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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KFe3H6(SO7)2 by Materials Project

KFe3(SO7)2(H2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of nine hydrogen molecules and one KFe3(SO7)2 framework. In the KFe3(SO7)2 framework, K1+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All K–O bond lengths are 2.81 Å. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Fe–O bond length. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.43 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ 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 1-coordinate geometry to one K1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeH4(SO5)2 by Materials Project

K2FeH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.25 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.18 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 0.98 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Fe2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Fe2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFeH5(SO5)2 by Materials Project

KFeH5(SO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.02 Å. Fe2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.74–2.26 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 0.98 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.53 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ 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 bent 120 degrees geometry to one Fe2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeH4(SO5)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFeH2S2O9 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe3H6(SO7)2 by Materials Project

KFe3H6(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.91 Å) and six longer (3.03 Å) K–O bond lengths. Fe3+ is bonded to six O2- 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 (2.08 Å) Fe–O bond lengths. 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 three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are three 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 2-coordinate geometry to one K1+, one Fe3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Fe3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe6H12S4O29 by Materials Project

(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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFeH5(SO5)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeH12(SO7)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeH8(SO6)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Fe9H18S6O43 by Materials Project

(K2Fe9H18(SO7)6)2O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two water molecules and one K2Fe9H18(SO7)6 framework. In the K2Fe9H18(SO7)6 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 2.90–3.05 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 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. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 46–47°. 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 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 (2.01 Å) and two longer (2.06 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 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 2.01–2.08 Å. There are six 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. In the fifth 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 sixth 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 three 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 KO12 cuboctahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the third 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 49–50°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, two Fe, and one H atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, two Fe, and one H atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Fe and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Fe and one H atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Fe, and one H atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Fe, and one H 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 single-bond geometry to one S atom. In the fifteenth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeH8(SO6)2 by Materials Project

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.

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