Materials Data on Tl2TeH6SeO10 by Materials Project

Abstract

Tl2H6TeSeO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.80–3.06 Å. In the second 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 2.79–3.39 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Tl1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Tl1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tl1+, one H1+, and one Se6+ atom.