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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Materials Data on SmFe3 by Materials Project

SmFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sm–Fe bond distances ranging from 3.00–3.11 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.99 Å) and twelve longer (3.25 Å) Sm–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Sm and seven Fe atoms to form a mixture of corner, edge, and face-sharing FeSm5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.62 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Sm and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Sm and six equivalent Fe atoms to form FeSm6Fe6 cuboctahedra that share corners with twelve equivalent FeSm5Fe7 cuboctahedra, edges with six equivalent FeSm6Fe6 cuboctahedra, and faces with eighteen equivalent FeSm5Fe7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on SmFe3(BO3)4 by Materials Project

SmFe3(BO3)4 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Sm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.71 Å. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.09 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. There is two shorter (1.48 Å) and two longer (1.59 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+, one Fe3+, and two equivalent B3+ atoms.

36 MATERIALS SCIENCE↗