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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Fe2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Fe2(SO4)3 framework. In the Fe2(SO4)3 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Fe3+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S+3.33+ atom.
Whether cracking of unnotched Ti-6Al-4V specimens occurs in methanol containing H2SO4, Li2SO4, or Fe2(SO4)3 is a function of the age of the solution and the concentration of the sulfate. With H2SO4 concentrations of 0.10 N to 0.25 N, the methanol solutions lose their ability to crack the specimens with time after mixing and prior to exposure. The aging time required to inhibit the cracking varies inversely with the water content of the solution. With larger quantities of H2SO4, 0.5 N and 1 N, no cracking is observed. Interpretations of Raman spectroscopic studies of the aging solution suggests that the nature of the O-H group may play a role in the crack initiation or inhibiting mechanism.
LiFeSO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.03–2.41 Å. The Li–F bond length is 1.88 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.11–2.75 Å. The Li–F bond length is 1.88 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 2.11–2.23 Å. Both Fe–F bond lengths are 2.04 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Fe–F bond lengths. 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 four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 31–51°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.
FeO6(Fe(SO5)2)3(O2)3 is Tungsten Carbide-like structured and crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of two chebi:30649 molecules, six molecular oxygen molecules, and two Fe(SO5)2 clusters. In each Fe(SO5)2 cluster, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent SO4 tetrahedra. There is three shorter (1.78 Å) and three longer (1.94 Å) Fe–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom.
Hydrous iron sulfates, which form as alteration products of sulfides, are rare on Earth. On Mars, the low temperature and pH found in the martian permafrost create ideal conditions for the formation of this group of minerals [1], which includes such phases as coquimbite (Fe2(SO4) 9H2O) and amarantite (FeSO4(OH) 3H2O). Viking, Mars Pathfinder, MER and OMEGA data [e.g., [2]] have all indicated the presence of high sulfur contents on the surface of Mars, but the mineralogy of the sulfur-rich phases has not been well constrained. Recent work by [3] suggests that hydrous iron sulfates might satisfy the Martian thermal emission, vis-near IR, and M ssbauer spectra. These data suggest that sulfide and sulfate minerals might be significant contributors to all types of spectra acquired on the Martian surface.
Na2FeH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Na–O bond distances ranging from 2.40–2.63 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent NaO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Fe–O bond distances ranging from 2.12–2.21 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 (1.00 Å) and one longer (1.74 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 (1.72 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 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom.
FeH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two FeH8SO8 ribbons oriented in the (1, 0, 1) direction. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. There are eight 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the eighth 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 corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.
LiFeSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.05–2.39 Å. The Li–F bond length is 1.89 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.17 Å) and two longer (2.20 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.03 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.17 Å) and two longer (2.18 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.04 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.
Li2FeH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Li2FeH4(SO5)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.78 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two SO4 tetrahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.38 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Fe–O bond distances ranging from 2.06–2.23 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 (1.67 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 0.99 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 0.99 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 equivalent FeO6 octahedra, a cornercorner with one LiO5 square pyramid, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten 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 distorted tetrahedral geometry to one Li1+, one Fe2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe2+, and two H1+ atoms.
K2FeH4(SO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of K–H bond distances ranging from 2.83–2.97 Å. There are a spread of K–O bond distances ranging from 2.70–3.08 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.86 Å. There are a spread of K–O bond distances ranging from 2.61–3.03 Å. In the third K1+ site, K1+ is bonded in a 11-coordinate geometry to two H1+ and nine O2- atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.85–3.31 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.96 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.39 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.30 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the sixth 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 (1.63 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth 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 four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Fe2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Fe2+, and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Fe2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Fe2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Fe2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one H1+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe2+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Fe2+, and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.
KFeH5(SO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.24 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.19 Å. There are five 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 0.98 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 linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 Å) H–O bond length. 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 equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.47–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent K1+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one S6+ atom.