Materials Data on K2Re3S4O7 by Materials Project

Abstract

K2Re3S4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.33 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.61 Å) and one longer (3.63 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.51 Å. The Re–O bond length is 1.76 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. The Re–O bond length is 1.78 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.50 Å. The Re–O bond length is 1.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The S–O bond length is 2.73 Å. In the second S2- site, S2- is bonded in a 9-coordinate geometry to one K1+, three Re+6.67+, and five O2- atoms. There are a spread of S–O bond distances ranging from 2.98–3.41 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and three Re+6.67+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Re+6.67+, and two equivalent S2- atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 1.26 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one S2-, and one O2- atom. The O–O bond length is 1.28 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and two equivalent S2- atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Re+6.67+, and one S2- atom.