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All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Rates of oxidative weathering on the surface of Mars

A model of acid weathering is proposed for the iron-rich basalts on Mars. Aqueous oxidation of iron sulfides released SO4(2-) and H(+) ions that initiated the dissolution of basaltic ferromagnesian silicates and released Fe(2+) ions. The Fe(2+) ions eventually underwent ferrolysis reactions and produced insoluble hydrous ferric oxide phases. Measurements of the time-dependence of acid weathering reactions show that pyrrhotite is rapidly converted to pyrite plus dissolved ferrous iron, the rate of pyrite formation decreasing with rising pH and lower temperatures. On Mars, oxidation rates of dissolved Fe(2+) ions in equatorial melt-waters in contact with the atmosphere are estimated to lie in the range 0.3-3.0 ppb Fe/yr over the pH range 2 to 6. Oxidation of Fe(2+) ions is estimated to be extremely slow in brine eutectic solutions that might be present on Mars and to be negligible in the frozen regolith.

Burns, Roger G.↗
DOE OSTI2020

Materials Data on Fe3H28(S2O15)2 by Materials Project

Fe(H2O)6(FeH8(SO6)2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one iron hexahydrate molecule and one FeH8(SO6)2 sheet oriented in the (0, 0, 1) direction. In the FeH8(SO6)2 sheet, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are eight 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 (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third 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 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 0.99 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 (1.65 Å) H–O bond length. In the seventh 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 eighth 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 a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of S–O bond distances ranging from 1.47–1.52 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 32°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S6+ atom. 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 single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.67+ and one S6+ atom. 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 distorted trigonal planar geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Fe+2.67+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe+2.67+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe+2.67+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.67+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A new high voltage alluaudite sodium battery insertion material

Large-scale stationary storage forms a key sector that can be economically served by sodium-ion batteries. In realizing practical sodium-ion batteries, discovery and development of novel cathodes is essential. In this spirit, alluaudite-type Na 2 Fe 2 (SO 4 ) 3 was reported in 2014 to have the highest Fe 3+ /Fe 2+ redox potential (~3.8 V vs. Na). This finding led to reports on various PO4 3– and SO4 2– based alluaudite compounds exhibiting high energy densities. In 2017, MoO 4 2– based alluaudite, Na 2.67 Mn 1.67 (MoO 4 ) 3 , was found as a 3.45 V cathode material. Exploring molybdenum chemistry further, this work reports alluaudite type Na 3.36 Co 1.32 (MoO 4 ) 3 (NCMo) as a novel versatile electroactive cathode for Li-ion and Na-ion batteries. It was synthesized by a wet solution-combustion route with a restricted annealing duration of 1 min at 600 °C. Calorimetric study revealed the formation enthalpy from component oxides (ΔH° f,ox = –575.49 ± 7.75 kJ/mol) to be highly exothermic. Unlike the sulfate class of alluaudites, this material is highly stable in air and moisture (ΔH ds = 537.42 ± 0.78 kJ/mol). Having an ionic conductivity of 6.065 × 10 –8 S/cm (at 50 °C), it offers a pseudo two-dimensional Na + migration pathway. Without any material optimization, NCMo was found to work as a high-voltage insertion cathode (ca. 4.0 V vs. Na/Na + and 4.1 V vs. Li/Li + ) in sync with theoretically predicted potential of 3.98 V (vs. Na/Na + ). Ex-situ X-ray diffraction and photoelectron spectroscopy studies revealed the occurrence of solid-solution redox mechanism solely involving Co 3+ /Co 2+ redox centre. Finally, it benchmarks Na 3.36 Co 1.32 (MoO 4 ) 3 as a novel electrochemically active Mo-based alluaudite-type polyanionic cathode insertion material.

25 ENERGY STORAGE↗
DOE OSTI2024

Silicate coprecipitation reduces green rust crystal size and limits dissolution-precipitation during air oxidation

Green rusts (GR) are mixed-valence iron (Fe) hydroxides which form in reducing redox environments like riparian and wetland soils and shallow groundwater. In these environments, silicon (Si) can influence Fe oxides’ chemical and physical properties but its role in GR formation and subsequent oxidative transformation have not been studied starting at initial nucleation. Green rust sulfate [GR(SO 4 )] and green rust carbonate [GR(CO 3 )] were both coprecipitated from salts by base titration in increasing % mol Si (0, 1, 10, and 50). The minerals were characterized before and after rapid (24 h) aqueous air-oxidation by x-ray diffraction (XRD), scanning electron microscopy (SEM), Fe extended x-ray absorption fine structure spectroscopy (EXAFS), and N 2 -BET surface area. Results showed that only GR(SO4) or GR(CO3) was formed at every tested Si concentration. Increasing % mol Si caused decreased plate size and increased surface area in GR(CO3) but not GR(SO4). GR plate basal thickness was not changed at any condition indicating a lack of Si interlayering. Air oxidation of GR(SO4) at all % mol Si contents transformed by dissolution and reprecipitation into lepidocrocite and goethite, favoring ferrihydrite with higher % Si content. Air oxidation of GR(CO3) transformed into magnetite and goethite but increasing Si caused GR to oxidize while retaining its hexagonal plate structure via solid-state oxidation. Our results indicate that Si has the potential to cause GR to form in smaller particles and upon air oxidation, Si can either stabilize the plate structure or alter transformation to ferrihydrite.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH4(SO5)2 by Materials Project

FeH4(SO5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one FeH4(SO5)2 ribbon oriented in the (0, 0, 1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 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 43°. 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 two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. 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 distorted trigonal planar geometry to one Fe and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to one H and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a bent 150 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 distorted trigonal non-coplanar geometry to one Fe and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe2H28(S2O15)2 by Materials Project

(FeH8(SO6)2)2Zn(H2O)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one FeH8(SO6)2 sheet oriented in the (0, 0, 1) direction and one zinc hexahydrate molecule. In the FeH8(SO6)2 sheet, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are eight 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 (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the seventh 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 (1.68 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. 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 34°. 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 32°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. 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 distorted trigonal planar geometry to two H1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Fe2(SO4)3 by Materials Project

K2Fe2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.41 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.19 Å. 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. There are three shorter (2.12 Å) and three longer (2.14 Å) Fe–O bond lengths. 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 (2.14 Å) and three longer (2.17 Å) Fe–O bond lengths. S+5.33+ 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 15–52°. 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 bent 150 degrees geometry to three K1+, one Fe3+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one S+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3S2O15 by Materials Project

(Fe3(SO7)2)2O2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three water molecules and three Fe3(SO7)2 sheets oriented in the (0, 0, 1) direction. In each Fe3(SO7)2 sheet, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Fe–O bond distances ranging from 1.90–2.06 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 three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.46 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 three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are six 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 bent 120 degrees geometry to one Fe and 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 150 degrees geometry to two equivalent Fe atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Fe2(SO4)3 by Materials Project

Fe2Tl2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. 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. There are three shorter (2.14 Å) and three longer (2.15 Å) Fe–O bond lengths. 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 (2.16 Å) and three longer (2.17 Å) Fe–O bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Tl–O bond distances ranging from 2.97–3.52 Å. S+5.33+ 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 13–49°. 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 bent 150 degrees geometry to one Fe3+, one Tl1+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, three Tl1+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Tl1+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two Tl1+, and one S+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlFe3(SO7)6 by Materials Project

(Fe(SO5)2)3AlO6(O2)3 crystallizes in the trigonal P-31c space group. The structure is zero-dimensional and consists of six oxygen molecules, two AlO6 clusters, and two Fe(SO5)2 clusters. In each AlO6 cluster, Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.84 Å. O is bonded in a single-bond geometry to one Al atom. In each Fe(SO5)2 cluster, there are two inequivalent Fe sites. In the first 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 (1.79 Å) and three longer (1.95 Å) Fe–O bond length. In the second 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 2.01 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedral tilt angles are 45°. 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 distorted 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 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 Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSO8 by Materials Project

(Fe2S2O13)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two oxygen molecules; two water molecules; and one Fe2S2O13 ribbon oriented in the (1, 0, 0) direction. In the Fe2S2O13 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 and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.01 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 1.94–2.39 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 FeO5 trigonal bipyramid. 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 two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.29 Å. 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 distorted bent 120 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Fe and 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 150 degrees geometry to one Fe and one S atom. In the eleventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2(SO7)3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe3(SO7)2 by Materials Project

KFe3(SO7)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Fe–O bond distances ranging from 1.84–2.11 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 three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.45 Å) and three longer (1.51 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 three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are six 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 2-coordinate geometry to one K, one Fe, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Fe atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Fe2(SO4)3 by Materials Project

Rb2Fe2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to fifteen O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.52 Å. 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. There are three shorter (2.14 Å) and three longer (2.15 Å) Fe–O bond lengths. In the second 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 2.16 Å. S+5.33+ 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 13–48°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one S+5.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Rb1+, one Fe3+, and one S+5.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one S+5.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Fe3+, and one S+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe(SO8)2 by Materials Project

FeZn(SO7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four oxygen molecules and two FeZn(SO7)2 ribbons oriented in the (1, 0, 0) direction. In each FeZn(SO7)2 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.80–1.99 Å. Zn is bonded in a trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.02 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are fourteen 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 Fe atom. In the third O site, O is bonded in a bent 150 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 Zn and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the seventh O site, O is bonded in a single-bond geometry to 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 bent 150 degrees geometry to two Fe atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Zn 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 O atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Pb(SO7)2 by Materials Project

Fe3Pb(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. 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 PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (1.88 Å) and two longer (2.12 Å) Fe–O bond lengths. Pb is bonded to twelve O atoms to form distorted PbO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.78 Å) and six longer (2.86 Å) Pb–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent PbO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.44 Å) and three longer (1.51 Å) S–O bond length. There are three 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 distorted bent 120 degrees geometry to one Fe, one Pb, and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Fe and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFe(SO8)2 by Materials Project

FeZn(SO7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two FeZn(SO7)2 ribbons oriented in the (1, 0, 0) direction. In each FeZn(SO7)2 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–O bond distances ranging from 1.82–2.19 Å. Zn is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.84–2.57 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded in a trigonal planar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.42–1.46 Å. There are fourteen 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 Fe atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. 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 single-bond geometry to one Zn atom. In the eighth O site, O is bonded in a single-bond geometry to one Zn atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMgFe(SO4)3 by Materials Project

NaMgFe(SO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.54 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.53 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.11 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.10 Å. 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 SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. There are six inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. 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 MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. 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 bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom.

36 MATERIALS SCIENCE↗