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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce3Sb3Au2 by Materials Project

Ce3Au2Sb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six Sb3- atoms to form a mixture of corner and edge-sharing CeSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.22 Å) and three longer (3.27 Å) Ce–Sb bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sb3- atoms. All Ce–Au bond lengths are 3.08 Å. All Ce–Sb bond lengths are 3.54 Å. Au is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent Sb3- atoms. All Au–Sb bond lengths are 2.81 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Ce3+ and three equivalent Au atoms. In the second Sb3- site, Sb3- is bonded to six equivalent Ce3+ atoms to form edge-sharing SbCe6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSbAu by Materials Project

CeAuSb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent Au1- and six equivalent Sb2- atoms to form a mixture of face and edge-sharing CeSb6Au6 cuboctahedra. All Ce–Au bond lengths are 3.38 Å. All Ce–Sb bond lengths are 3.38 Å. Au1- is bonded in a 3-coordinate geometry to six equivalent Ce3+ and three equivalent Sb2- atoms. All Au–Sb bond lengths are 2.72 Å. Sb2- is bonded in a 3-coordinate geometry to six equivalent Ce3+ and three equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2SbAu3 by Materials Project

Ce2Au3Sb crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to ten Au1- and two equivalent Sb3- atoms to form a mixture of edge and face-sharing CeSb2Au10 cuboctahedra. There are a spread of Ce–Au bond distances ranging from 3.21–3.36 Å. Both Ce–Sb bond lengths are 3.46 Å. In the second Ce3+ site, Ce3+ is bonded to eight Au1- and four equivalent Sb3- atoms to form a mixture of edge and face-sharing CeSb4Au8 cuboctahedra. There are a spread of Ce–Au bond distances ranging from 3.21–3.50 Å. All Ce–Sb bond lengths are 3.38 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 9-coordinate geometry to six Ce3+ and three Au1- atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 2-coordinate geometry to six Ce3+, one Au1-, and two equivalent Sb3- atoms. Both Au–Sb bond lengths are 2.80 Å. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to six Ce3+, two equivalent Au1-, and one Sb3- atom. The Au–Sb bond length is 2.83 Å. Sb3- is bonded in a 3-coordinate geometry to six Ce3+ and three Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSbAu by Materials Project

CeAuSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six equivalent Sb2- atoms to form distorted edge-sharing CeSb6 octahedra. All Ce–Sb bond lengths are 3.27 Å. In the second Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to six equivalent Au1- and six equivalent Sb2- atoms. All Ce–Au bond lengths are 3.09 Å. All Ce–Sb bond lengths are 3.54 Å. Au1- is bonded in a 6-coordinate geometry to three equivalent Ce3+ and three equivalent Sb2- atoms. All Au–Sb bond lengths are 2.82 Å. Sb2- is bonded in a 6-coordinate geometry to six Ce3+ and three equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSb2Au by Materials Project

CeAuSb2 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 (3.24 Å) and four longer (3.33 Å) Ce–Sb bond lengths. Au3+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing AuSb4 tetrahedra. All Au–Sb bond lengths are 2.90 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 3.16 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Au3+ atoms.

36 MATERIALS SCIENCE↗