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DOE OSTI · 1719912

Materials Data on KAuBr3 by Materials Project

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Abstract

KAuBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, and faces with eight equivalent AuBr6 octahedra. All K–Br bond lengths are 3.83 Å. Au2+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.71 Å. Br1- is bonded to four equivalent K1+ and two equivalent Au2+ atoms to form a mixture of distorted edge, face, and corner-sharing BrK4Au2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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36 MATERIALS SCIENCEAu-Br-Kcrystal structureKAuBr3

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2020-05-02. Materials Data on KAuBr3 by Materials Project. https://doi.org/10.17188/1719912

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