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DOE OSTI · 1676255

Materials Data on YbTlBr3 by Materials Project

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Abstract

YbTlBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing YbBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.89 Å) and four longer (2.90 Å) Yb–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.31–3.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Yb2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Tl1+ atoms.

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36 MATERIALS SCIENCEBr-Tl-Ybcrystal structureYbTlBr3

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2020-05-04. Materials Data on YbTlBr3 by Materials Project. https://doi.org/10.17188/1676255

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