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DOE OSTI2020

Materials Data on Ru3C10I2O9 by Materials Project

RuC(RuC2O2I)2(CO)5 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of twenty formaldehyde molecules; four RuC clusters; and two RuC2O2I sheets oriented in the (0, 0, 1) direction. In each RuC cluster, Ru4+ is bonded in a distorted single-bond geometry to one C+0.80+ atom. The Ru–C bond length is 1.77 Å. C+0.80+ is bonded in a single-bond geometry to one Ru4+ atom. In each RuC2O2I sheet, there are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded in a 5-coordinate geometry to two I1- atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–I bond lengths. In the second Ru4+ site, Ru4+ is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (2.81 Å) and one longer (2.83 Å) Ru–I bond lengths. There are four inequivalent C+0.80+ sites. In the first C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.80+ site, C+0.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.82 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and one I1- atom. The O–I bond length is 3.61 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and two I1- atoms. There are one shorter (3.57 Å) and one longer (3.89 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.80+ and three I1- atoms. There are a spread of O–I bond distances ranging from 3.74–3.90 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to two Ru4+ and four O2- atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two Ru4+ and three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru4C12N2O13 by Materials Project

Ru4N2O(CO)12 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and four Ru4N2O clusters. In each Ru4N2O cluster, there are four inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.93 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two N3- atoms. There are one shorter (2.06 Å) and one longer (2.20 Å) Ru–N bond lengths. In the third Ru2+ site, Ru2+ is bonded in a distorted L-shaped geometry to two N3- atoms. There are one shorter (2.06 Å) and one longer (2.21 Å) Ru–N bond lengths. In the fourth Ru2+ site, Ru2+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.93 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ru2+ and one O2- atom. The N–O bond length is 1.21 Å. In the second N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ru2+ atoms. O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4NClO5 by Materials Project

NH3OHClO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight hydroxyammonium molecules and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B6H10C2SBr by Materials Project

B5C2H10SBBr crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight bromoborane molecules and four B5C2H10S clusters. In each B5C2H10S cluster, there are ten inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a single-bond geometry to two B and one H1+ atom. Both B–B bond lengths are 1.77 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. There is one shorter (1.76 Å) and two longer (1.77 Å) B–B bond length. The B–S bond length is 1.92 Å. In the seventh B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. The B–B bond length is 1.77 Å. The B–S bond length is 1.92 Å. In the tenth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–H bond length is 1.20 Å. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the second C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the third C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the fourth C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one B and two C+3.50- atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one B and two C+3.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH18N6(ClO)3 by Materials Project

Co(NH3)6ClO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrochloric acid molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu(ClO7)2 by Materials Project

CuO6(ClO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of six copper;hexahydrate molecules and twelve ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NCl2O11 by Materials Project

(NO2)2O2(ClO4)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; four water molecules; and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.52 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(IO8)2 by Materials Project

MgO6(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;dihydroxide;tetrahydrate molecules and two O5I clusters. In each O5I cluster, there are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.90 Å. In the second O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.93 Å. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.87 Å. In the fourth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) O–I bond lengths. I is bonded to six O atoms to form edge-sharing IO6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgN4(ClO4)2 by Materials Project

Hg(N2)2(ClO4)2 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four mercury molecules, and eight ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg6(N3O13)2 by Materials Project

MgO6(Hg3O)2(NO3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one magnesium;dihydroxide;tetrahydrate molecule, six nitric acid molecules, and two Hg3O clusters. In each Hg3O cluster, there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. In the third Hg site, Hg is bonded in a single-bond geometry to one O atom. The Hg–O bond length is 2.15 Å. O is bonded in a trigonal planar geometry to three Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2BH18C31SO3F23 by Materials Project

B(C)4(CH3)6Si2SO3(CF)20CF3 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two boron molecules, two fluoroform molecules, forty fluoromethane molecules, eight methane molecules, twelve methane molecules, and two Si2SO3 clusters. In each Si2SO3 cluster, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.84 Å. In the second Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.85 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.43 Å) and two 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 bent 120 degrees geometry to one Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and 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 AsS4N3 by Materials Project

N2NSAs(S)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four nitrogen molecules; four NSAs clusters; and two S ribbons oriented in the (0, 1, 0) direction. In each NSAs cluster, As5+ is bonded in a distorted single-bond geometry to one N1+ atom. The As–N bond length is 1.68 Å. N1+ is bonded in a distorted linear geometry to one As5+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded in a single-bond geometry to one N1+ atom. In each S ribbon, there are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent S2- atoms. Both S–S bond lengths are 2.04 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NClO4 by Materials Project

NClO4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CIN2O7 by Materials Project

N2COIO6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four formaldehyde molecules, and four IO6 clusters. In each IO6 cluster, there are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.89 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.91 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.92 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.91 Å. I5+ is bonded in an octahedral geometry to six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClO5 by Materials Project

O2(ClO4)2 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClO6 by Materials Project

O2ClO4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four oxygen molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H26AuC9Cl3O4 by Materials Project

AuC2H6(P(CH3)3)2CH2Cl2ClO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four dichloromethane molecules, four dimethylgold molecules, eight trimethylphosphine molecules, and four ClO4 clusters. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnC8(Br2N)2 by Materials Project

MnBr4CC4NC3N is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; four tetrabromomanganese molecules; and four C4N clusters. In each C4N cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.56 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.56 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.68 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms.

36 MATERIALS SCIENCE↗