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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Direct observation of the superallowed α-decay of 104 Te

The radioactivity of the α particle is among the most compelling evidence for the existence of cluster structures in atomic nuclei. During the decay process, a pre-existing α particle tunnels through the potential barrier formed by the residual nucleus1,2. The degree of preformation of the α particle, a strongly bound system of two protons and two neutrons, is extracted from the data by dividing the α-decay probability by the barrier penetrability for a given particle energy. The preformation probability changes rapidly near nuclear shell closures, which is direct evidence that clustering is connected to nuclear structure3. Enhanced preformation was observed in the lightest α-particle emitters, spherical tellurium and xenon isotopes decaying to magic isotopes of tin. Here we show the most extreme case of α-particle preformation from the measurement of the decay of tellurium-104 (104Te). With a half-life of , 104Te is the fastest ground-state α-emitting nucleus known so far. The deduced preformation demonstrates that the enhancement is greater for 104Te than for any other nucleus. One nuclear model that can explain our observation postulates that the α particle can exist only in the low-nuclear-matter-density regions on the surface of the nucleus. The uniquely high preformation for 104Te is attributed to its relation to doubly magic tin-100 (100Sn), creating conditions conducive to form an α particle.

Cox, Ian↗
DOE OSTI2024

Molecular Models of Atomically Dispersed Uranium at MoS 2 Surfaces Reveal Cooperative Mechanism of Water Reduction

Single atoms of uranium supported on molybdenum sulfide surfaces (U@MoS 2 ) have been recently demonstrated to facilitate the hydrogen evolution reaction (HER) through electrocatalysis. Theoretical calculations have predicted uranium hydroxide moieties bound to edge-sulfur atoms of MoS 2 as a proposed transition state involved in the HER process. However, the isolation of relevant intermediates involved in this process remains a challenge, rendering mechanistic hypotheses unverified. The present work describes the isolation and characterization of a uranium-hydroxide intermediate on molybdenum sulfide surfaces using [(Cp* 3 Mo 3 S 4 )UCp*], a molecular model of a reduced uranium center supported at MoS 2 . Mechanistic investigations highlight the metalloligand cooperativity with uranium involved in the water activation pathway. The corresponding uranium-oxo analogue, [(Cp* 3 Mo 3 S 4 )Cp*U(═O)], was also accessed from the hydroxide cluster via hydrogen atom transfer and from [(Cp* 3 Mo 3 S 4 )UCp*] through an alternative direct oxygen atom transfer. These results provide an atomistic perspective on the reactivity of low-valent uranium at molybdenum sulfide surfaces toward water, modeling key intermediates associated with the HER of U@MoS 2 catalysts.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Ti2C(OCl2)3(HSeOCl)2(SeCl3)2Cl2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two molecular chlorine molecules; four HSeOCl clusters; four SeCl3 clusters; and one Ti2C(OCl2)3 sheet oriented in the (0, 1, 0) direction. In each HSeOCl cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se3+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.83 Å. The Se–Cl bond length is 2.50 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one Se3+ atom. Cl1- is bonded in a distorted single-bond geometry to one Se3+ atom. In each SeCl3 cluster, Se3+ is bonded in a single-bond geometry to one Cl1- atom. The Se–Cl bond length is 2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cl1- atom. The Cl–Cl bond length is 2.30 Å. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Se3+ and one Cl1- atom. The Cl–Cl bond length is 2.32 Å. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to two Cl1- atoms. In the Ti2C(OCl2)3 sheet, Ti4+ is bonded in a 5-coordinate geometry to one O2- and four Cl1- atoms. The Ti–O bond length is 2.71 Å. There are a spread of Ti–Cl bond distances ranging from 2.15–2.47 Å. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and one C4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cl1- atoms. Both O–Cl bond lengths are 1.93 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Ti4+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH11AuC4IN2 by Materials Project

AuB2H22(C2N)4AuI2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AuB2H22(C2N)4 cluster and one AuI2 cluster. In the AuB2H22(C2N)4 cluster, Au1+ is bonded in a distorted linear geometry to two equivalent C2- atoms. Both Au–C bond lengths are 1.99 Å. B3+ is bonded to two N3- and two H1+ atoms to form BH2N2 tetrahedra that share corners with three CH3N tetrahedra. There is one shorter (1.52 Å) and one longer (1.62 Å) B–N bond length. Both B–H bond lengths are 1.21 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the second C2- site, C2- is bonded in a single-bond geometry to one Au1+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra and corners with two CH3N tetrahedra. The C–N bond length is 1.50 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three C2- atoms. In the second N3- site, N3- is bonded in a linear geometry to one B3+ and one C2- atom. There are eleven 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 single-bond geometry to one C2- atom. 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 single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- 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 a single-bond geometry to one B3+ atom. In the AuI2 cluster, Au1+ is bonded in a distorted linear geometry to two equivalent I1- atoms. Both Au–I bond lengths are 2.60 Å. I1- is bonded in a single-bond geometry to one Au1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl(SO10)2 by Materials Project

KO6AlO6(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight sulfuric acid molecules, four AlO6 clusters, and four KO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Al atom. In each KO6 cluster, K is bonded in a hexagonal planar geometry to six equivalent O atoms. All K–O bond lengths are 3.05 Å. O is bonded in a distorted single-bond geometry to one K atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H5CN9O4 by Materials Project

CN6H5CN9H5O4N3O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dinitramide molecules, four CN6H5 clusters, and four CN9H5O4 clusters. In each CN6H5 cluster, C4+ is bonded in a trigonal planar geometry to three N+0.11- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are six inequivalent N+0.11- sites. In the first N+0.11- site, N+0.11- is bonded in a 2-coordinate geometry to one C4+, one N+0.11-, and one H1+ atom. The N–N bond length is 1.37 Å. The N–H bond length is 1.05 Å. In the second N+0.11- site, N+0.11- is bonded in a water-like geometry to two N+0.11- atoms. There is one shorter (1.28 Å) and one longer (1.38 Å) N–N bond length. In the third N+0.11- site, N+0.11- is bonded in a distorted trigonal planar geometry to one C4+ and two N+0.11- atoms. The N–N bond length is 1.37 Å. In the fourth N+0.11- site, N+0.11- is bonded in a distorted water-like geometry to one N+0.11- and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+0.11- site, N+0.11- 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 sixth N+0.11- site, N+0.11- is bonded in a water-like geometry to two N+0.11- atoms. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In each CN9H5O4 cluster, C4+ is bonded in a trigonal planar geometry to three N+0.11- atoms. There are a spread of C–N bond distances ranging from 1.32–1.36 Å. There are nine inequivalent N+0.11- sites. In the first N+0.11- site, N+0.11- is bonded in a water-like geometry to two N+0.11- atoms. There is one shorter (1.28 Å) and one longer (1.36 Å) N–N bond length. In the second N+0.11- site, N+0.11- is bonded in a 3-coordinate geometry to one C4+, one N+0.11-, and one H1+ atom. The N–H bond length is 1.05 Å. In the third N+0.11- site, N+0.11- is bonded in a distorted water-like geometry to one N+0.11- and two H1+ atoms. The N–N bond length is 1.37 Å. Both N–H bond lengths are 1.02 Å. In the fourth N+0.11- site, N+0.11- is bonded in a distorted bent 120 degrees geometry to one N+0.11- and two O2- atoms. The N–N bond length is 1.37 Å. There is one shorter (1.24 Å) and one longer (1.27 Å) N–O bond length. In the fifth N+0.11- site, N+0.11- is bonded in a distorted trigonal planar geometry to one C4+ and two N+0.11- atoms. The N–N bond length is 1.38 Å. In the sixth N+0.11- site, N+0.11- is bonded in a distorted trigonal planar geometry to one N+0.11- and two O2- atoms. The N–N bond length is 1.38 Å. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the seventh N+0.11- site, N+0.11- is bonded in a bent 120 degrees geometry to two N+0.11- atoms. In the eighth N+0.11- site, N+0.11- 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 ninth N+0.11- site, N+0.11- is bonded in a water-like geometry to two N+0.11- atoms. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+0.11- and one O2- atom. The H–O bond length is 1.69 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.11- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one N+0.11- and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.11- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.11- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS4N3 by Materials Project

N2(SSAs)2(NS)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules, four NS clusters, and four SSAs clusters. In each NS cluster, N1+ is bonded in an L-shaped geometry to two S2- atoms. There is one shorter (1.65 Å) and one longer (1.66 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent N1+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent N1+ atoms. In each SSAs cluster, As5+ is bonded in a 3-coordinate geometry to two equivalent S2- atoms. Both As–S bond lengths are 2.31 Å. S2- is bonded in a 1-coordinate geometry to one As5+ and one S2- atom. The S–S bond length is 2.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding the interaction between carboxylates and coinage metals from first principles

Carboxylate groups have recently been explored as a new type of ligand to protect superatomic copper and silver nanoclusters, but little is known of the interfacial structure and bonding. Here, we employ density functional theory to investigate the interfaces of a model carboxylate group, CH3COO, on the coinage metal surfaces and clusters. We found that μ2-CH3COO is the most preferred binding mode on the three M(111) surfaces (M = Cu, Ag, and Au), while μ3-CH3COO is also stable on Cu(111) and Ag(111). The saturation coverage was found to be about seven CH3COO groups per nm2 for all surfaces. CH3COO has the strongest binding on Cu and weakest on Au. Moving from the flat surfaces to the icosahedral M13 clusters, we found that the eight-electron superatomic [M13(CH3COO)6]− nanoclusters also prefer the μ2-CH3COO mode on the surface. The icosahedral kernel in [Cu13(CH3COO)6]− and [Ag13(CH3COO)6]− was well maintained after geometry optimization, but a larger deformation was found in [Au13(CH3COO)6]−. Given the broad availability and variety of carboxylic acids including amino acids, our work suggests that carboxylate groups could be the next-generation ligands to further expand the universe of atomically precise metal clusters, especially for Cu and Ag.

Liu, Tongyu↗
DOE OSTI2020

Materials Data on MoCl5 by Materials Project

MoCl5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six MoCl5 clusters. In two of the MoCl5 clusters, Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.28–2.54 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In four of the MoCl5 clusters, Mo5+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.27–2.55 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Mo5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAl(SO10)2 by Materials Project

RbO6AlO6(SO4)2 is Cyanogen Chloride-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight sulfuric acid molecules, four AlO6 clusters, and four RbO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Al atom. In each RbO6 cluster, Rb is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. All Rb–O bond lengths are 3.11 Å. O is bonded in a distorted single-bond geometry to one Rb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2SnC8SeO8 by Materials Project

(Co(CO)4)2SnSe crystallizes in the orthorhombic Fddd space group. The structure is zero-dimensional and consists of thirty-two Co(CO)4 clusters and eight SnSe clusters. In each Co(CO)4 cluster, Co2+ is bonded in a trigonal pyramidal geometry to four C+1.25+ atoms. There is two shorter (1.77 Å) and two longer (1.78 Å) Co–C bond length. There are four inequivalent C+1.25+ sites. In the first C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.25+ site, C+1.25+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.25+ atom. In each SnSe cluster, Sn4+ is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both Sn–Se bond lengths are 2.60 Å. Se2- is bonded in an L-shaped geometry to two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Electrocatalytic Hydrogen Evolution at Full Atomic Utilization over ITO-Supported Sub-nano-Pt n Clusters: High, Size-Dependent Activity Controlled by Fluxional Pt Hydride Species

A combination of density functional theory (DFT) and experiments with atomically size-selected Pt n clusters deposited on indium-tin oxide (ITO) electrodes was used to examine the effects of applied potential and Pt n size on the electrocatalytic activity of Pt n (n = 1, 4, 7, 8) for the hydrogen evolution reaction (HER). Activity is found to be negligible for isolated Pt atoms on ITO, increasing rapidly with Pt n size, such that Pt 7 /ITO and Pt 8 /ITO have roughly double the activity per Pt atom compared to atoms in the surface layer of polycrystalline Pt. Both DFT and experiment find that hydrogen under-potential deposition (H upd ) results in Pt n /ITO (n = 4, 7, 8) adsorbing ~2 H atoms/Pt atom at the HER threshold potential, equal to ca. double the Hupd observed for Pt bulk or nanoparticles. Here, the cluster catalysts under electrocatalytic conditions are hence best described as a Pt hydride compound, significantly departing from a metallic Pt cluster. The exception is Pt 1 /ITO, where H adsorption at the HER threshold potential is energetically unfavorable. Theory combines global optimization with grand canonical approaches for the influence of potential, uncovering that several metastable structures contribute to HER, changing with the applied potential. It is hence critical to include reactions of the ensemble of energetically accessible Pt n H x /ITO structures to correctly predict the activity vs. Pt n size and applied potential. For the small clusters, spillover of H ads from the clusters to the ITO support is significant, resulting in a competing channel for loss of H ads , particularly at slow potential scan rates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on SbS2NCl8 by Materials Project

SbCl6NS2Cl2 is Modderite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NS2Cl2 clusters and four SbCl6 clusters. In each NS2Cl2 cluster, N1+ is bonded in a distorted bent 150 degrees geometry to two S2+ atoms. Both N–S bond lengths are 1.54 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a distorted water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.03 Å. In the second S2+ site, S2+ is bonded in a distorted water-like geometry to one N1+ and one Cl1- atom. The S–Cl bond length is 2.01 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are six 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. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCrH15N5Cl4F by Materials Project

CrN5H15FZnCl4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four CrN5H15F clusters and four ZnCl4 clusters. In each CrN5H15F cluster, Cr3+ is bonded in an octahedral geometry to five N3- and one F1- atom. There are a spread of Cr–N bond distances ranging from 2.09–2.14 Å. The Cr–F bond length is 1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. 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 in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. 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. F1- is bonded in a single-bond geometry to one Cr3+ atom. 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 2.26–2.36 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 SiH12N2(O2F3)2 by Materials Project

(NH6O2)2SiF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight NH6O2 clusters and four SiF6 clusters. In each NH6O2 cluster, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.41 Å. There are six 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 distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.71 Å) and four longer (1.73 Å) Si–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeNO4 by Materials Project

(NO)2NO2(SeO2)2SeO4 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two nitrous acid molecules, four nitroxyl molecules, four SeO2 clusters, and two SeO4 clusters. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Se–O bond lengths are 1.64 Å. O is bonded in a single-bond geometry to one Se atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. All Se–O bond lengths are 1.69 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAu(I4N)2 by Materials Project

AuI4GaI4N2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four AuI4 clusters, and four GaI4 clusters. In each AuI4 cluster, Au3+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.66 Å) and two longer (2.67 Å) Au–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Au3+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Au3+ atom. In each GaI4 cluster, Ga3+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Ga–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H16AuC6S2N4ClO4 by Materials Project

AuC6H16(N2S)2ClO4 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four AuC6H16(N2S)2 clusters and four ClO4 clusters. In each AuC6H16(N2S)2 cluster, Au1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Au–S bond lengths are 2.32 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.74 Å. In the second C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 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 C+1.33+ 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 C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. S2- is bonded in a water-like geometry to one Au1+ and one C+1.33+ atom. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗