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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbFe3(BO3)4 by Materials Project

TbFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Tb–O bond lengths are 2.37 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TbO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are two inequivalent B3+ sites. In the first 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 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 two equivalent Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Fe3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbFe3(BO3)4 by Materials Project

TbFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.41 Å. 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 2.00–2.08 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. There are a spread of B–O bond distances ranging from 1.37–1.39 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 3-coordinate geometry to one Tb3+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+, 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. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one B3+ atom.

36 MATERIALS SCIENCE↗