Materials Data on Re6Te7Se8 by Materials Project

Abstract

Re6Te7Se8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Re6Te7Se8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.76 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.56 Å. In the second Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.76 Å. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. In the third Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.77 Å. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. The Te–Te bond length is 3.05 Å. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. The Te–Te bond length is 3.02 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Te2- atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ atom. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re5+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms.