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DOE OSTI · 1748254

Materials Data on CsSmBr3 by Materials Project

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Abstract

CsSmBr3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.78–4.21 Å. Sm2+ is bonded to six Br1- atoms to form corner-sharing SmBr6 octahedra. The corner-sharing octahedra tilt angles range from 16–19°. There are four shorter (2.93 Å) and two longer (2.94 Å) Sm–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sm2+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Sm2+ atoms.

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36 MATERIALS SCIENCEBr-Cs-Smcrystal structureCsSmBr3

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2020-04-30. Materials Data on CsSmBr3 by Materials Project. https://doi.org/10.17188/1748254

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