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DOE OSTI · 1672353

Materials Data on KCaCl3 by Materials Project

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Abstract

KCaCl3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent CaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Cl bond lengths are 2.70 Å. Cl1- is bonded in a linear geometry to four equivalent K1+ and two equivalent Ca2+ atoms.

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36 MATERIALS SCIENCECa-Cl-Kcrystal structureKCaCl3

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2020-05-03. Materials Data on KCaCl3 by Materials Project. https://doi.org/10.17188/1672353

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