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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TmB4Rh by Materials Project

TmRhB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Tm3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Tm–B bond distances ranging from 2.61–2.76 Å. Rh3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Rh–B bond distances ranging from 2.25–2.42 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and two longer (1.86 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Rh3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Rh3+, and three B+1.50- atoms. The B–B bond length is 1.76 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Tm3+, four equivalent Rh3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmBRh3 by Materials Project

TmRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to twelve equivalent Rh atoms to form TmRh12 cuboctahedra that share corners with twelve equivalent TmRh12 cuboctahedra, faces with six equivalent TmRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Tm–Rh bond lengths are 2.96 Å. Rh is bonded to four equivalent Tm and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhTm4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.09 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent TmRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(BRh)4 by Materials Project

TmRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.95 Å) and eight longer (3.17 Å) Tm–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) Tm–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Tm and five equivalent B atoms. There are two shorter (2.21 Å) and three longer (2.23 Å) Rh–B bond lengths. B is bonded in a 6-coordinate geometry to three equivalent Tm, five equivalent Rh, and one B atom. The B–B bond length is 1.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmB2Rh3 by Materials Project

TmRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to two equivalent Tm, twelve equivalent Rh, and six equivalent B atoms. Both Tm–Tm bond lengths are 3.12 Å. All Tm–Rh bond lengths are 3.12 Å. All Tm–B bond lengths are 3.12 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Tm and four equivalent B atoms. All Rh–B bond lengths are 2.21 Å. B is bonded in a 6-coordinate geometry to three equivalent Tm and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(B2Rh3)3 by Materials Project

Tm2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to one Tm, twelve Rh, and six equivalent B atoms. The Tm–Tm bond length is 3.51 Å. There are six shorter (3.01 Å) and six longer (3.30 Å) Tm–Rh bond lengths. All Tm–B bond lengths are 3.24 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tm and four B atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Tm and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Tm and six Rh atoms.

36 MATERIALS SCIENCE↗