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At least 163 records · Page 9
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DOE OSTI2020

Materials Data on H2Pb4SO8 by Materials Project

(H(PbO)2)2SO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two sulfuric acid molecules and one H(PbO)2 ribbon oriented in the (0, 1, 0) direction. In the H(PbO)2 ribbon, there are four inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.37 Å. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.71 Å. In the third Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.43 Å. In the fourth Pb4+ site, Pb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.34 Å) and two longer (2.40 Å) Pb–O bond lengths. 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one H1+ atom. In the second O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one H1+ atom. In the fourth O2- site, O2- is bonded to four Pb4+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H10S(NO)4 by Materials Project

(NH2)2N2H6SO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and four azane; sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4H10SO12 by Materials Project

Cu4H5O6(H2O)2HSO4 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two sulfuric acid molecules; four water molecules; and one Cu4H5O6 sheet oriented in the (1, 0, 0) direction. In the Cu4H5O6 sheet, there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the third Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.03 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.48 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Cu2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H24C8S(NO2)2 by Materials Project

(C4H12N)2SO4 is Silicon tetrafluoride-derived structured and crystallizes in the tetragonal P4_2/nmc space group. The structure is zero-dimensional and consists of two sulfuric acid molecules and four tetramethylammonium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H13S2N3O8 by Materials Project

(NH4)3H(SO4)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve ammonium molecules and four sulfate, hydrogen, compd. with sulfuric acid (1:1) molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH20S2(NO7)2 by Materials Project

Cu(H5O3)2(NH4)2H2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four hydrogen molecules, four sulfuric acid molecules, and two Cu(H5O3)2 clusters. In each Cu(H5O3)2 cluster, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.37 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 1.01 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2H12S(NO)4 by Materials Project

(Ag(NH3)2)2SO4 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two sulfuric acid molecules and four Ag(NH3)2 clusters. In each Ag(NH3)2 cluster, Ag1+ is bonded in a linear geometry to two equivalent N1- atoms. Both Ag–N bond lengths are 2.14 Å. N1- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMn6Al3H42(SO19)2 by Materials Project

Na(H2O)6(Mn2Al(HO)6)3(H2O)6(SO4)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three sodium;hexahydrate molecules; six sulfuric acid molecules; eighteen water molecules; and three Mn2Al(HO)6 sheets oriented in the (0, 0, 1) direction. In each Mn2Al(HO)6 sheet, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share edges with three equivalent MnO6 octahedra and edges with three AlO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.19–2.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share edges with six equivalent MnO6 octahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Al–O bond length. In the second Al site, Al is bonded to six equivalent O atoms to form AlO6 octahedra that share edges with six equivalent MnO6 octahedra. All Al–O bond lengths are 1.93 Å. There are three 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 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Mn, one Al, and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiH24C2S2(N3O7)2 by Materials Project

Ni(H2O)6(CN3H6)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules, two nsvfpfuroxfzjs-uhfffaoysa-n molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H13S2N3O8 by Materials Project

(NH4)3H(SO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of twelve ammonium molecules and four sulfate, hydrogen, compd. with sulfuric acid (1:1) molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH20S2(NO7)2 by Materials Project

Zn(H5O3)2(NH4)2(HSO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonium molecules, four sulfuric acid molecules, and two Zn(H5O3)2 clusters. In each Zn(H5O3)2 cluster, Zn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.60 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Zn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAl(SO10)2 by Materials Project

RbO6AlO6(SO4)2 is Cyanogen Chloride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight sulfuric acid molecules, four AlO6 clusters, and four RbO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Al atom. In each RbO6 cluster, Rb is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Rb–O bond lengths are 3.11 Å. O is bonded in a distorted single-bond geometry to one Rb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H11S2N3O7 by Materials Project

(NH4)2NH3SO3SO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight ammonium molecules, four sulfuric acid molecules, and four NH3SO3 clusters. In each NH3SO3 cluster, N+2.33+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. The N–S bond length is 1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. S2- is bonded in a distorted tetrahedral geometry to one N+2.33+ and three O2- atoms. All S–O bond lengths are 1.45 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to 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 single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeS2NO20 by Materials Project

FeO6NO6(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four chebi:30649 molecules, eight sulfuric acid molecules, and four NO6 clusters. In each NO6 cluster, N is bonded in a distorted octahedral geometry to six equivalent O atoms. All N–O bond lengths are 1.57 Å. O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCr(SO10)2 by Materials Project

RbCrO12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight sulfuric acid molecules and one RbCrO12 framework. In the RbCrO12 framework, Rb is bonded in a distorted cuboctahedral geometry to six equivalent O atoms. All Rb–O bond lengths are 3.20 Å. Cr is bonded in an octahedral geometry to six equivalent O atoms. All Cr–O bond lengths are 2.10 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a water-like geometry to one Rb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on US2O13 by Materials Project

UO5(SO4)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight sulfuric acid molecules and four UO5 ribbons oriented in the (1, 0, 0) direction. In each UO5 ribbon, U is bonded in a 4-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.80–2.85 Å. There are four 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 linear geometry to two equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgC2S2(N3O7)2 by Materials Project

MgO6(CN3)2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidine molecules, two magnesium;dihydroxide;tetrahydrate molecules, and four sulfuric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSO10 by Materials Project

CoO6SO4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight cobalt;hexahydrate molecules and eight sulfuric acid molecules.

36 MATERIALS SCIENCE↗