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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr3Sb4Au3 by Materials Project

Pr3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Pr–Au bond lengths are 3.11 Å. There are four shorter (3.47 Å) and four longer (3.56 Å) Pr–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.86 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Pr3+ and three equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSb2Au by Materials Project

PrAuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.26 Å) and four longer (3.39 Å) Pr–Sb bond lengths. Au3+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing AuSb4 tetrahedra. All Au–Sb bond lengths are 2.89 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ 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 Pr3+ and four equivalent Au3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2SbAu3 by Materials Project

Pr2Au3Sb is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to ten Au1- and two equivalent Sb3- atoms to form a mixture of edge and face-sharing PrSb2Au10 cuboctahedra. There are a spread of Pr–Au bond distances ranging from 3.28–3.34 Å. Both Pr–Sb bond lengths are 3.49 Å. In the second Pr3+ site, Pr3+ is bonded to eight Au1- and four equivalent Sb3- atoms to form a mixture of edge and face-sharing PrSb4Au8 cuboctahedra. There are a spread of Pr–Au bond distances ranging from 3.29–3.53 Å. All Pr–Sb bond lengths are 3.36 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+ and three Au1- atoms. There are two shorter (2.75 Å) and one longer (2.77 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+, one Au1-, and two equivalent Sb3- atoms. Both Au–Sb bond lengths are 2.79 Å. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+, 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 Pr3+ and three Au1- atoms.

36 MATERIALS SCIENCE↗