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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

On the performance of large Gaussian basis sets for the computation of total atomization energies

The total atomization energies of a number of molecules have been computed using an augmented coupled-cluster method and (5s4p3d2f1g) and 4s3p2d1f) atomic natural orbital (ANO) basis sets, as well as the correlation consistent valence triple zeta plus polarization (cc-pVTZ) correlation consistent valence quadrupole zeta plus polarization (cc-pVQZ) basis sets. The performance of ANO and correlation consistent basis sets is comparable throughout, although the latter can result in significant CPU time savings. Whereas the inclusion of g functions has significant effects on the computed Sigma D(e) values, chemical accuracy is still not reached for molecules involving multiple bonds. A Gaussian-1 (G) type correction lowers the error, but not much beyond the accuracy of the G1 model itself. Using separate corrections for sigma bonds, pi bonds, and valence pairs brings down the mean absolute error to less than 1 kcal/mol for the spdf basis sets, and about 0.5 kcal/mol for the spdfg basis sets. Some conclusions on the success of the Gaussian-1 and Gaussian-2 models are drawn.

Martin, J. M. L.↗
DOE OSTI2020

Structural reversibility of Cu doped NU-1000 MOFs under hydrogenation conditions

The metal-organic framework (MOF), NU-1000, and its metalated counterparts have found proof-of-concept application in heterogeneous catalysis and hydrogen storage amongst others. A vapor-phase technique, akin to atomic layer deposition (ALD), is used to selectively deposit divalent Cu ions on oxo, hydroxo-bridged hexa-zirconium(IV) nodes capped with terminal –OH and -OH 2 ligands. Subsequent reaction with steam yields node-anchored, CuII-oxo,hydroxo clusters. We find that cluster installation via AIM (= ALD In MOFs) is accompanied by an expansion of MOF mesopore (channel) diameter . We investigated the behavior of the cluster-modified material, termed Cu-AIM-NU-1000, to heat treatment up to 325 °C, at atmospheric pressure with a low flow of H2 into the reaction cell. The response under these conditions revealed two important results: (1) Above 200 °C, the initially installed few-metal-ion clusters reduce to neutral Cu atoms. The neutral atoms migrate from the nodes and aggregate into Cu nanoparticles. While the size of particles formed in the MOF interior is constrained by the width of mesopores (ca. 3 nm), those formed on the exterior surface of the MOF can grow as large as ca. 8 nm. (2) Reduction and release of Cu atoms from the MOFs nodes is accompanied NU-1000 undergoes dynamic structural transformation as it reverts back to its original dimension following the release. These results show while the MOF framework itself remains intact at 325 °C in an H 2 atmosphere, the small, AIM-installed Cu II -oxo,hydroxo clusters are stable with respect to reduction and conversion to metallic nanoparticles only up to ~200 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Molecular dynamics study of primary damage in the near-surface region in nickel

In this work, we carried out a large-scale molecular dynamics (MD) simulation to elucidate the effect of the free surface on the defect production of displacement cascades in pure nickel. These MD simulations were performed both in the bulk and near-surface regions with primary knock-on atom (PKA) energies of E PKA = 1, 5, or 10 keV and at temperatures T = 300, 425, or 525 K. Additionally, for every (T, E PKA ), near-surface cascade simulations were performed as a function of depth. In the near-surface simulations, assuming isotropic neutron fluence, the PKAs were initiated in random directions, including toward and parallel to the free surface. For both the near-surface and bulk cascades, the effect of E PKA and T on the defect production is similar. In both cases, the defect production increases with E PKA , but the temperature has minimal effect. However, the production and clustering of vacancies are higher for near-surface cascades, and they decrease with increasing depth. In contrast, the production and clustering of self-interstitial atoms are lower and increase with depth. Eventually, the production and clustering of both defect types approach bulk cascade-like behavior, and the depth at which this occurs increases with E PKA , but is independent of temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH24C6N12(ClO6)2 by Materials Project

MgC6H24(N2O)6(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ClO3 clusters and two MgC6H24(N2O)6 clusters. In each ClO3 cluster, there are three 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 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms. In each MgC6H24(N2O)6 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.13 Å) Mg–O bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N2- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N2- site, N2- 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 fourth N2- site, N2- 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 fifth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.01 Å. In the sixth N2- site, N2- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 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 N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Fundamental Interactions of Bimetallic Cu x Pd y ( x + y = 4) Clusters Supported on the α-WC(0001) Surface and Their Performance for CO 2 Adsorption and Dissociation

The tungsten carbide α-WC(0001) surface, an active system for the activation of H 2 and important hydrogenation processes involving unsaturated hydrocarbons, can serve as a support of bimetallic clusters to produce materials with unique catalytic properties, opening routes for a wide range of technical applications. In particular, Cu x Pd y clusters are of particular interest because they combine metals with different properties. A stochastic method was applied to obtain the geometry of Cu x Pd y (x + y = 4) bare clusters, evaluating thousands of possibilities to obtain stable structures, yielding one isomer for Cu 4 , Cu 2 Pd 2 , Cu 1 Pd 3 , and Pd 4 and two isomers for Cu 3 Pd 1 . These clusters were supported on C and W terminations of the tungsten carbide (0001) surface, exploring all of the binding possibilities. The adsorption energies on the C and W terminations are in the ranges from −2.51 to −3.02 eV and from −2.26 to −3.30 eV, respectively. The strongest and weakest binding was seen for monometallic Cu 4 and Pd 4 clusters on both C and W terminations, while the Cu-Pd bimetallics have intermediate adsorption energies but lack a clear trend in terms of composition. The location of Cu x Pd y clusters over the (0001) surface induces a decrease in the work function relative to the pristine surface, while the cluster-surface Bader charge transfer and variations in the partial density of states point to changes in the electronic structure of the carbide atoms upon binding of the metallic clusters. The d-band center of the Cu x Pd y deposited on WC(0001) indicates an intermediate reactivity among Cu(111) and Pd(111) surfaces, modulating the reactivity with small numbers of Cu and Pd atoms, i.e., atom economy in catalyst design. The likelihood of existence of the most stable Cu x Pd y (x + y = 4) clusters in the temperature range of 298-400 K is 100%. The composite Cu x Pd y /α-WC(0001) (x + y = 4), is a nontrivial system since 22 isomers are needed to completely describe its structural properties. Among the isomers, seven structures are necessary to represent Cu 3 Pd 1 /α-WC(0001), five for Pd 4 /α-WC(0001), two for Cu 4 /α-WC(0001), and four for Cu 2 Pd 2 /α-WC(0001) and Cu 1 Pd 3 /α-WC(0001). The large number of cluster isomers supported on the tungsten carbide surface opens the door for several applications in the heterogeneous catalysis of the Cu x Pd y /α-WC(0001) composite, with the possibility of modulating the geometric, electronic, and chemical properties according to a desired application. Test studies for the adsorption of CO 2 indicate that the Cu x Pd y /α-WC(0001) composites are highly active for the adsorption and decomposition of the molecule, with bimetallic and admetal-carbide interactions playing a key role in the binding performance. In conclusion, this high activity indicates that these systems should be useful as catalysts for the conversion of CO 2 to oxygenates or light alkanes.

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

From classical to quantum dynamics of atomic and ionic species interacting with graphene and its analogue

Graphene and its analogues offer a broad range of application opportunities for (opto)-electronics, sensing, catalysis, phase separation, energy conversion and storage, etc. Engineering graphene properties often relies on its controllable functionalization, defect formation and patterning, and reactive gas etching. In this chapter, we survey the dynamics of graphene using classical and quantum-classical dynamics methods. We discuss the reactivity, scattering, and transmission of atomic and ionic species including Ar cluster ion, H/D, and H+/D+ on graphene flakes of various sizes, focusing on the atomic-scale motion and energy dissipation pathways involved in forming and breaking covalent bonding. Discussions on the nuclear quantum effects of light species, the effects of isotopic substitution, and the methodologies for such modeling are also included.

Garashchuk, Sofiya V.↗
DOE OSTI2020

Materials Data on HgH12(ClO7)2 by Materials Project

Hg(H2O)6(ClO4)2 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two ClO4 clusters and one Hg(H2O)6 cluster. In each ClO4 cluster, there are two 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 1.47 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the Hg(H2O)6 cluster, Hg is bonded in an octahedral geometry to six equivalent O atoms. All Hg–O bond lengths are 2.40 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to one Hg and two equivalent H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te(S2O7)2 by Materials Project

Te(S2O7)2 is gamma plutonium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Te(S2O7)2 clusters. In one of the Te(S2O7)2 clusters, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.99–2.13 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.71 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.69 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.62 Å. There are fourteen 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 single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Te4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Te4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Te4+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In one of the Te(S2O7)2 clusters, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 2.00–2.11 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.61 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.70 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.70 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.61 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Te4+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Te4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Te4+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Te4+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(NO3)4 by Materials Project

Mn(NO3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Mn(NO3)4 clusters. In two of the Mn(NO3)4 clusters, Mn4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.50 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.34 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.35 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn4+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In two of the Mn(NO3)4 clusters, Mn4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.02–2.44 Å. There are four inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.34 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.34 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Mn4+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mn4+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mn4+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlZnB5H20C5(NO2)5 by Materials Project

Al(BO2)5ZnH20(CN)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ZnH20(CN)5 clusters and one Al(BO2)5 framework. In one of the ZnH20(CN)5 clusters, Zn2+ is bonded in a trigonal bipyramidal geometry to five N3- atoms. There are a spread of Zn–N bond distances ranging from 2.09–2.20 Å. There are five inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. Both C–H bond lengths are 1.10 Å. In the second C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the third C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fourth C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fifth C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. 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 to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. Both N–H bond lengths are 1.02 Å. In the fifth N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. Both N–H bond lengths are 1.03 Å. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In one of the ZnH20(CN)5 clusters, Zn2+ is bonded in a trigonal bipyramidal geometry to five N3- atoms. There are a spread of Zn–N bond distances ranging from 2.07–2.22 Å. There are five inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the second C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the third C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fourth C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fifth C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Zn2+, one C1-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded to one Zn2+, one C1-, and two H1+ atoms to form distorted corner-sharing NZnH2C tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twenty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the Al(BO2)5 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to one Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoC8N4Cl7 by Materials Project

MoC4(NCl3)2C4N2Cl crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two C4N2Cl clusters and two MoC4(NCl3)2 clusters. In each C4N2Cl cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.98 Å. N3- is bonded in a linear geometry to two C2+ atoms. Cl1- is bonded in a linear geometry to two equivalent C2+ atoms. In each MoC4(NCl3)2 cluster, Mo3+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.26–2.80 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond length is 1.75 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one C2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH8(NO2)6 by Materials Project

Zn(NO3)4(NH4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight ammonium molecules and four Zn(NO3)4 clusters. In two of the Zn(NO3)4 clusters, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.36 Å. There are four inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the second N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the fourth N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.33 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Zn2+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N+2.33+ atom. In two of the Zn(NO3)4 clusters, Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.78 Å. There are four inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the second N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.30 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the fourth N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Zn2+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Zn2+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Zn2+ and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Os5C17O16 by Materials Project

Os5C17O16 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os5C17O16 clusters. In two of the Os5C17O16 clusters, there are five inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to five C+2.47+ atoms to form corner-sharing OsC5 trigonal bipyramids. There are a spread of Os–C bond distances ranging from 1.93–2.26 Å. In the second Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. In the third Os2- site, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.47+ atoms. There is three shorter (1.92 Å) and one longer (2.01 Å) Os–C bond length. In the fourth Os2- site, Os2- is bonded to four C+2.47+ atoms to form distorted corner-sharing OsC4 trigonal pyramids. There are a spread of Os–C bond distances ranging from 1.91–2.02 Å. In the fifth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. There are seventeen inequivalent C+2.47+ sites. In the first C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the sixth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the seventh C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the eleventh C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the thirteenth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the sixteenth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+2.47+ site, C+2.47+ is bonded in a trigonal bipyramidal geometry to five Os2- atoms. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In two of the Os5C17O16 clusters, there are five inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. In the second Os2- site, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.91–2.00 Å. In the third Os2- site, Os2- is bonded in a rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.90–2.12 Å. In the fourth Os2- site, Os2- is bonded in a trigonal bipyramidal geometry to five C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.93–2.26 Å. In the fifth Os2- site, Os2- is bonded in a distorted rectangular see-saw-like geometry to four C+2.47+ atoms. There are a spread of Os–C bond distances ranging from 1.91–2.01 Å. There are seventeen inequivalent C+2.47+ sites. In the first C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the third C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the tenth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the twelfth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the thirteenth C+2.47+ site, C+2.47+ is bonded in a trigonal bipyramidal geometry to five Os2- atoms. In the fourteenth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the fifteenth C+2.47+ site, C+2.47+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+2.47+ site, C+2.47+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.17 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.47+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH6Cl2O11 by Materials Project

Sn(H2O)3(ClO4)2 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of four ClO4 clusters and two Sn(H2O)3 clusters. In each ClO4 cluster, there are two 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 1.46 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each Sn(H2O)3 cluster, Sn is bonded in a 3-coordinate geometry to three equivalent O atoms. All Sn–O bond lengths are 2.28 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted water-like geometry to one Sn and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Entrapped Molecule‐Like Europium‐Oxide Clusters in Zinc Oxide with Nearly Unaffected Host Structure

Abstract Nanocrystalline ZnO sponges doped with 5 mol% EuO 1.5 are obtained by heating metal–salt complex based precursor pastes at 200–900 °C for 3 min. X‐ray diffraction, transmission electron microscopy, and extended X‐ray absorption fine structure (EXAFS) show that phase separation into ZnO:Eu and c ‐Eu 2 O 3 takes place upon heating at 700 °C or higher. The unit cell of the clean oxide made at 600 °C shows only ≈0.4% volume increase versus undoped ZnO, and EXAFS shows a ZnO local structure that is little affected by the Eu‐doping and an average Eu 3+ ion coordination number of ≈5.2. Comparisons of 23 density functional theory‐generated structures having differently sized Eu‐oxide clusters embedded in ZnO identify three structures with four or eight Eu atoms as the most energetically favorable. These clusters exhibit the smallest volume increase compared to undoped ZnO and Eu coordination numbers of 5.2–5.5, all in excellent agreement with experimental data. ZnO defect states are crucial for efficient Eu 3+ excitation, while c ‐Eu 2 O 3 phase separation results in loss of the characteristic Eu 3+ photoluminescence. The formation of molecule‐like Eu‐oxide clusters, entrapped in ZnO, proposed here, may help in understanding the nature of the unexpected high doping levels of lanthanide ions in ZnO that occur virtually without significant change in ZnO unit cell dimensions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4H26(Br4O5)3 by Materials Project

(SnH5(OBr)3)2Sn2H8O5Br6(H2O)4 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of eight water molecules, two Sn2H8O5Br6 clusters, and two SnH5(OBr)3 clusters. In each Sn2H8O5Br6 cluster, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form distorted edge-sharing SnBr3O3 octahedra. There are a spread of Sn–O bond distances ranging from 2.12–2.23 Å. There are a spread of Sn–Br bond distances ranging from 2.56–2.61 Å. In the second Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form edge-sharing SnBr3O3 octahedra. There are two shorter (2.12 Å) and one longer (2.20 Å) Sn–O bond lengths. There are a spread of Sn–Br bond distances ranging from 2.55–2.63 Å. 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 (1.65 Å) H–O 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 1.00 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sn4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sn4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In each SnH5(OBr)3 cluster, there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form edge-sharing SnBr3O3 octahedra. There are a spread of Sn–O bond distances ranging from 2.12–2.19 Å. There are a spread of Sn–Br bond distances ranging from 2.55–2.62 Å. In the second Sn4+ site, Sn4+ is bonded to three O2- and three Br1- atoms to form distorted edge-sharing SnBr3O3 octahedra. There are two shorter (2.12 Å) and one longer (2.20 Å) Sn–O bond lengths. There are a spread of Sn–Br bond distances ranging from 2.55–2.64 Å. There are ten 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 (1.65 Å) H–O 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 1.00 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 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 1.00 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sn4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3NCl9 by Materials Project

Si3NCl9 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Si3NCl9 clusters. In one of the Si3NCl9 clusters, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. There are two shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In one of the Si3NCl9 clusters, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. In the third Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.76 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a trigonal planar geometry to three Si4+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗