Materials Data on TiCu3O4 by Materials Project

Cu3TiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with two equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent TiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.35 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.85 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Cu+1.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+ and two Cu+1.33+ atoms.

Cu₃TiO₄结晶于单斜晶系（monoclinic）P2₁/c空间群（space group）。其晶体结构为三维结构。四价钛离子（Ti⁴+）与六个二价氧离子（O²-）配位，形成TiO₆八面体（octahedra），该八面体与两个等价的TiO₆八面体共享棱边，同时与四个等价的CuO₆八面体共享棱边。Ti—O键的键长分布范围为1.93~2.05 Å。体系中存在两个不等价的Cu⁺1.33+位点。在第一个Cu⁺1.33+位点中，Cu⁺1.33+与六个二价氧离子配位，形成CuO₆八面体，该八面体与两个等价的CuO₆八面体共享棱边，同时与四个等价的TiO₆八面体共享棱边。该位点的Cu—O键键长分布范围为1.98~2.35 Å。在第二个Cu⁺1.33+位点中，Cu⁺1.33+以直线型配位几何（linear geometry）与两个二价氧离子配位，该位点存在一条较短的Cu—O键（键长1.82 Å）与一条较长的Cu—O键（键长1.85 Å）。体系中存在两个不等价的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（distorted rectangular see-saw-like geometry）分别与一个四价钛离子和三个Cu⁺1.33+离子配位。在第二个O²-位点中，O²-以畸变矩形跷跷板型配位几何分别与两个等价的四价钛离子和两个Cu⁺1.33+离子配位。