Materials Data on OsSeS3Cl4 by Materials Project

Abstract

OsSeS3Cl4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded to three S2- and three Cl1- atoms to form edge-sharing OsS3Cl3 octahedra. There are a spread of Os–S bond distances ranging from 2.24–2.29 Å. There are a spread of Os–Cl bond distances ranging from 2.40–2.44 Å. In the second Os6+ site, Os6+ is bonded to three S2- and two Cl1- atoms to form edge-sharing OsS3Cl2 square pyramids. There are one shorter (2.24 Å) and two longer (2.27 Å) Os–S bond lengths. There are one shorter (2.42 Å) and one longer (2.46 Å) Os–Cl bond lengths. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.20–2.84 Å. In the second Se4+ site, Se4+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Se–S bond distances ranging from 2.24–2.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Se4+, one S2-, and four Cl1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–Cl bond distances ranging from 3.41–3.80 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Se4+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Os6+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Os6+ and one Cl1- atom. The S–Cl bond length is 2.08 Å. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Os6+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Os6+ and one Se4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Os6+ and one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ and one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Os6+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ and one S2- atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Os6+, one Se4+, and one S2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.