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DOE OSTI · 1275995

Materials Data on Pr6RuBr10 by Materials Project

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Abstract

Pr6RuBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Pr–Ru bond length is 2.90 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.25 Å. In the second Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Pr–Ru bond length is 2.93 Å. There are a spread of Pr–Br bond distances ranging from 2.88–3.20 Å. In the third Pr site, Pr is bonded to one Ru and five Br atoms to form a mixture of edge and corner-sharing PrRuBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Pr–Ru bond length is 2.65 Å. There are a spread of Pr–Br bond distances ranging from 2.98–3.28 Å. Ru is bonded in an octahedral geometry to six Pr atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Pr atoms. In the second Br site, Br is bonded in an L-shaped geometry to two Pr atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Pr atoms. In the fourth Br site, Br is bonded in a see-saw-like geometry to four Pr atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Pr atoms.

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36 MATERIALS SCIENCEBr-Pr-Rucrystal structurePr6RuBr10

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2020-07-24. Materials Data on Pr6RuBr10 by Materials Project. https://doi.org/10.17188/1275995

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