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DOE OSTI · 1690871

Materials Data on KTmBr3 by Materials Project

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Abstract

KTmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.34–3.81 Å. Tm is bonded to six Br atoms to form corner-sharing TmBr6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are four shorter (2.84 Å) and two longer (2.85 Å) Tm–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 5-coordinate geometry to three equivalent K and two equivalent Tm atoms. In the second Br site, Br is bonded to two equivalent K and two equivalent Tm atoms to form distorted corner-sharing BrK2Tm2 trigonal pyramids.

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36 MATERIALS SCIENCEBr-K-Tmcrystal structureKTmBr3

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2020-05-02. Materials Data on KTmBr3 by Materials Project. https://doi.org/10.17188/1690871

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