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(FeO6)2(SO4)2O2 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chebi:30649 molecules, four sulfuric acid molecules, and four water molecules.
KFeS2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.82–3.11 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the second O site, O is bonded in a single-bond geometry to two equivalent K and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one K, one Fe, and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Fe atom.
Na2Fe(SO5)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one FeO6 octahedra, corners with three SO4 tetrahedra, an edgeedge with one NaO6 pentagonal pyramid, an edgeedge with one SO4 tetrahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Na–O bond distances ranging from 2.39–2.57 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–O bond distances ranging from 1.87–2.06 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one S atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom.
(FeSO5)2(O2)5 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of three hexaoxane molecules; thirty-six oxygen molecules; and six FeSO5 ribbons oriented in the (0, 0, 1) direction. In each FeSO5 ribbon, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with two equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.95 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to 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 bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two equivalent Fe atoms.
(FeH2S2O9)2(NH3)2(H2)5(O2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules; twelve dihydrogen molecules; four hydrogen peroxide molecules; and one FeH2S2O9 sheet oriented in the (0, 0, 1) direction. In the FeH2S2O9 sheet, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.31 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 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 0.99 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom.
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.
NaFeH4SO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent FeO4F2 octahedra, corners with three equivalent SO4 tetrahedra, and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.28–2.73 Å. The Na–F bond length is 2.21 Å. Fe2+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent FeO4F2 octahedra, corners with two equivalent NaO5F pentagonal pyramids, corners with two equivalent SO4 tetrahedra, and edges with two equivalent NaO5F pentagonal pyramids. 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 2.06 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 corners with two equivalent FeO4F2 octahedra and corners with three equivalent NaO5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe2+, and 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 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Fe2+, and two H1+ atoms. F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Fe2+ atoms.
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.
KFeH2S2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.09 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. 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 three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of S–O bond distances ranging from 1.46–1.50 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 40°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one S6+ atom.
FeO6NO6(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four chebi:30649 molecules, eight sulfuric acid molecules, and four NO6 clusters. In each NO6 cluster, N is bonded in a distorted octahedral geometry to six equivalent O atoms. All N–O bond lengths are 1.57 Å. O is bonded in a single-bond geometry to one N atom.
K2FeH8(SO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.94 Å. There are a spread of K–O bond distances ranging from 2.75–3.13 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.92 Å. There are a spread of K–O bond distances ranging from 2.75–3.09 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, 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 2.13–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are four shorter (2.15 Å) and two longer (2.16 Å) Fe–O bond lengths. 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 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 1.00 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 0.99 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 (1.69 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.69 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 a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Fe2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one Fe2+, and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Fe2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Fe2+, 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 distorted water-like geometry to one K1+, one Fe2+, and two H1+ atoms. 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 water-like geometry to one Fe2+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-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 one K1+, one H1+, and one S6+ atom.
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.
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.
MgO10(Fe2S3O16)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two molecular oxygen molecules; one MgO10 cluster; and two Fe2S3O16 ribbons oriented in the (-1, 1, 0) direction. In the MgO10 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.48 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one Mg atom. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In each Fe2S3O16 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.76–2.01 Å. In the second Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.24 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Fe atom. In the fifteenth O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. The O–O bond length is 1.26 Å. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom.
(KFe6H12(SO7)4)2O2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional and consists of one water molecule and one KFe6H12(SO7)4 framework. In the KFe6H12(SO7)4 framework, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six FeO6 octahedra. There are a spread of K–O bond distances ranging from 2.90–3.03 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.01 Å) and two longer (2.06 Å) Fe–O bond lengths. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.02 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two SO4 tetrahedra, and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO12 cuboctahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent KO12 cuboctahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Fe, and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Fe and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Fe and one H atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K, two Fe, and one H atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom.
This dataset contains profile measurements of porewater constituents taken on 3-4 days across the growing seasons in 2022, 2023, and 2024 in a tidal brackish marsh within the Plum Island Ecosystems Long Term Ecological Research site (PIE LTER), located in the Plum Island Sound, Massachusetts (MA). Measurements were taken to monitor changes in porewater chemistry induced by seasonal saltwater intrusion at the site. Samples were taken in two locations: one was close to the creek bank and the other in the marsh interior. Water was sampled from 2-5 depths between the surface to 50cm using a sipper consisting of a hollow stainless steel rod with an opening at the end similar to that described in (Berg & McGlathery, 2001). The rod was pushed into the sediment to the desired depth, typically every 10cm, and water samples were taken by syringe. Water was not obtained at all depths. Samples were preserved and analyzed in the lab. Metadata files Typha_porewater_sipper_dd.csv and Typha_porewater_sipper_flmd.csv contain detailed information on data variables, sampling and QA/QC methods, and site location.
Na3Fe(SO5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.81 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.87 Å. In the sixth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the seventh Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.85 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.84 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Fe–O bond lengths. There are nine inequivalent S sites. In the first S site, 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 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S site, 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 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the third S site, 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 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S site, 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 39–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fifth S site, 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 40–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the sixth S site, 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 39–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the seventh S site, 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 38–49°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the eighth S site, 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 38–49°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the ninth S site, 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 38–49°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are forty-five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one S atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one S atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one S atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one S atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one S atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and one S atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one S atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and one S atom. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one S atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one S atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one S atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirty-second O site, O is bonded in a 2-coordinate geometry to two Na and one S atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to two Na and one S atom. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to two Na and one S atom. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the thirty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the thirty-eighth O site, O is bonded in a water-like geometry to two Na atoms. In the thirty-ninth O site, O is bonded in a water-like geometry to two Na atoms. In the fortieth O site, O is bonded in a water-like geometry to two Na atoms. In the forty-first O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-third O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-fifth O site, O is bonded in a bent 120 degrees geometry to two Na atoms.