Materials Data on ThSe3 by Materials Project

Abstract

ThSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ThSe3 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.06 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SeTh4 trigonal pyramids. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Se+1.33- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Se+1.33- atom.