DOI: 10.17188/1673973
title: Materials Data on K3Na7Mg2H12S6(NO18)2 by Materials Project

description: K3Na7Mg2H12S6(NO18)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.13 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.66 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with three equivalent SO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.30 Å) and three longer (2.46 Å) Na–O bond lengths. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra, a faceface with one MgO6 octahedra, and a faceface with one NaO6 pentagonal pyramid. There are three shorter (2.07 Å) and three longer (2.13 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SO4 tetrahedra and a faceface with one MgO6 octahedra. There are three shorter (2.09 Å) and three longer (2.16 Å) Mg–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and two H1+ atoms. 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 2-coordinate geometry to two equivalent K1+, one Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Na1+, and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.