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DOE OSTI · 1727821

Materials Data on Pr5S8 by Materials Project

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Abstract

Pr5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Pr+3.20+ sites. In the first Pr+3.20+ site, Pr+3.20+ is bonded to six S2- atoms to form PrS6 octahedra that share corners with three equivalent PrS4 tetrahedra and edges with six equivalent PrS6 octahedra. There are three shorter (2.80 Å) and three longer (2.94 Å) Pr–S bond lengths. In the second Pr+3.20+ site, Pr+3.20+ is bonded to four equivalent S2- atoms to form corner-sharing PrS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Pr–S bond lengths are 2.76 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Pr+3.20+ atoms. In the second S2- site, S2- is bonded to four Pr+3.20+ atoms to form a mixture of distorted corner and edge-sharing SPr4 trigonal pyramids.

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36 MATERIALS SCIENCEcrystal structurePr-SPr5S8

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2020-04-29. Materials Data on Pr5S8 by Materials Project. https://doi.org/10.17188/1727821

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