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DOE OSTI2020

Materials Data on Al12Ga(S2O33)2 by Materials Project

GaAl12O50(SO4)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of sixteen sulfuric acid molecules and one GaAl12O50 framework. In the GaAl12O50 framework, Ga is bonded to four equivalent O atoms to form GaO4 tetrahedra that share corners with twelve equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ga–O bond lengths are 2.08 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GaO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Ga and three equivalent Al atoms to form corner-sharing OAl3Ga tetrahedra. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a trigonal planar geometry to three equivalent O atoms. All O–O bond lengths are 1.68 Å. In the fifth O site, O is bonded in a distorted L-shaped geometry to two equivalent Al and one O atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Al and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on H4CS(NO)2 by Materials Project

H2NCNHSO2H crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1mvgyg molecules and one sulfate, hydrogen, compd. with sulfuric acid (1:1) molecule.

36 MATERIALS SCIENCE↗
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Materials Data on NiSO10 by Materials Project

NiO6SO4 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four NiO6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.81–1.86 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuH38C12(S4O7)2 by Materials Project

Cu(SO)6(CH3)12(HSO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve methane molecules; one sulfate, hydrogen, compd. with sulfuric acid (1:1) molecule; and one Cu(SO)6 cluster. In the Cu(SO)6 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.46 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.52 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Al4SO18 by Materials Project

(Al8O21)2(SO4)4(O2)7 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four oxygen molecules; four sulfuric acid molecules; two trioxidane molecules; and one Al8O21 sheet oriented in the (1, 0, -1) direction. In the Al8O21 sheet, there are eight inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form a mixture of edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the second Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the third Al site, Al is bonded to six O atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Al–O bond distances ranging from 1.84–1.94 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO5 trigonal bipyramid and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. In the fifth Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.92 Å. In the sixth Al site, Al is bonded to six O atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Al–O bond distances ranging from 1.83–1.96 Å. In the seventh Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.74–1.82 Å. In the eighth Al site, Al is bonded to five O atoms to form distorted corner-sharing AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the seventh O site, O is bonded in a water-like geometry to two Al atoms. In the eighth O site, O is bonded in a water-like geometry to two Al atoms. In the ninth O site, O is bonded in a water-like geometry to two Al atoms. In the tenth O site, O is bonded in a water-like geometry to two Al atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. The O–O bond length is 1.53 Å. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Al atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Al and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to two Al atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one Al atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-first O site, O is bonded in a single-bond geometry to one Al atom.

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Materials Data on S(NO2)2 by Materials Project

N2SO4 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
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Materials Data on SI3O10 by Materials Project

SO4(O2I)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of eight sulfuric acid molecules and four O2I ribbons oriented in the (0, 1, 0) direction. In each O2I ribbon, there are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.91 Å) and one longer (2.12 Å) O–I bond lengths. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.16 Å) O–I bond lengths. In the fourth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.92 Å) and one longer (2.10 Å) O–I bond lengths. In the fifth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.93 Å) and one longer (2.10 Å) O–I bond lengths. In the sixth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.90 Å) and one longer (2.13 Å) O–I bond lengths. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.78 Å. In the ninth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the tenth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.87 Å) and one longer (2.23 Å) O–I bond lengths. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two I atoms. There are one shorter (1.89 Å) and one longer (2.17 Å) O–I bond lengths. There are six inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the second I site, I is bonded in a rectangular see-saw-like geometry to four O atoms. In the third I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three O atoms. In the fifth I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to three O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BeSO8 by Materials Project

BeO4SO4 is Halite, Rock Salt-like structured and crystallizes in the tetragonal I4/mcm space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four BeO4 clusters. In each BeO4 cluster, Be is bonded in a square co-planar geometry to four equivalent O atoms. All Be–O bond lengths are 1.72 Å. O is bonded in a single-bond geometry to one Be atom.

36 MATERIALS SCIENCE↗
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Materials Data on NiSO11 by Materials Project

NiO7SO4 is Modderite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four sulfuric acid molecules and four NiO7 clusters. In each NiO7 cluster, Ni is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ni–O bond distances ranging from 1.65–2.19 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ni and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ni and one O atom. The O–O bond length is 1.27 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Ni and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Ni atom.

36 MATERIALS SCIENCE↗
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Materials Data on HCS(OF)3 by Materials Project

CF3SO3H crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four sulfurous acid molecules.

36 MATERIALS SCIENCE↗
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Materials Data on US2O17 by Materials Project

UO7(SO4)2O2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two oxygen molecules, four sulfuric acid molecules, and two UO7 clusters. In each UO7 cluster, U is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.82–2.38 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
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Materials Data on H12OsSN4O7 by Materials Project

(OsH12(N2O)2)2(SO4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfuric acid molecules, four water molecules, and four OsH12(N2O)2 clusters. In two of the OsH12(N2O)2 clusters, Os8+ is bonded in an octahedral geometry to four N1- and two equivalent O2- atoms. All Os–N bond lengths are 2.14 Å. Both Os–O bond lengths are 1.75 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a single-bond geometry to one Os8+ atom. In two of the OsH12(N2O)2 clusters, Os8+ is bonded in an octahedral geometry to four N1- and two equivalent O2- atoms. All Os–N bond lengths are 2.14 Å. Both Os–O bond lengths are 1.75 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. O2- is bonded in a single-bond geometry to one Os8+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on MgH22SO15 by Materials Project

Mg(H2O)6(H2O)5SO4 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules, two sulfuric acid molecules, and ten water molecules.

36 MATERIALS SCIENCE↗
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Materials Data on NaAl(SO10)2 by Materials Project

NaO6AlO6(SO4)2 is Heusler-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four sodium;hydroxide;pentahydrate molecules, eight sulfuric acid molecules, and four AlO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.88 Å. O is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca4AlSiH24SO16F13 by Materials Project

Ca4AlSiH24O12F13SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four sulfuric acid molecules and one Ca4AlSiH24O12F13 framework. In the Ca4AlSiH24O12F13 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.44 Å. There are a spread of Ca–F bond distances ranging from 2.27–2.44 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.44 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.51 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.82 Å) and four longer (1.83 Å) Al–F bond length. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.71 Å) and four longer (1.72 Å) Si–F bond length. There are twelve 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 one O2- atom. The H–O bond length is 0.99 Å. 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. In the ninth 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 tenth 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 eleventh 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 twelfth 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a tetrahedral geometry to four Ca2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom.

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Materials Data on Ca3SiS2O25 by Materials Project

Ca3SiO18SO3SO4 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two sulfur trioxide molecules; two sulfuric acid molecules; and one Ca3SiO18 ribbon oriented in the (0, 1, 0) direction. In the Ca3SiO18 ribbon, there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.74 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.73 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.75 Å. Si is bonded in an octahedral geometry to six O atoms. There is three shorter (1.78 Å) and three longer (1.79 Å) Si–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the second O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the third O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the fourth O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the sixth O site, O is bonded to two Ca, one Si, and one O atom to form a mixture of distorted edge and corner-sharing OCa2SiO tetrahedra. The O–O bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted water-like geometry to one Ca and one O atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Ca and one O atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Ca and one O atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom.

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Materials Data on TeH6S(NO5)2 by Materials Project

N2Te(OH)6SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four sulfuric acid molecules, and four Te(OH)6 clusters. In each Te(OH)6 cluster, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.93 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AlS2NO20 by Materials Project

(AlO12)2N2(SO4)4 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four ammonia molecules, eight sulfuric acid molecules, and four AlO12 clusters. In each AlO12 cluster, Al is bonded in an octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.96 Å. There are two 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 1.26 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom.

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