Materials Data on K3Na8FeH12S6(NO18)2 by Materials Project

Abstract

K3Na8FeH12S6(NO18)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three K3Na8FeH12S6(NO18)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.05 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent SO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.35 Å) and three longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Fe–O bond lengths are 2.03 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one N5+ atom.