Materials Data on Ba3UMnS6 by Materials Project

Abstract

Ba3UMnS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.33 Å. U4+ is bonded to six equivalent S2- atoms to form distorted US6 pentagonal pyramids that share faces with two equivalent MnS6 octahedra. All U–S bond lengths are 2.71 Å. Mn2+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share faces with two equivalent US6 pentagonal pyramids. All Mn–S bond lengths are 2.58 Å. S2- is bonded to four equivalent Ba2+, one U4+, and one Mn2+ atom to form a mixture of distorted edge, face, and corner-sharing SBa4UMn octahedra. The corner-sharing octahedra tilt angles range from 0–66°.