Materials Data on U3Tl2(IO5)4 by Materials Project
U3Tl2(O5I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of U–O bond distances ranging from 1.84–2.46 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.83–2.49 Å. Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one I5+ atom. The O–I bond length is 1.89 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.39 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.