Materials Data on LiNbCuO4 by Materials Project

LiNbCuO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.52 Å. Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There is two shorter (1.88 Å) and two longer (1.89 Å) Nb–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent NbO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nb5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent Cu2+ atoms.

LiNbCuO4具有黑锰矿（Hausmannite）衍生的晶体结构，结晶于四方晶系P4₃22空间群。该结构为三维结构。锂离子（Li⁺）与六个氧离子（O²⁻）配位形成LiO₆八面体，该八面体与六个等价的NbO₄四面体共顶点，与两个等价的LiO₆八面体共边，同时与四个等价的CuO₆八面体共边。Li-O键的键长分布范围为2.04~2.52埃（Å）。铌离子（Nb⁵⁺）与四个氧离子配位形成NbO₄四面体，该四面体与六个等价的LiO₆八面体及六个等价的CuO₆八面体均为共顶点连接。共顶点八面体的倾斜角范围为53°~56°。Nb-O键包含两个较短的键长（1.88埃）与两个较长的键长（1.89埃）。铜离子（Cu²⁺）与六个氧离子配位形成CuO₆八面体，该八面体与六个等价的NbO₄四面体共顶点，与两个等价的CuO₆八面体共边，同时与四个等价的LiO₆八面体共边。Cu-O键的键长分布范围为1.97~2.52埃。体系中存在两个不等价的氧离子位点：在第一个氧离子位点中，氧离子以扭曲的矩形跷跷板状配位构型与两个等价的Li⁺、一个Nb⁵⁺及一个Cu²⁺相连；在第二个氧离子位点中，氧离子以扭曲的矩形跷跷板状配位构型与一个Li⁺、一个Nb⁵⁺及两个等价的Cu²⁺相连。