Materials Data on UTl2(TeO4)2 by Materials Project

Abstract

UTl2(TeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.85–2.57 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.67–3.33 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.53–2.73 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.87 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.93 Å) Te–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, two Tl1+, and one Te4+ atom. 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 distorted bent 120 degrees geometry to one U6+, one Tl1+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and two Te4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent U6+, one Tl1+, and one Te4+ atom.