Materials Data on UTa2S6Cl6O by Materials Project

Abstract

UTa2O(S2)3Cl6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one UTa2O(S2)3Cl6 ribbon oriented in the (1, 0, 0) direction. U4+ is bonded in a 1-coordinate geometry to four S1-, one O2-, and four Cl1- atoms. There are a spread of U–S bond distances ranging from 2.85–2.96 Å. The U–O bond length is 2.32 Å. There are a spread of U–Cl bond distances ranging from 2.77–2.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are a spread of Ta–S bond distances ranging from 2.45–2.59 Å. The Ta–O bond length is 2.02 Å. There are one shorter (2.32 Å) and one longer (2.35 Å) Ta–Cl bond lengths. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to four S1-, one O2-, and two Cl1- atoms. There are a spread of Ta–S bond distances ranging from 2.46–2.58 Å. The Ta–O bond length is 2.01 Å. There are one shorter (2.32 Å) and one longer (2.38 Å) Ta–Cl bond lengths. There are six inequivalent S1- sites. In the first S1- site, S1- is bonded in a 2-coordinate geometry to two Ta5+, one S1-, and one Cl1- atom. The S–S bond length is 2.08 Å. The S–Cl bond length is 3.17 Å. In the second S1- site, S1- is bonded in a 1-coordinate geometry to one U4+, one Ta5+, and one S1- atom. The S–S bond length is 2.08 Å. In the third S1- site, S1- is bonded in a 1-coordinate geometry to one U4+, one Ta5+, one S1-, and two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.60 Å) S–Cl bond lengths. In the fourth S1- site, S1- is bonded in a 1-coordinate geometry to one U4+ and one Ta5+ atom. In the fifth S1- site, S1- is bonded in a 1-coordinate geometry to one U4+ and one Ta5+ atom. In the sixth S1- site, S1- is bonded in a 2-coordinate geometry to two Ta5+ and one S1- atom. O2- is bonded in a trigonal non-coplanar geometry to one U4+ and two Ta5+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ and one S1- atom. In the second Cl1- site, Cl1- is bonded in a distorted 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 two S1- atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.