Materials Data on Ba3UFeS6 by Materials Project
Ba3UFeS6 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 3.21–3.36 Å. U3+ is bonded to six equivalent S2- atoms to form distorted US6 pentagonal pyramids that share faces with two equivalent FeS6 octahedra. All U–S bond lengths are 2.70 Å. Fe3+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share faces with two equivalent US6 pentagonal pyramids. All Fe–S bond lengths are 2.57 Å. S2- is bonded to four equivalent Ba2+, one U3+, and one Fe3+ atom to form a mixture of distorted edge, corner, and face-sharing SBa4UFe octahedra. The corner-sharing octahedra tilt angles range from 0–65°.