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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmAl3(BO3)4 by Materials Project

TmAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tm–O bond lengths are 2.31 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.94 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 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAl3 by Materials Project

TmAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Al atoms to form TmAl12 cuboctahedra that share corners with twelve equivalent TmAl12 cuboctahedra, edges with twenty-four equivalent AlTm4Al8 cuboctahedra, faces with six equivalent TmAl12 cuboctahedra, and faces with twelve equivalent AlTm4Al8 cuboctahedra. All Tm–Al bond lengths are 2.99 Å. Al is bonded to four equivalent Tm and eight equivalent Al atoms to form distorted AlTm4Al8 cuboctahedra that share corners with twelve equivalent AlTm4Al8 cuboctahedra, edges with eight equivalent TmAl12 cuboctahedra, edges with sixteen equivalent AlTm4Al8 cuboctahedra, faces with four equivalent TmAl12 cuboctahedra, and faces with fourteen equivalent AlTm4Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAl3 by Materials Project

TmAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Al atoms to form a mixture of corner and face-sharing TmAl12 cuboctahedra. There are six shorter (3.04 Å) and six longer (3.09 Å) Tm–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Tm and six equivalent Al atoms. There are two shorter (2.76 Å) and four longer (2.81 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗