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DOE OSTI2020

Materials Data on NdB2Rh3 by Materials Project

NdRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Nd, twelve equivalent Rh, and six equivalent B atoms. Both Nd–Nd bond lengths are 3.13 Å. All Nd–Rh bond lengths are 3.17 Å. All Nd–B bond lengths are 3.18 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent B atoms. All Rh–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdBRh3 by Materials Project

NdRh3B1.000 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to twelve equivalent Rh atoms to form NdRh12 cuboctahedra that share corners with twelve equivalent NdRh12 cuboctahedra, faces with six equivalent NdRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Nd–Rh bond lengths are 3.01 Å. Rh is bonded to four equivalent Nd and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhNd4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.13 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 NdRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(BRh)4 by Materials Project

NdRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (3.01 Å) and eight longer (3.20 Å) Nd–Rh bond lengths. There are eight shorter (3.06 Å) and four longer (3.18 Å) Nd–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Nd and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.23–2.27 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd, five equivalent Rh, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗