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DOE OSTI2020

Materials Data on Na3Fe(SO4)3 by Materials Project

Na3Fe(SO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–3.02 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.00 Å. 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 33–45°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeH9(SO6)2 by Materials Project

FeH9(SO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are four shorter (1.99 Å) and two longer (2.10 Å) Fe–O bond lengths. 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 linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 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 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 fifth 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 42–44°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are seven 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 bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh 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 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 NaFe3H6(SO7)2 by Materials Project

NaFe3H6(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are six shorter (2.73 Å) and six longer (2.99 Å) Na–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 NaO12 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 NaO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.48 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 distorted single-bond geometry to one Na1+, two equivalent Fe3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3H10S2NO14 by Materials Project

Fe3H6(SO7)2NH4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ammonium molecules and three Fe3H6(SO7)2 sheets oriented in the (0, 0, 1) direction. In each Fe3H6(SO7)2 sheet, Fe3+ is bonded to six O2- 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 45–46°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 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 0.98 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 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. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3H9S2O15 by Materials Project

Fe3H6(SO7)2H3O crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three hydrogen hydrate molecules and three Fe3H6(SO7)2 sheets oriented in the (0, 0, 1) direction. In each Fe3H6(SO7)2 sheet, Fe3+ is bonded to six O2- 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 47–49°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 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 0.98 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 octahedral tilt angles are 48°. There is one shorter (1.47 Å) and three 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 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ 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 single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFeH8(SO6)2 by Materials Project

LiFeH8(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.57 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 two equivalent SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.11 Å. In the second Fe3+ site, Fe3+ 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 1.95–2.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.61 Å) H–O bond length. In the third 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 (1.64 Å) H–O bond length. 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 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 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.52 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 18°. There is one shorter (1.46 Å) and three 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 a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. 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 distorted water-like geometry to one Fe3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and 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 bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one H1+, 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 distorted bent 150 degrees geometry to one Li1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSClO10 by Materials Project

(FeSO7Cl)2(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six oxygen molecules and four FeSO7Cl clusters. In each FeSO7Cl cluster, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.61–1.89 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.57 Å. There are seven 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 single-bond geometry to one S atom. In the fourth O site, O is bonded in a water-like geometry to one Fe and one Cl atom. The O–Cl bond length is 1.63 Å. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a single-bond geometry to one Fe atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. Cl is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2S3(NO6)2 by Materials Project

Fe2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Fe2(SO4)3 framework. In the Fe2(SO4)3 framework, there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Fe3+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe(SO6)2 by Materials Project

KFe(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.69–3.34 Å. Fe is bonded to five O 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 1.81–2.11 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 two equivalent FeO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 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 is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Fe, and one S atom. In the second O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. 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 single-bond geometry to two equivalent K 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 single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to two equivalent K atoms. In the eighth O site, O is bonded in a distorted 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 K and one Fe atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Fe3(S3O19)2 by Materials Project

K2Fe3(S3O14)2(O2)5 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of four ac1o0v2m molecules and one K2Fe3(S3O14)2 framework. In the K2Fe3(S3O14)2 framework, there are two inequivalent K sites. In the first K site, K is bonded to six equivalent O atoms to form distorted KO6 octahedra that share corners with six equivalent SO4 tetrahedra. All K–O bond lengths are 2.79 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.89 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a single-bond geometry to one Fe 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 distorted single-bond geometry to one K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S 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 MgFe4H42(S3O23)2 by Materials Project

MgFe4H30(S3O20)2(H2O)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of six water molecules and one MgFe4H30(S3O20)2 sheet oriented in the (0, 0, 1) direction. In the MgFe4H30(S3O20)2 sheet, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with three SO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. There are fifteen 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 one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.77 Å) H–O bond length. In the ninth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the tenth 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 eleventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth 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 thirteenth 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 fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.69 Å) H–O bond length. In the fifteenth 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 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of S–O bond distances ranging from 1.47–1.52 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 41–52°. There are a spread of S–O bond distances ranging from 1.48–1.51 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 34–49°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one S 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 distorted single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to 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 1-coordinate geometry to two H and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one H and 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 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 distorted trigonal planar geometry to two Fe and one H atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Fe and two H atoms. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Fe and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Mg and two H atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Fe and two H atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3FeS2(O4F)2 by Materials Project

Na3Fe(SO4)2F2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.44–2.56 Å. The Na–F bond length is 2.37 Å. In the second Na1+ site, Na1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form distorted NaO2F4 pentagonal pyramids that share corners with two equivalent FeO4F2 octahedra, corners with two equivalent SO4 tetrahedra, an edgeedge with one FeO4F2 octahedra, and edges with two equivalent NaO2F4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 48°. Both Na–O bond lengths are 2.32 Å. There are two shorter (2.39 Å) and two longer (2.45 Å) Na–F bond lengths. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with two equivalent NaO2F4 pentagonal pyramids, corners with four equivalent SO4 tetrahedra, and an edgeedge with one NaO2F4 pentagonal pyramid. There are two shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. Both Fe–F bond lengths are 1.95 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO4F2 octahedra and a cornercorner with one NaO2F4 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–43°. 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 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. F1- is bonded to three Na1+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing FNa3Fe tetrahedra.

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 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 K3Na8FeH12S6(NO18)2 by Materials Project

K3Na8FeH12S6(NO18)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three K3Na8FeH12S6(NO18)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.05 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent SO4 tetrahedra and a faceface with one FeO6 octahedra. There are three shorter (2.35 Å) and three longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.87 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent NaO6 octahedra. All Fe–O bond lengths are 2.03 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 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 a cornercorner with one NaO6 octahedra and a cornercorner with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Na1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one N5+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS2002

Distinguishing Indigenous from Contaminating Microorganisms in Rock Samples from a Deep Au Mine in South Africa

The concentration and distribution of microbial biomass within deep subsurface rock strata is not well known To date, most analyses are from water samples and a few cores. Hand samples, block samples and cores from an actively mined Carbon Leader ore zone at 3.2 kilometers depth were collected for microbial analyses. The Carbon Leader was comprised of quartz, S-bearing aromatic hydrocarbons, Fe(III) oxyhydroxides, sulfides, uraninite, Au and minor amounts of sulfate. The porosity of the ore was 1% and the maximum pore throat diameter was less than 0.1 microns; whereas, the porosity of the adjacent quartzite was .02 to .9% with a maximum pore throat diameter of 0.9 microns. Rhodamine dye, fluorescent microspheres, microbial enrichments, autoradiography, phospholipid fatty acid (PLEA) and 16S rDNA analyses were performed on these rock samples and the mining water. The date indicate that the levels of solute contamination less than 0.01% for pared rock samples. Despite this low level of contamination, PLEA, microbial enrichment, DNA and tracer analyses and calculations indicate that most of the viable microorganisms in the Carbon Leader represent gram negative aerobic heterotrophs and ammonia oxidizers that are phylogenetically identical or closely related to service water microorganisms. These microbial contaminants probably infiltrated the low permeability rock through mining-induced microfractures. Geochemical data also detected drilling water in a fault zone approx. 1 meter behind the rock face encountered during coring. The mining induced macrofractures that are common at these great depths act as pathways for the drilling water borne microorganisms into the lower temperature zone that extends several meters into rock strata from the rock face. Combined PLEA and T- RFLP analyses of the service water and Carbon Leader samples indicate that the concentration of indigenous microorganisms was less than 10(exp 2) cells/gram. Such a low concentrations result from the submicron pore throat diameters. PLFA. SO4-35 autoradiography and tracer analyses indicate that the bounding quartzite contains thermophilic sulfate reducing bacteria at 10(exp 3) cells/gram that are not attributable to drilling water contamination. The microorganisms may be surviving on sulfate generated by oxidation of sulfide by radiolytic reactions resulting from the high U concentration in the ore zone. The presence of up to 8,000 ppm of Fe(III) oxyhydroxides in the host rock will also act to recycle sulfide generated by the sulfate reducing bacteria into sulfate. The activity of these sulfate-reducing bacteria may be enhanced by mining induced fracturing which can propagate up to 40 meters into virgin rock where the temperatures are ca. 50 C, and decrepitate of sulfate rich fluid inclusions. In ultra deep mines, judicious application of tracers and multiple microbial characterization techniques can distinguish microbial contamination caused by the near field fracturing and drilling water migration from the indigenous microbial communities in rock strata. The importance of far field fracturing on indigenous microbial communities, however, remains unknown.

Onstott, T. C.↗