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DOE OSTI · 1719658

Materials Data on Pr4(BRh4)3 by Materials Project

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Abstract

Pr4(Rh4B)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Rh atoms to form PrRh12 cuboctahedra that share corners with twelve PrRh12 cuboctahedra, faces with six PrRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Pr–Rh bond distances ranging from 2.93–3.03 Å. In the second Pr site, Pr is bonded to twelve Rh atoms to form PrRh12 cuboctahedra that share corners with twelve PrRh12 cuboctahedra, faces with six PrRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Pr–Rh bond distances ranging from 3.00–3.03 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Pr and one B atom. The Rh–B bond length is 2.08 Å. In the second Rh site, Rh is bonded to four equivalent Pr and two B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.16 Å) and one longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the fourth Rh site, Rh is bonded to four Pr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.14 Å. In the fifth Rh site, Rh is bonded to four equivalent Pr and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhPr4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight PrRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight equivalent PrRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEB-Pr-Rhcrystal structurePr4(BRh4)3

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2020-05-02. Materials Data on Pr4(BRh4)3 by Materials Project. https://doi.org/10.17188/1719658

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36 MATERIALS SCIENCE↗