Materials Data on Ti5Te8 by Materials Project
Ti5Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–Te bond distances ranging from 2.72–2.91 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–Te bond distances ranging from 2.76–2.91 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six Te2- atoms to form a mixture of face and corner-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are four shorter (2.79 Å) and two longer (2.82 Å) Ti–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti+3.20+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+3.20+ atoms. In the third Te2- site, Te2- is bonded to four Ti+3.20+ atoms to form a mixture of distorted edge and corner-sharing TeTi4 trigonal pyramids.