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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce3Sn3Ge2 by Materials Project

Ce3Sn3Ge2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to six Sn and three equivalent Ge atoms. There are three shorter (3.20 Å) and three longer (3.32 Å) Ce–Sn bond lengths. All Ce–Ge bond lengths are 3.46 Å. In the second Ce site, Ce is bonded to six equivalent Sn and six equivalent Ge atoms to form face-sharing CeSn6Ge6 cuboctahedra. All Ce–Sn bond lengths are 3.43 Å. All Ce–Ge bond lengths are 3.30 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ce and three equivalent Ge atoms. All Sn–Ge bond lengths are 2.69 Å. In the second Sn site, Sn is bonded to six equivalent Ce atoms to form edge-sharing SnCe6 octahedra. Ge is bonded in a 9-coordinate geometry to six Ce and three equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce12Sn5Ge3 by Materials Project

Ce12Sn5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Sn and three equivalent Ge atoms to form a mixture of distorted corner and edge-sharing CeSn2Ge3 trigonal bipyramids. Both Ce–Sn bond lengths are 3.24 Å. There are two shorter (3.44 Å) and one longer (3.59 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Sn and two equivalent Ge atoms. There are two shorter (3.08 Å) and two longer (3.85 Å) Ce–Sn bond lengths. Both Ce–Ge bond lengths are 3.06 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to four Sn and two Ge atoms. There are three shorter (3.30 Å) and one longer (3.37 Å) Ce–Sn bond lengths. There are one shorter (3.09 Å) and one longer (3.12 Å) Ce–Ge bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to nine Ce and one Sn atom. The Sn–Sn bond length is 2.98 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Ce atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗