Search NASA⌕ Search

SEARCH · Search NASA

Results for “Hydrogen bonded clusters”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on ZnH12(IN2)2 by Materials Project

ZnN2H8IN2(H2)2I crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, twelve hydrogen molecules, four nitrogen molecules, and four ZnN2H8I clusters. In each ZnN2H8I cluster, Zn2+ is bonded in a distorted water-like geometry to two N3- and one I1- atom. There are one shorter (2.00 Å) and one longer (2.08 Å) Zn–N bond lengths. The Zn–I bond length is 2.64 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Zn2+ and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are five 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 I1- atom. The H–I bond length is 1.92 Å. 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. I1- is bonded in a distorted T-shaped geometry to one Zn2+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH14C4NOF4 by Materials Project

(C4NH11)2H2(AlH2OF4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, two tetramethylammonium molecules, and one AlH2OF4 cluster. In the AlH2OF4 cluster, Al3+ is bonded to one O2- and four F1- atoms to form edge-sharing AlOF4 trigonal bipyramids. The Al–O bond length is 1.76 Å. There are a spread of Al–F bond distances ranging from 1.74–2.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two F1- atoms. There is one shorter (0.97 Å) and one longer (1.56 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the third F1- site, F1- is bonded in a water-like geometry to one Al3+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CS30 by Materials Project

S30C crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twelve hydrogen disulfide molecules, eight hydrogen sulfide molecules, two CS2 clusters, and eight S clusters. In each CS2 cluster, C4+ is bonded in a linear geometry to two equivalent S+0.13- atoms. Both C–S bond lengths are 1.55 Å. S+0.13- is bonded in a single-bond geometry to one C4+ atom. In each S cluster, there are three inequivalent S+0.13- sites. In the first S+0.13- site, S+0.13- is bonded in a single-bond geometry to two S+0.13- atoms. There are one shorter (1.90 Å) and one longer (3.69 Å) S–S bond lengths. In the second S+0.13- site, S+0.13- is bonded in a single-bond geometry to two S+0.13- atoms. The S–S bond length is 3.85 Å. In the third S+0.13- site, S+0.13- is bonded in a 1-coordinate geometry to two S+0.13- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Photoelectron Spectroscopy and Computational Study on Microsolvated [B 10 H 10 ] 2– Clusters and Comparisons to Their [B 12 H 12 ] 2– Analogues

Microhydrated closo-Boranes have attracted great interests due to their superchaotropic activity related to well-known Hofmeister effect and important applications in biomedical and battery fields. In this work, we report a combined negative ion photoelectron spectroscopy and quantum chemical investigation on hydrated closo-decaborate clusters [B 10 H 10 ] 2- ·nH 2 O (n = 1 – 7) with a direct comparison to their analogues [B 12 H 12 ] 2- ·nH 2 O and free water clusters. A single H 2 O molecule is found sufficient to stabilize the intrinsically unstable [B 10 H 10 ] 2- dianion. The first two water molecules strongly interact with the solute forming B-H···H-O dihydrogen bonds while additional water molecules show substantially reduced binding energies. Unlike [B 12 H 12 ] 2- ·nH 2 O possessing highly structured water network with the attached H 2 O molecules arranged in a unified pattern by maximizing B-H···H-O dihydrogen bonding, distinct structural arrangements of the water clusters within [B 10 H 10 ] 2– ·nH 2 O are achieved with the water cluster networks from trimer to heptamer resembling free water clusters. Such a distinct difference arises from the variations in size, symmetry, and charge distributions between these two dianions. Finally, the present finding again confirms the structural diversity of hydrogen-bonding networks in microhydrated closo-boranes and enrich our understanding of aqueous borate chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Understanding Hydrogenation Chemistry at MgB 2 Reactive Edges from Ab Initio Molecular Dynamics

Solid-state hydrogen storage materials often operate via transient, multistep chemical reactions at complex interfaces that are difficult to capture. Here, we use direct ab initio molecular dynamics simulations at accelerated temperatures and hydrogen pressures to probe the hydrogenation chemistry of the candidate material MgB 2 without a priori assumption of reaction pathways. Focusing on highly reactive ($10\overline{1}0$) edge planes where initial hydrogen attack is likely to occur, we track mechanistic steps toward the formation of hydrogen-saturated BH 4 – units and key chemical intermediates, involving H 2 dissociation, generation of functionalities and molecular complexes containing BH 2 and BH 3 motifs, and B–B bond breaking. Further, the genesis of higher-order boron clustering is also observed. Different charge states and chemical environments at the B-rich and Mg-rich edge planes are found to produce different chemical pathways and preferred speciation, with implications for overall hydrogenation kinetics. The reaction processes rely on B–H bond polarization and fluctuations between ionic and covalent character, which are critically enabled by the presence of Mg 2+ cations in the nearby interphase region. Our results provide guidance for devising kinetic improvement strategies for MgB 2 -based hydrogen storage materials, while also providing a template for exploring chemical pathways in other solid-state energy storage reactions.

08 HYDROGEN↗
DOE OSTI2020

Materials Data on SnH22(Cl3O5)2 by Materials Project

SnCl6(H9O4)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen tetrahydrate molecules, four water molecules, and two SnCl6 clusters. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.44–2.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VH6(OF)3 by Materials Project

V(OF)3(H2)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three hydrogen molecules and one V(OF)3 cluster. In the V(OF)3 cluster, V3+ is bonded in a 5-coordinate geometry to three O2- and two F1- atoms. There is one shorter (1.80 Å) and two longer (1.86 Å) V–O bond length. There is one shorter (1.77 Å) and one longer (1.82 Å) V–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ and one O2- atom. The O–O bond length is 1.42 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V3+ and one O2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one F1- atom. The O–F bond length is 1.43 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH7(Br2O)3 by Materials Project

SbBr6H2OH5O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four molecular hydrogen;dihydrate molecules, four water molecules, and four SbBr6 clusters. In each SbBr6 cluster, Sb5+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.60–2.63 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H20(Cl4O3)3 by Materials Project

(SbCl6)2(H2O)5(H5O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight molecular hydrogen;dihydrate molecules, twenty water molecules, and eight SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH6C2(NCl2)2 by Materials Project

CH4ZnCl3NCNHHCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrogen cyanide molecules, four methane molecules, and four ZnCl3N clusters. In each ZnCl3N cluster, Zn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.18–2.22 Å. N3- is bonded in a distorted L-shaped geometry to two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.27 Å) N–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ and one N3- 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+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH20S2(NO7)2 by Materials Project

ZnH12(SO7)2(NH3)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, two hydrogen molecules, and two ZnH12(SO7)2 clusters. In each ZnH12(SO7)2 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.10 Å) and four longer (2.12 Å) Zn–O bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 (1.68 Å) H–O bond length. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbB5(H2O3)4 by Materials Project

RbB5(HO3)4(H2)2 crystallizes in the orthorhombic Aea2 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four RbB5(HO3)4 clusters. In each RbB5(HO3)4 cluster, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.17 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The B–H bond length is 1.19 Å. There is one shorter (1.34 Å) and one longer (1.46 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.32 Å) B–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(B3H8)2 by Materials Project

Be(B3H7)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen molecules and four Be(B3H7)2 clusters. In each Be(B3H7)2 cluster, Be2+ is bonded in a 3-coordinate geometry to one B3- and three H1+ atoms. The Be–B bond length is 1.99 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) Be–H bond length. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.43 Å. In the third B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.27 Å. In the fourth B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to one B3- and three H1+ atoms. The B–B bond length is 1.79 Å. There are a spread of B–H bond distances ranging from 1.20–1.33 Å. In the fifth B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to one B3- and three H1+ atoms. The B–B bond length is 1.54 Å. There are a spread of B–H bond distances ranging from 1.19–1.39 Å. In the sixth B3- site, B3- is bonded in a 2-coordinate geometry to one Be2+, two B3-, and two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.34 Å) B–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the twelfth H1+ site, H1+ is bonded in a 2-coordinate geometry to two B3- atoms. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourteenth H1+ site, H1+ is bonded in an L-shaped geometry to one Be2+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH16I3O8 by Materials Project

ScH10O7IH2OHI1IH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, four molecular hydrogen;hydroiodide molecules, four water molecules, and four ScH10O7I clusters. In each ScH10O7I cluster, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 1.97–2.35 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one I1- atom. The H–O bond length is 1.00 Å. The H–I bond length is 2.42 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Sc3+, one H1+, and one O2- atom. The O–O bond length is 1.48 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sc3+ and one O2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. I1- is bonded in a 1-coordinate geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4Cu3(SO17)2 by Materials Project

(U2CuSO13)2CuO4(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules, one CuO4 cluster, and one U2CuSO13 framework. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. In the U2CuSO13 framework, there are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.59 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Cu atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a single-bond geometry to one U atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cu atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one U and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(H3Cl)2 by Materials Project

Co(H2Cl)2H2 is Modderite-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two hydrogen molecules and two Co(H2Cl)2 clusters. In each Co(H2Cl)2 cluster, Co2+ is bonded in a hexagonal planar geometry to four equivalent H and two equivalent Cl1- atoms. All Co–H bond lengths are 1.64 Å. Both Co–Cl bond lengths are 2.14 Å. H is bonded in a 1-coordinate geometry to one Co2+ and one H atom. The H–H bond length is 0.82 Å. Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH6(NO3)2 by Materials Project

ZnH4H2(NO3)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrogen molecules, eight nitric acid molecules, and four ZnH4 clusters. In each ZnH4 cluster, Zn2+ is bonded in a square co-planar geometry to four H1+ atoms. There are a spread of Zn–H bond distances ranging from 1.54–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗