Materials Data on K2LuAgCl6 by Materials Project

K2LuAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-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, faces with four equivalent LuCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All K–Cl bond lengths are 3.75 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.57 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Lu3+, and one Ag1+ atom.

K₂LuAgCl₆为立方钙钛矿（Cubic Perovskite）衍生结构，结晶于立方Fm-3m空间群（space group）。该结构为三维框架结构。钾阳离子（K¹⁺）与12个等价的氯阴离子（Cl¹⁻）配位，形成KCl₁₂立方八面体；该立方八面体与12个等价KCl₁₂立方八面体共角、与6个等价KCl₁₂立方八面体共面，同时与4个等价LuCl₆八面体和4个等价AgCl₆八面体共面。所有K–Cl键长均为3.75 埃（Å）。
镥阳离子（Lu³⁺）与6个等价的氯阴离子配位，形成LuCl₆八面体；该八面体与6个等价AgCl₆八面体共角，与8个等价KCl₁₂立方八面体共面。共角八面体倾斜角为0°。所有Lu–Cl键长均为2.57 埃（Å）。
银阳离子（Ag⁺）与6个等价的氯阴离子配位，形成AgCl₆八面体；该八面体与6个等价LuCl₆八面体共角，与8个等价KCl₁₂立方八面体共面。共角八面体倾斜角为0°。所有Ag–Cl键长均为2.73 埃（Å）。
氯阴离子（Cl¹⁻）处于畸变直线型配位环境，与4个等价钾阳离子、1个镥阳离子及1个银阳离子成键。