Materials Data on Cs(ThSe3)2 by Materials Project

Abstract

Cs(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se+1.50- atoms to form face-sharing CsSe8 hexagonal bipyramids. All Cs–Se bond lengths are 3.79 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.03 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.76 Å) and one longer (2.82 Å) Se–Se bond lengths. In the second Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SeTh4 trigonal pyramids.