Materials Data on Ba3ThSe7 by Materials Project

Abstract

Ba3ThSe3(Se2)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.43- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.42 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.43- atoms. There are a spread of Th–Se bond distances ranging from 2.97–3.08 Å. There are four inequivalent Se+1.43- sites. In the first Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.43- site, Se+1.43- is bonded in a 5-coordinate geometry to three Ba2+, one Th4+, and one Se+1.43- atom. The Se–Se bond length is 2.41 Å. In the third Se+1.43- site, Se+1.43- is bonded to four Ba2+ and one Th4+ atom to form SeBa4Th trigonal bipyramids that share corners with eight equivalent SeBa4Th trigonal bipyramids and edges with three equivalent SeBa3Th2 square pyramids. In the fourth Se+1.43- site, Se+1.43- is bonded to three Ba2+ and two equivalent Th4+ atoms to form distorted SeBa3Th2 square pyramids that share corners with two equivalent SeBa3Th2 square pyramids and edges with six equivalent SeBa4Th trigonal bipyramids.