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DOE OSTI2020

Materials Data on As4N2Cl2O7 by Materials Project

N2As4O7Cl2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of two hydrochloric acid molecules; one As4O7 sheet oriented in the (0, 0, 1) direction; and one N2 sheet oriented in the (0, 0, 1) direction. In the As4O7 sheet, As5+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As5+ and two equivalent O2- atoms. Both O–O bond lengths are 3.12 Å. In the second O2- site, O2- is bonded to twelve equivalent O2- atoms to form edge-sharing OO12 cuboctahedra. In the N2 sheet, N2- is bonded in a distorted trigonal planar geometry to three equivalent N2- atoms. All N–N bond lengths are 3.08 Å.

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Materials Data on Mg2C3ClO15 by Materials Project

(Mg2(CO5)3)2Cl2 is Halite, Rock Salt structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of six hydrochloric acid molecules and six Mg2(CO5)3 clusters. In each Mg2(CO5)3 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are three shorter (2.03 Å) and three longer (2.16 Å) Mg–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one C atom. In the third O site, O is bonded in a single-bond geometry to one Mg atom.

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Materials Data on H13RuN5(ClO)2 by Materials Project

RuN5H13O2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four RuN5H13O2 clusters. In each RuN5H13O2 cluster, Ru2+ is bonded in an octahedral geometry to five N+1.80- and one O2- atom. There are a spread of Ru–N bond distances ranging from 1.75–2.14 Å. The Ru–O bond length is 1.98 Å. There are three inequivalent N+1.80- sites. In the first N+1.80- site, N+1.80- is bonded in a linear geometry to one Ru2+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+1.80- site, N+1.80- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+1.80- site, N+1.80- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are seven 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 N+1.80- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.80- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.80- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ru2+ and one H1+ atom.

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Materials Data on Al13Si5ClO38 by Materials Project

(Al13Si5O38)2Cl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Al13Si5O38 framework. In the Al13Si5O38 framework, there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Al–O bond distances ranging from 1.79–1.96 Å. In the second Al site, Al is bonded to four equivalent O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–O bond lengths are 1.83 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four equivalent O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded to four Al atoms to form distorted corner-sharing OAl4 tetrahedra. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms.

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Materials Data on CoH15N6(ClO)2 by Materials Project

(CoN4H9OCl)2(H2)3(NH2NO)2(HCl)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrazino alcohol molecules, four hydrochloric acid molecules, eight hydrogen molecules, and four CoN4H9OCl clusters. In each CoN4H9OCl cluster, Co3+ is bonded in a 6-coordinate geometry to three N2-, two H1+, and one O2- atom. There are a spread of Co–N bond distances ranging from 1.95–2.11 Å. There is one shorter (1.92 Å) and one longer (1.97 Å) Co–H bond length. The Co–O bond length is 2.03 Å. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one N2- and two H1+ atoms. The N–N bond length is 1.34 Å. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N2- site, N2- is bonded in a distorted L-shaped geometry to one Co3+ and one N2- atom. The N–N bond length is 1.25 Å. In the third N2- site, N2- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N2- site, N2- is bonded in a distorted trigonal planar geometry to one Co3+ and two N2- atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to one Co3+ and one H1+ atom. The H–H bond length is 0.78 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh 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 eighth H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co3+ and one H1+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.02 Å. The H–Cl bond length is 1.98 Å. O2- is bonded in a distorted water-like geometry to one Co3+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one H1+ atom.

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Materials Data on Bi12Rh3Cl2 by Materials Project

(RhBi4)3Cl2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional and consists of sixteen hydrochloric acid molecules and one RhBi4 framework. In the RhBi4 framework, there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.84–2.96 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (2.85 Å) and four longer (2.87 Å) Rh–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted water-like geometry to two Rh atoms. In the second Bi site, Bi is bonded in a distorted water-like geometry to two Rh atoms. In the third Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Rh atoms.

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Materials Data on Zr2H(NCl)2 by Materials Project

(Zr2N2HCl)2Cl2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three hydrochloric acid molecules and three Zr2N2HCl sheets oriented in the (0, 0, 1) direction. In each Zr2N2HCl sheet, there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 4-coordinate geometry to four N3- and three equivalent Cl1- atoms. There are three shorter (2.22 Å) and one longer (2.24 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.81 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 4-coordinate geometry to four N3- atoms. There are one shorter (2.08 Å) and three longer (2.20 Å) Zr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Zr+3.50+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded to four Zr+3.50+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr+3.50+ atoms.

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Materials Data on TiH42N14Cl3 by Materials Project

(Ti(NH3)8)2(NH3)12(Cl2)3 is Ammonia-derived structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, six hydrochloric acid molecules, and two Ti(NH3)8 clusters. In each Ti(NH3)8 cluster, Ti3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (2.29 Å) and six longer (2.30 Å) Ti–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

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Materials Data on Hg3Cl by Materials Project

(Hg)6Cl2 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Hg framework. In the Hg framework, there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four equivalent Hg atoms. All Hg–Hg bond lengths are 3.27 Å. In the second Hg site, Hg is bonded in a body-centered cubic geometry to eight equivalent Hg atoms.

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Materials Data on Ca2GaClO8 by Materials Project

(Ca2GaO8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrochloric acid molecule and one Ca2GaO8 sheet oriented in the (0, 0, 1) direction. In the Ca2GaO8 sheet, Ca is bonded to seven O atoms to form distorted edge-sharing CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.47 Å. Ga is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Ga atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Ga atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Ga atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom.

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Materials Data on CdCl6 by Materials Project

CdCl6 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and two CdCl4 clusters. In each CdCl4 cluster, Cd is bonded in a distorted rectangular see-saw-like geometry to four equivalent Cl atoms. All Cd–Cl bond lengths are 2.46 Å. Cl is bonded in a single-bond geometry to one Cd atom.

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Materials Data on In3Cl by Materials Project

(In)6Cl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and six indium molecules.

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Materials Data on Cu4Si4Pb4C4ClO28 by Materials Project

(CuPbSiCO7)8Cl2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one CuPbSiCO7 framework. In the CuPbSiCO7 framework, Cu+2.25+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.59 Å. Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.60 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.25+, one Pb4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.25+ and one Pb4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+2.25+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one C4+ atom.

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Materials Data on Pb3ClO3 by Materials Project

(Pb6O6Cl)2Cl2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two hydrochloric acid molecules and one Pb6O6Cl sheet oriented in the (0, 1, 0) direction. In the Pb6O6Cl sheet, there are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.17 Å) and two longer (2.40 Å) Pb–O bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.41 Å) and two longer (2.44 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.15 Å) and two longer (2.49 Å) Pb–O bond lengths. In the fourth Pb site, Pb is bonded in a distorted trigonal bipyramidal geometry to four O and one Cl atom. All Pb–O bond lengths are 2.18 Å. The Pb–Cl bond length is 2.60 Å. In the fifth Pb site, Pb is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.16 Å) and two longer (2.42 Å) Pb–O bond lengths. In the sixth Pb site, Pb is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.18 Å) and two longer (2.35 Å) Pb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the second O site, O is bonded to four Pb atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O site, O is bonded in a linear geometry to two Pb atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. Cl is bonded in a single-bond geometry to one Pb atom.

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Materials Data on Ca2AlClO8 by Materials Project

(Ca2AlO8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrochloric acid molecule and one Ca2AlO8 sheet oriented in the (0, 0, 1) direction. In the Ca2AlO8 sheet, Ca is bonded to seven O atoms to form distorted edge-sharing CaO7 hexagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.46 Å. Al is bonded in a 6-coordinate geometry to six O atoms. All Al–O bond lengths are 1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom.

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Materials Data on MnH44C12N8(ClO5)2 by Materials Project

Mn(H2O)6(C3N2H6)4(H2O)4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules, one manganese hexahydrate molecule, two methenamine molecules, and four water molecules.

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Materials Data on CoBH18N6(ClF2)2 by Materials Project

Co(NH3)6BF4Cl2 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 BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of B–F bond distances ranging from 1.40–1.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.

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Materials Data on TiH30C10S5(ClO3)2 by Materials Project

TiS5O6(CH3)10Cl2 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, twenty methane molecules, and two TiS5O6 clusters. In each TiS5O6 cluster, Ti4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.67–2.29 Å. There are five 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 1.56 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 1.55 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.56 Å. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one S2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one S2- atom.

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