Materials Data on Tc2Te5 by Materials Project

Abstract

Tc2Te5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Tc2Te5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Tc5+ sites. In the first Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.70–2.77 Å. In the second Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.69–2.72 Å. In the third Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.68–2.75 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Tc5+ atoms. In the second Te2- site, Te2- is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.02 Å) and two longer (3.06 Å) Te–Te bond lengths. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ and one Te2- atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Tc5+ atoms. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ atom. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tc5+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tc5+ atoms. In the eighth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ and one Te2- atom.