Materials Data on UTl2(TeO4)2 by Materials Project

Abstract

UTl2(TeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.87–2.28 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.68–3.29 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.47 Å) and one longer (2.90 Å) Tl–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.70 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–2.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Tl1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Tl1+ and two equivalent Te4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, two equivalent Tl1+, and one Te4+ atom.