Materials Data on Tc3Se4I by Materials Project

Abstract

Tc3Se4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tc3+ sites. In the first Tc3+ site, Tc3+ is bonded to four Se2- and one I1- atom to form a mixture of edge and corner-sharing TcSe4I square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.53 Å. The Tc–I bond length is 2.84 Å. In the second Tc3+ site, Tc3+ is bonded to four Se2- and one I1- atom to form TcSe4I square pyramids that share corners with two TcSe5 square pyramids and edges with four TcSe4I square pyramids. There are a spread of Tc–Se bond distances ranging from 2.50–2.53 Å. The Tc–I bond length is 2.86 Å. In the third Tc3+ site, Tc3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing TcSe5 square pyramids. There are a spread of Tc–Se bond distances ranging from 2.51–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Tc3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Tc3+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three Tc3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Tc3+ atoms. I1- is bonded in a bent 120 degrees geometry to two Tc3+ atoms.