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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sm3AuO6 by Materials Project

Sm3AuO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.63 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.37 Å) and two longer (2.38 Å) Sm–O bond lengths. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.05 Å) Au–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm3+ and one Au3+ atom to form a mixture of distorted corner and edge-sharing OSm3Au trigonal pyramids. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form OSm3Au tetrahedra that share corners with eight OSm3Au tetrahedra, corners with four equivalent OSm3Au trigonal pyramids, edges with two equivalent OSm4 tetrahedra, and edges with two equivalent OSm3Au trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Au2O9 by Materials Project

Sm4Au2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.33–2.54 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.33–2.60 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OSm3Au trigonal pyramids. In the second O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form distorted OSm3Au tetrahedra that share corners with three OSm3Au tetrahedra, corners with ten OSm3Au trigonal pyramids, an edgeedge with one OSm4 tetrahedra, and edges with three OSm3Au trigonal pyramids. In the third O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form distorted OSm3Au trigonal pyramids that share corners with six OSm4 tetrahedra, corners with nine OSm3Au trigonal pyramids, an edgeedge with one OSm3Au tetrahedra, and edges with two OSm3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the fifth O2- site, O2- is bonded to three Sm3+ and one Au3+ atom to form distorted OSm3Au trigonal pyramids that share corners with four OSm4 tetrahedra, corners with nine OSm3Au trigonal pyramids, edges with two OSm4 tetrahedra, and edges with two OSm3Au trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Au2O5 by Materials Project

Sm2Au2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.66 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, and faces with eight equivalent AuO5 square pyramids. There are eight shorter (2.87 Å) and four longer (2.98 Å) Sm–O bond lengths. Au2+ is bonded to five O2- atoms to form AuO5 square pyramids that share corners with five equivalent AuO5 square pyramids and faces with four equivalent SmO12 cuboctahedra. There are four shorter (2.12 Å) and one longer (2.20 Å) Au–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ and two equivalent Au2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSm4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sm3+ and two equivalent Au2+ atoms.

36 MATERIALS SCIENCE↗