Materials Data on Tb3CuSe6 by Materials Project

Abstract

Tb3CuSe6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tb+3.33+ sites. In the first Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.79–3.11 Å. In the second Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.94–3.10 Å. In the third Tb+3.33+ site, Tb+3.33+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.93–3.18 Å. Cu2+ is bonded to four Se2- atoms to form distorted edge-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.40–2.58 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb+3.33+ and two equivalent Cu2+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded to four Tb+3.33+ atoms to form distorted corner-sharing SeTb4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tb+3.33+ and one Se2- atom. The Se–Se bond length is 2.46 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Tb+3.33+ and one Se2- atom.