Materials Data on Ti2Te3 by Materials Project

Ti2Te3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ti–Te bond distances ranging from 2.75–2.96 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–Te bond distances ranging from 2.69–2.89 Å. In the third Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ti–Te bond distances ranging from 2.75–2.95 Å. In the fourth Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–Te bond distances ranging from 2.78–2.82 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ti3+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms.