Materials Data on Te2S(O2F3)2 by Materials Project

Abstract

Te2S(O2F3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to two O2- and three F1- atoms to form distorted TeO2F3 square pyramids that share corners with two equivalent SO4 tetrahedra. There are one shorter (2.23 Å) and one longer (2.32 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.88–1.97 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.38 Å) and one longer (2.41 Å) Te–O bond lengths. There are a spread of Te–F bond distances ranging from 1.89–2.65 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent TeO2F3 square pyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Te4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Te4+ and one S6+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Te4+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.