Materials Data on UTl4C3O11 by Materials Project

Abstract

UTl4C3O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.46 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.79–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.54 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and four Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, three Tl1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, three Tl1+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+, three Tl1+, and one C4+ atom.