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DOE OSTI2020

Materials Data on InH8C8N4Cl7 by Materials Project

InCl4(HC2N)4H2Cl(HCl)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of eight aziridine molecules, four hydrochloric acid molecules, two hydrogen hydrochloride molecules, and two InCl4 clusters. In each InCl4 cluster, In3+ is bonded in a 6-coordinate geometry to four Cl1- atoms. There are two shorter (2.44 Å) and two longer (2.46 Å) In–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one In3+ atom.

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Materials Data on NaZnP2HClO7 by Materials Project

NaZnP2O7HCl crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional and consists of eight hydrochloric acid molecules and one NaZnP2O7 framework. In the NaZnP2O7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.70–2.95 Å. In the second Na site, Na is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.64–2.92 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Na and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom.

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Materials Data on SbH24C6(NCl2)3 by Materials Project

(CH3)3(CH3NH2)3SbCl4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, six methane molecules, six methylammonium molecules, and two SbCl4 clusters. In each SbCl4 cluster, Sb3- is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.44–2.78 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3- atom.

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Materials Data on SnCl8O25 by Materials Project

(Sn(O4Cl)6)2(ClO)2Cl2 is zeta silver zinc structured and crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of three hydrochloric acid molecules, three hypochlorous acid molecules, and three Sn(O4Cl)6 clusters. In each Sn(O4Cl)6 cluster, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six ClO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Sn–O bond lengths. There are eight 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 1.43 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.56 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth 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 seventh O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.60 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°.

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Materials Data on NiH12(ClO6)2 by Materials Project

NiO6(H2O)6Cl2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, twenty-four water molecules, and four NiO6 clusters. In each NiO6 cluster, Ni is bonded in a hexagonal planar geometry to six equivalent O atoms. All Ni–O bond lengths are 1.79 Å. O is bonded in a distorted single-bond geometry to one Ni atom.

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Materials Data on ZnCrH28C6N12Cl5O8 by Materials Project

(CrC6H24(N2O)6)2(ZnCl4)2(H2O)4Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two chromium;diaminomethylideneoxidanium molecules, two hydrochloric acid molecules, four water molecules, and two ZnCl4 clusters. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.28–2.35 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

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Materials Data on CoH15N7ClO5 by Materials Project

CoH5(N2O)2(NH)2(H2)2HNO2H2OHCl crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrazine molecules; four hydrochloric acid molecules; eight hydrogen molecules; four hydroxylamine, n-hydroxy- molecules; four water molecules; and four CoH5(N2O)2 clusters. In each CoH5(N2O)2 cluster, Co3+ is bonded in a rectangular see-saw-like geometry to four N1- atoms. There are a spread of Co–N bond distances ranging from 1.75–2.02 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the second N1- site, N1- is bonded in a distorted trigonal planar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N1- site, N1- is bonded in a bent 150 degrees geometry to one Co3+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N1- site, N1- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.

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Materials Data on MnH12C2NCl3O2 by Materials Project

MnC2NH10O2Cl(HCl)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules and four MnC2NH10O2Cl clusters. In each MnC2NH10O2Cl cluster, Mn2+ is bonded in a 3-coordinate geometry to two equivalent H1+, two equivalent O2-, and one Cl1- atom. Both Mn–H bond lengths are 2.22 Å. Both Mn–O bond lengths are 1.70 Å. The Mn–Cl bond length is 2.19 Å. C2- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to two equivalent C2- and two equivalent H1+ atoms. Both N–H bond lengths are 1.08 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Mn2+ and one H1+ atom. The H–H bond length is 0.76 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.60 Å. O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Mn2+ atom.

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Materials Data on H9CN5Cl2 by Materials Project

(CN5H9Cl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four CN5H9Cl clusters. In each CN5H9Cl cluster, C4+ is bonded in a trigonal planar geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.32–1.37 Å. There are five inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.20- site, N+2.20- is bonded in a trigonal non-coplanar geometry to one N+2.20- and three H1+ atoms. The N–N bond length is 1.43 Å. There is one shorter (1.05 Å) and two longer (1.06 Å) N–H bond length. In the third N+2.20- site, N+2.20- is bonded in a water-like geometry to one N+2.20- and two H1+ atoms. The N–N bond length is 1.40 Å. Both N–H bond lengths are 1.03 Å. In the fourth N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–H bond length is 1.05 Å. In the fifth N+2.20- site, N+2.20- is bonded in a 3-coordinate geometry to one C4+, one N+2.20-, and one H1+ atom. The N–H bond length is 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.20- atom. Cl1- is bonded in a distorted single-bond geometry to one H1+ atom.

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Materials Data on H7C3N6Cl by Materials Project

(C3H7N6)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ac1nqml1 molecules and eight hydrochloric acid molecules.

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Materials Data on Bi12Cl5O16 by Materials Project

(Bi3O4Cl)8Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two hydrochloric acid molecules and one Bi3O4Cl framework. In the Bi3O4Cl framework, there are six inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.37–2.61 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.36 Å. Both Bi–Cl bond lengths are 3.13 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.72 Å. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.30 Å. Both Bi–Cl bond lengths are 3.32 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.29 Å. Both Bi–Cl bond lengths are 3.34 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.29 Å. Both Bi–Cl bond lengths are 3.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi+3.08+ and one Cl1- atom. The O–Cl bond length is 3.16 Å. In the fourth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi+3.08+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Bi+3.08+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Bi+3.08+ atoms.

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Materials Data on H16PdC4S4(N4Cl)2 by Materials Project

PdC4H16(N2S)4Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four PdC4H16(N2S)4 clusters. In each PdC4H16(N2S)4 cluster, Pd2+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pd–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.74 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.74 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight 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. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Pd2+ and one C4+ atom.

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Materials Data on H12RuSN4(ClO)2 by Materials Project

(RuN4H12SO2Cl)2Cl2 is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four RuN4H12SO2Cl clusters. In each RuN4H12SO2Cl cluster, Ru2+ is bonded in an octahedral geometry to four N+1.50-, one S2-, and one Cl1- atom. All Ru–N bond lengths are 2.13 Å. The Ru–S bond length is 2.11 Å. The Ru–Cl bond length is 2.43 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- 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 second N+1.50- site, N+1.50- 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. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. S2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are two 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. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

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Materials Data on HgH10N2Cl4O by Materials Project

(HgCl3)2(NH4)4(H2O)2Cl2 crystallizes in the orthorhombic Pbam space group. The structure is zero-dimensional and consists of eight ammonium molecules, four hydrochloric acid molecules, four water molecules, and two HgCl3 clusters. In each HgCl3 cluster, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.41 Å) and two longer (2.86 Å) Hg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Hg2+ atoms.

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Materials Data on PH8N4Cl by Materials Project

(P(NH2)4)2Cl2 is alpha-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four tetraaminophosphonium molecules.

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Materials Data on CaReH4ClO6 by Materials Project

(CaRe(H2O3)2)2Cl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one CaRe(H2O3)2 framework. In the CaRe(H2O3)2 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. Re7+ is bonded in a tetrahedral geometry to four O2- atoms. All Re–O bond lengths are 1.75 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ca2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ca2+ and one Re7+ atom.

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Materials Data on Tl3Cl by Materials Project

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

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Materials Data on Li6PS5Cl by Materials Project

Li6PS5Cl crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Li6PS5 framework. In the Li6PS5 framework, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.42 Å) Li–S bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All P–S bond lengths are 2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Li1+ atoms to form corner-sharing SLi6 octahedra. In the second S2- site, S2- is bonded to three equivalent Li1+ and one P5+ atom to form SLi3P tetrahedra that share corners with three equivalent SLi6 octahedra and corners with six equivalent SLi3P tetrahedra. The corner-sharing octahedral tilt angles are 54°.

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