Materials Data on Cs2TeH6(ClO3)2 by Materials Project

Abstract

Cs2H6Te(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two H1+, six O2-, and three equivalent Cl1- atoms. There are one shorter (3.35 Å) and one longer (3.46 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.28–3.75 Å. There are a spread of Cs–Cl bond distances ranging from 3.43–3.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. 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 single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ atoms.