Materials Data on Ti4CrTe8 by Materials Project

Ti4CrTe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with two equivalent CrTe6 octahedra, edges with six TiTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–Te bond distances ranging from 2.79–2.82 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent CrTe6 octahedra and edges with six TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–Te bond distances ranging from 2.75–2.83 Å. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with twelve TiTe6 octahedra and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Cr–Te bond lengths are 2.77 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Cr2+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.50+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Ti+3.50+ and one Cr2+ atom.Ti₄CrTe₈ 结晶于单斜晶系C2/m空间群。该结构为三维骨架结构。体系中存在两个不等价的Ti³.⁵⁺位点。在第一个Ti³.⁵⁺位点中，Ti³.⁵⁺与六个Te²⁻配位形成TiTe₆八面体，该八面体与两个等价的CrTe₆八面体共享顶点、与六个TiTe₆八面体共享棱，并与一个CrTe₆八面体共享面。共顶点八面体的倾斜角为49°。Ti–Te键的键长分布范围为2.79~2.82 Å。在第二个Ti³.⁵⁺位点中，Ti³.⁵⁺与六个Te²⁻配位形成TiTe₆八面体，该八面体与四个等价的CrTe₆八面体共享顶点、与六个TiTe₆八面体共享棱。共顶点八面体的倾斜角范围为49°~51°。Ti–Te键的键长分布范围为2.75~2.83 Å。Cr²⁺与六个Te²⁻配位形成CrTe₆八面体，该八面体与十二个TiTe₆八面体共享顶点、与两个等价的TiTe₆八面体共享面。共顶点八面体的倾斜角范围为49°~51°。所有Cr–Te键的键长均为2.77 Å。体系中存在三个不等价的Te²⁻位点。在第一个Te²⁻位点中，Te²⁻以矩形跷跷板型配位几何与三个Ti³.⁵⁺和一个Cr²⁺配位。在第二个Te²⁻位点中，Te²⁻以三配位几何与三个Ti³.⁵⁺配位。在第三个Te²⁻位点中，Te²⁻以矩形跷跷板型配位几何与三个Ti³.⁵⁺和一个Cr²⁺配位。