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DOE OSTI2020

Materials Data on AlH15N5Cl3 by Materials Project

AlN5H15ClCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four AlN5H15Cl clusters. In each AlN5H15Cl cluster, Al3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Al–N bond distances ranging from 2.03–2.06 Å. The Al–Cl bond length is 2.31 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ 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 to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are nine 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. Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaH6RuN(ClO)4 by Materials Project

(NaRuNH2O4Cl3)2(H2)3(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, six hydrogen molecules, and four NaRuNH2O4Cl3 clusters. In each NaRuNH2O4Cl3 cluster, Na1+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.26 Å) and one longer (3.07 Å) Na–O bond lengths. There are one shorter (2.68 Å) and one longer (2.82 Å) Na–Cl bond lengths. Ru2+ is bonded in a distorted T-shaped geometry to one H1+ and two Cl1- atoms. The Ru–H bond length is 1.56 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Ru–Cl bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ru2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on P6H26N7ClO19 by Materials Project

(NH4)12(P6NO18)2(H2O)2Cl2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of twelve ammonium molecules; two hydrochloric acid molecules; two water molecules; and two P6NO18 ribbons oriented in the (1, 0, 0) direction. In one of the P6NO18 ribbons, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. N+2.43- is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.93 Å) and two longer (3.04 Å) N–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N+2.43- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N+2.43- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In one of the P6NO18 ribbons, there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. N+2.43- is bonded to six O2- atoms to form distorted NO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of N–O bond distances ranging from 2.96–3.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N+2.43- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N+2.43- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N+2.43- atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CuH9CSN4Cl3O by Materials Project

CuCN4H3SClH2H2O(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, two hydrogen molecules, two water molecules, and two CuCN4H3SCl clusters. In each CuCN4H3SCl cluster, Cu2+ is bonded in a distorted trigonal planar geometry to one N2-, one S2-, and one Cl1- atom. The Cu–N bond length is 1.83 Å. The Cu–S bond length is 2.22 Å. The Cu–Cl bond length is 2.44 Å. C4+ is bonded in a linear geometry to two N2- atoms. There is one shorter (1.18 Å) and one longer (1.32 Å) C–N bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one Cu2+ and one N2- atom. The N–N bond length is 1.24 Å. In the second N2- site, N2- is bonded in a distorted bent 120 degrees geometry to one N2- and two H1+ atoms. Both N–H bond lengths are 1.04 Å. In the third N2- site, N2- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.69 Å. In the fourth N2- site, N2- is bonded in a single-bond geometry to one C4+ atom. There are three 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 Cl1- atom. The H–Cl bond length is 1.34 Å. S2- is bonded in a 2-coordinate geometry to one Cu2+ and one N2- atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on H9OsN7Cl2 by Materials Project

OsN7H9Cl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four OsN7H9 clusters. In each OsN7H9 cluster, Os6+ is bonded in an octahedral geometry to six N+1.86- atoms. There are a spread of Os–N bond distances ranging from 1.80–2.16 Å. There are six inequivalent N+1.86- sites. In the first N+1.86- site, N+1.86- is bonded in a linear geometry to one Os6+ and one N+1.86- atom. The N–N bond length is 1.12 Å. In the second N+1.86- site, N+1.86- is bonded in a single-bond geometry to one N+1.86- atom. In the third N+1.86- site, N+1.86- is bonded in a trigonal non-coplanar geometry to one Os6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fourth N+1.86- site, N+1.86- is bonded in a trigonal non-coplanar geometry to one Os6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fifth N+1.86- site, N+1.86- is bonded in a trigonal non-coplanar geometry to one Os6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the sixth N+1.86- site, N+1.86- is bonded in a single-bond geometry to one Os6+ atom. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.86- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Al13Si5H18ClO38 by Materials Project

(Al13Si5(H9O19)2)2Cl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Al13Si5(H9O19)2 framework. In the Al13Si5(H9O19)2 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- 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 36–39°. There are a spread of Al–O bond distances ranging from 1.82–1.97 Å. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–O bond lengths are 1.82 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- 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 48°. There is three shorter (1.65 Å) and one longer (1.69 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four equivalent O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. 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 0.97 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Al3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AlCuH28S2ClO22 by Materials Project

(Cu(H2O)6)2(AlH16(SO8)2)2Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one copper hexahydrate molecule; one hydrochloric acid molecule; and one AlH16(SO8)2 sheet oriented in the (0, 0, 1) direction. In the AlH16(SO8)2 sheet, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZnCoH18N6Cl5 by Materials Project

(Co(NH3)6)2(ZnCl4)2Cl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, and four 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 2.26–2.40 Å. There are three 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.

36 MATERIALS SCIENCE↗
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Materials Data on H6CN3Cl by Materials Project

CH6ClN3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight guanidinium molecules and eight hydrochloric acid molecules.

36 MATERIALS SCIENCE↗
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Materials Data on H26Os2N12Cl4O9 by Materials Project

(OsH12(N3O2)2)2H2O(Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules, four water molecules, and eight OsH12(N3O2)2 clusters. In each OsH12(N3O2)2 cluster, Os8+ is bonded in an octahedral geometry to five N+1.67- and one O2- atom. There are a spread of Os–N bond distances ranging from 1.74–2.16 Å. The Os–O bond length is 2.05 Å. There are six inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. In the third N+1.67- site, N+1.67- is bonded in a linear geometry to one Os8+ and one O2- atom. The N–O bond length is 1.18 Å. In the fourth N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+1.67- site, N+1.67- 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 twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Os8+ and one N+1.67- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuH8CN5Cl3 by Materials Project

(CuCN4HCl)2(NH2)2(H2)3(HCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight hydrochloric acid molecules, six hydrogen molecules, and four CuCN4HCl clusters. In each CuCN4HCl cluster, Cu2+ is bonded in a bent 150 degrees geometry to one N+2.20- and one Cl1- atom. The Cu–N bond length is 1.82 Å. The Cu–Cl bond length is 2.08 Å. C4+ is bonded in a 1-coordinate geometry to three N+2.20- atoms. There are a spread of C–N bond distances ranging from 1.27–1.43 Å. There are four inequivalent N+2.20- sites. In the first N+2.20- site, N+2.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+2.20- atom. The N–N bond length is 1.40 Å. In the second N+2.20- site, N+2.20- is bonded in a 2-coordinate geometry to one Cu2+, one C4+, and one N+2.20- atom. The N–N bond length is 1.37 Å. In the third N+2.20- site, N+2.20- is bonded in a single-bond geometry to one N+2.20- and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N+2.20- site, N+2.20- is bonded in a 1-coordinate geometry to one C4+ and one N+2.20- atom. H1+ is bonded in a single-bond geometry to one N+2.20- atom. Cl1- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ReH22C4S4N8Cl8O3 by Materials Project

ReCl6(CN2H4S)4(H2O)3Cl2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight ac1nqwuv molecules, four hexachlororhenium molecules, eight hydrochloric acid molecules, and twelve water molecules.

36 MATERIALS SCIENCE↗
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Materials Data on H4CSN2Cl by Materials Project

(CN2H4S)2Cl2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ac1nqwuv molecules and sixteen hydrochloric acid molecules.

36 MATERIALS SCIENCE↗
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Materials Data on H13ClO6 by Materials Project

(H9O4)2(H2O)4Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen tetrahydrate molecules, and eight water molecules.

36 MATERIALS SCIENCE↗
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Materials Data on ZnH12N3Cl5 by Materials Project

Zn(NH4)3Cl5 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twelve ammonium molecules, four hydrochloric acid molecules, and four 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 2.27–2.32 Å. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UP3H10ClO8 by Materials Project

(UP3(H5O4)2)2Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four hydrochloric acid molecules and two UP3(H5O4)2 sheets oriented in the (0, 0, 1) direction. In each UP3(H5O4)2 sheet, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.50 Å. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two equivalent H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.41 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one U4+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH20S2N6ClO4 by Materials Project

(Co(NH3)6)2(H2O)2(S2O3)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, four hydrochloric acid molecules, four thiosulfuric acid molecules, and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH4C4(NCl2)2 by Materials Project

HgCl2(HC2N)2(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight aziridine molecules, eight hydrochloric acid molecules, and four mercuric chloride molecules.

36 MATERIALS SCIENCE↗