Materials Data on Ti3Fe(CuS4)2 by Materials Project

Cu2FeTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent TiS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Ti–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent TiS6 octahedra. All Fe–S bond lengths are 2.34 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are one shorter (2.23 Å) and three longer (2.24 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+, one Fe2+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti4+ and one Cu1+ atom.

Cu₂FeTi₃S₈为尖晶石衍生结构，结晶于三方晶系R-3m空间群。该结构为三维框架。四价钛离子（Ti⁴⁺）与六个二价硫离子（S²⁻）配位形成TiS₆八面体，该八面体与六个等价的CuS₄四面体共享顶点，与两个等价的FeS₆八面体以及四个等价的TiS₆八面体共享棱边。Ti—S键长存在两组：2条较短键长为2.42 Å，4条较长键长为2.44 Å。二价铁离子（Fe²⁺）与六个等价的S²⁻配位形成FeS₆八面体，该八面体与六个等价的CuS₄四面体共享顶点，并与六个等价的TiS₆八面体共享棱边；所有Fe—S键长均为2.34 Å。一价铜离子（Cu⁺）与四个S²⁻配位形成CuS₄四面体，该四面体与三个等价的FeS₆八面体以及九个等价的TiS₆八面体共享顶点。共享顶点的八面体倾斜角范围为53°至59°。Cu—S键长存在两组：1条较短键长为2.23 Å，3条较长键长为2.24 Å。体系中存在两个不等价的S²⁻位点。在第一个S²⁻位点中，S²⁻以矩形跷跷板状配位几何分别与两个等价的Ti⁴⁺、一个Fe²⁺以及一个Cu⁺配位。在第二个S²⁻位点中，S²⁻以畸变矩形跷跷板状配位几何分别与三个等价的Ti⁴⁺以及一个Cu⁺配位。