Materials Data on Tl2TeSO10 by Materials Project

Tl2TeSO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Tl–O bond distances ranging from 2.10–2.76 Å. In the second Tl site, Tl is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Tl–O bond distances ranging from 2.10–2.51 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is four shorter (1.95 Å) and two longer (2.02 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Tl and one Te atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one Te atom. In the third O site, O is bonded in an L-shaped geometry to one Tl and one Te atom. In the fourth O site, O is bonded in a water-like geometry to one Tl and one Te atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Tl and one Te atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a single-bond geometry to two equivalent Tl and one S atom.