Materials Data on Al(CuO2)2 by Materials Project

Al(CuO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six CuO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Cu–O bond lengths. In the second Cu+2.50+ site, Cu+2.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent CuO6 octahedra. All Cu–O bond lengths are 2.05 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Al–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cu+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cu+2.50+ and one Al3+ atom.

Al(CuO₂)₂ 具有尖晶石（Spinel）结构，结晶于三方晶系R-3m空间群。该结构为三维框架结构。体系中存在两个非等价的Cu²·⁵⁺位点。在第一个Cu²·⁵⁺位点中，Cu²·⁵⁺与六个O²⁻原子配位，形成CuO₆八面体；该八面体与六个等价的AlO₄四面体共享顶点，并与六个CuO₆八面体共享棱，其Cu–O键长包含四个较短的（2.04 Å）与两个较长的（2.05 Å）。在第二个Cu²·⁵⁺位点中，Cu²·⁵⁺与六个等价的O²⁻原子配位，形成CuO₆八面体；该八面体与六个等价的AlO₄四面体共享顶点，并与六个等价的CuO₆八面体共享棱，所有Cu–O键长均为2.05 Å。Al³+与四个O²⁻原子配位，形成AlO₄四面体；该四面体与十二个CuO₆八面体共享顶点，顶点共享八面体倾斜角为55°，所有Al–O键长均为1.81 Å。体系中存在两个非等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与三个Cu²·⁵⁺及一个Al³+原子配位。在第二个O²⁻位点中，O²⁻以畸变矩形跷跷板型配位几何与三个等价的Cu²·⁵⁺及一个Al³+原子配位。