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DOE OSTI · 1189616

Materials Data on PrBPt4 by Materials Project

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Abstract

PrPt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All Pr–Pt bond lengths are 3.16 Å. All Pr–B bond lengths are 3.19 Å. In the second Pr3+ site, Pr3+ is bonded in a hexagonal planar geometry to six equivalent Pt atoms. All Pr–Pt bond lengths are 3.19 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent Pr3+ and nine Pt atoms. There are six shorter (2.81 Å) and three longer (3.19 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded in an L-shaped geometry to two equivalent Pr3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–B bond lengths are 2.21 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Pr3+ and six equivalent Pt atoms.

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36 MATERIALS SCIENCEB-Pr-Ptcrystal structurePrBPt4

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2020-07-16. Materials Data on PrBPt4 by Materials Project. https://doi.org/10.17188/1189616

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36 MATERIALS SCIENCE↗