Materials Data on TaTe4Cl4O by Materials Project

Abstract

TaTeOCl4(Te)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four telloy molecules and two TaTeOCl4 clusters. In each TaTeOCl4 cluster, there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two O2- and four Cl1- atoms to form distorted corner-sharing TaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is one shorter (1.89 Å) and one longer (1.93 Å) Ta–O bond length. There are a spread of Ta–Cl bond distances ranging from 2.36–2.54 Å. In the second Ta5+ site, Ta5+ is bonded to two O2- and four Cl1- atoms to form corner-sharing TaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There is one shorter (1.90 Å) and one longer (1.94 Å) Ta–O bond length. There are a spread of Ta–Cl bond distances ranging from 2.35–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and one Te+0.25+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and one Te+0.25+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.