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DOE OSTI · 1313456

Materials Data on Th(FeP3)4 by Materials Project

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Abstract

ThFe4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Th4+ is bonded to twelve equivalent P1- atoms to form ThP12 cuboctahedra that share faces with eight equivalent FeP6 octahedra. All Th–P bond lengths are 2.99 Å. Fe2+ is bonded to six equivalent P1- atoms to form FeP6 octahedra that share corners with six equivalent FeP6 octahedra and faces with two equivalent ThP12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–P bond lengths are 2.24 Å. P1- is bonded in a distorted bent 120 degrees geometry to one Th4+, two equivalent Fe2+, and two equivalent P1- atoms. There are one shorter (2.32 Å) and one longer (2.38 Å) P–P bond lengths.

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36 MATERIALS SCIENCEcrystal structureFe-P-ThTh(FeP3)4

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2020-07-14. Materials Data on Th(FeP3)4 by Materials Project. https://doi.org/10.17188/1313456

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