Materials Data on KRe3(SO)4 by Materials Project
KRe3(SO)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one KRe3(SO)4 ribbon oriented in the (0, 1, -1) direction. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.00 Å. There are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ 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 2.38–2.41 Å. The Re–O bond length is 1.71 Å. In the second Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are one shorter (2.39 Å) and three longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. In the third Re5+ site, Re5+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.39 Å) and two longer (2.40 Å) Re–S bond lengths. The Re–O bond length is 1.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Re5+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re5+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Re5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom.