DOI: 10.17188/1700101
title: Materials Data on Fe3H9S2O15 by Materials Project

description: Fe3H9S2O15 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe3H9S2O15 sheet oriented in the (1, 1, 1) direction. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. There are nine 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. 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 0.98 Å. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe3+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.