Materials Data on TlCuO3 by Materials Project

CuTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.92 Å. Tl3+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Tl–O bond lengths are 2.72 Å. O2- is bonded in a distorted linear geometry to two equivalent Cu3+ and four equivalent Tl3+ atoms.

CuTlO3 具有（立方）钙钛矿（Perovskite）结构，结晶于立方晶系 Pm-3m 空间群。该结构为三维结构。Cu³⁺ 与六个等价的 O²⁻ 原子键合，形成 CuO₆ 八面体；这些八面体彼此之间共享顶点（共六个等价的 CuO₆ 八面体），并与八个等价的 TlO₁₂ 立方八面体共享面。共享顶点的八面体倾斜角为 0°。所有 Cu–O 键长均为 1.92 Å。Tl³⁺ 与十二个等价的 O²⁻ 原子键合，形成 TlO₁₂ 立方八面体；这些立方八面体彼此之间共享顶点（共十二个等价的 TlO₁₂ 立方八面体）和共享面（共六个等价的 TlO₁₂ 立方八面体），并与八个等价的 CuO₆ 八面体共享面。O²⁻ 以扭曲的线性几何构型与两个等价的 Cu³⁺ 和四个等价的 Tl³⁺ 原子键合。