All Fe–Sb bond lengths are 2.56 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.07 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗