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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HoFe3 by Materials Project

HoFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.94 Å) and twelve longer (3.22 Å) Ho–Fe bond lengths. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Ho–Fe bond distances ranging from 2.94–3.05 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ho and six equivalent Fe atoms to form FeHo6Fe6 cuboctahedra that share corners with twelve equivalent FeHo5Fe7 cuboctahedra, edges with six equivalent FeHo6Fe6 cuboctahedra, and faces with eighteen equivalent FeHo5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Fe atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to five Ho and seven Fe atoms to form FeHo5Fe7 cuboctahedra that share corners with seventeen FeHo6Fe6 cuboctahedra, edges with eight equivalent FeHo5Fe7 cuboctahedra, and faces with fourteen FeHo6Fe6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFe3(BO3)4 by Materials Project

HoFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.41 Å) Ho–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoFe3(BO3)4 by Materials Project

HoFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent O2- atoms to form distorted HoO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ho–O bond lengths are 2.35 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent HoO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are two shorter (2.01 Å) and four longer (2.05 Å) Fe–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.

36 MATERIALS SCIENCE↗