DOI: 10.17188/1673966
title: Materials Data on Sc2H14S4N2O21 by Materials Project

description: (ScH2S2O9)2NH6O2NH3OH crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one hydroxyammonium molecule; one NH6O2 cluster; and one ScH2S2O9 sheet oriented in the (0, 1, 0) direction. In the NH6O2 cluster, N3+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.41 Å. There are six 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. In the fifth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the ScH2S2O9 sheet, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.15 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–45°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three ScO6 octahedra. The corner-sharing octahedra tilt angles range from 17–44°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S4+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Sc3+ and one S4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one S4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S4+ atom.