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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Energetics and Structure of Ag–Water Clusters Formed in Mordenite

Zeolite-supported Ag 0 clusters have broad applications from catalysis to medicine, necessitating a mechanistic understanding of the formation of Ag 0 clusters in situ. Density functional theory (DFT) simulations have been performed on silver, water, and silver–water clusters in silica mordenite (Si-MOR), to identify the role of the confinement on the structure and energetics of Ag 0 cluster formation. The most favorable binding energy in the 12-membered ring (MR) pore of the Si-MOR is a 10–15-atom Ag 0 cluster. Computational pair distribution function (PDF) data indicates that the Ag 0 and Ag 0 –H 2 O clusters formed in vacuum versus in Si-MOR exhibit structural differences. Additionally, when the Ag 0 cluster is confined, the density decreases and the surface area increases, hypothesized to be due to the limiting geometry of the 12-MR main channel. An energetic drive toward formation of larger Ag 0 clusters was also identified, with hydrated silver atoms generating higher energy structures. In conclusion, this work identifies mechanistic and structural insight into the role of nanoconfinement on formation of Ag 0 clusters in mordenite.

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

Materials Data on InTe14(IrBr8)2 by Materials Project

(Ir)2InBr4(Te)7(Te2Br3)2(TeBr2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four iridium molecules, fourteen tellurium molecules, two InBr4 clusters, two Te2Br3 clusters, and two TeBr2 clusters. In each InBr4 cluster, In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of In–Br bond distances ranging from 2.54–2.57 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one In3+ atom. In each Te2Br3 cluster, there are four inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a 1-coordinate geometry to one Br1- atom. The Te–Br bond length is 3.39 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.45 Å. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–2.98 Å. In the fourth Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–2.98 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to three Te+0.29+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Te+0.29+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In each TeBr2 cluster, there are three inequivalent Te+0.29+ sites. In the first Te+0.29+ site, Te+0.29+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.33 Å. In the second Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are two shorter (2.67 Å) and two longer (2.94 Å) Te–Br bond lengths. In the third Te+0.29+ site, Te+0.29+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.64–3.03 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Te+0.29+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Te+0.29+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te+0.29+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeF15 by Materials Project

XeF4Sb2F11 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and four XeF4 clusters. In each Sb2F11 cluster, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. There are six inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Sb atoms. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF4 cluster, Xe is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgS8N9(ClO6)2 by Materials Project

(NAgN)2N2(NS2)4(N2Cl)4(SO3)8 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of four ammonia molecules, sixteen sulfur trioxide molecules, eight N2Cl clusters, four NAgN clusters, and eight NS2 clusters. In each N2Cl cluster, N+4.56+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.50 Å. Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent N+4.56+ atoms. In each NAgN cluster, Ag1+ is bonded in a distorted linear geometry to two equivalent N+4.56+ atoms. Both Ag–N bond lengths are 2.07 Å. N+4.56+ is bonded in a single-bond geometry to one Ag1+ atom. In each NS2 cluster, N+4.56+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.53 Å. S2- is bonded in a distorted single-bond geometry to one N+4.56+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Situ Dispersion of Palladium on TiO 2 During Reverse Water–Gas Shift Reaction: Formation of Atomically Dispersed Palladium

The application of single-atom catalysts (SACs) to high-temperature hydrogenation requires materials that thermodynamically favor metal atom isolation over cluster formation. Here, we show that Pd can be predominantly dispersed as isolated atoms onto TiO 2 during the reverse water-gas shift (rWGS) reaction at 400 °C. Achieving atomic dispersion requires an artificial increase of the absolute TiO 2 surface area by an order of magnitude and can be accomplished by physically mixing a precatalyst (Pd/TiO 2 ) with neat TiO 2 prior to the rWGS reaction. Furthermore, the in situ dispersion of Pd was reflected through a continuous increase of rWGS activity over 92 h and supported by kinetic analysis, infrared and X-ray absorption spectroscopies and scanning transmission electron microscopy. The thermodynamic stability of Pd under high-temperature rWGS conditions is associated with Pd-Ti coordination, which manifests upon O-vacancy formation and the artificial increase in TiO 2 surface area.

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

Materials Data on TeP3(N2O9)2 by Materials Project

PNO5PNO4PN2TeO9 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two PN2TeO9 clusters, two PNO4 clusters, and two PNO5 clusters. In each PN2TeO9 cluster, P+4.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.63 Å) P–O bond length. There are two inequivalent N+4.50+ sites. In the first N+4.50+ site, N+4.50+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.94 Å) N–O bond length. In the second N+4.50+ site, N+4.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.28 Å) N–O bond length. Te4+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.80–2.37 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P+4.67+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one N+4.50+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+4.50+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N+4.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N+4.50+ and one Te4+ atom. In each PNO4 cluster, P+4.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.55 Å) P–O bond length. N+4.50+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.85 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one P+4.67+ and one N+4.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In each PNO5 cluster, P+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. N+4.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.92 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P+4.67+ and one N+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbP4(S2Cl)5 by Materials Project

NbCl5(P2S5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one NbCl5 cluster and two P2S5 clusters. In the NbCl5 cluster, Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.28–2.60 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In each P2S5 cluster, there are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are one shorter (1.92 Å) and three longer (2.12 Å) P–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the seventh S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the eighth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the ninth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the tenth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbTe8Cl6O6F31 by Materials Project

SbTe6(OF5)6Te2Cl6F crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one SbTe6(OF5)6 cluster and one Te2Cl6F cluster. In the SbTe6(OF5)6 cluster, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is two shorter (1.99 Å) and four longer (2.00 Å) Sb–O bond length. There are three inequivalent Te+5.50+ sites. In the first Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.88 Å. There are a spread of Te–F bond distances ranging from 1.87–1.90 Å. In the second Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. The Te–O bond length is 1.89 Å. There is one shorter (1.87 Å) and four longer (1.88 Å) Te–F bond length. In the third Te+5.50+ site, Te+5.50+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. The Te–O bond length is 1.89 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te+5.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te+5.50+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te+5.50+ atom. In the Te2Cl6F cluster, Te+5.50+ is bonded in a rectangular see-saw-like geometry to three Cl1- and one F1- atom. There are two shorter (2.31 Å) and one longer (2.35 Å) Te–Cl bond lengths. The Te–F bond length is 2.24 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te+5.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te+5.50+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Te+5.50+ atom. F1- is bonded in a linear geometry to two equivalent Te+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unravelling the origin of reaction-driven aggregation and fragmentation of atomically dispersed Pt catalyst on ceria support

Metal–support interaction plays a crucial role in governing the stability and activity of atomically dispersed platinum catalysts on ceria support. The migration and aggregation of platinum atoms during the catalytic reaction leads to the redistribution of active sites. In this study, by utilizing a multimodal characterization scheme, we observed the aggregation of platinum atoms at high temperatures under reverse water gas shift reaction conditions and the subsequent fragmentation of platinum clusters, forming “single atoms” upon cooling. Theoretical simulations of both effects uncovered the roles of carbon monoxide binding on perimeter Pt sites in the clusters and hydrogen coverage in the aggregation and fragmentation mechanisms. Finally, this study highlights the complex effects of adsorbate and supports interactions with metal sites in Pt/ceria catalysts that govern their structural transformations under in situ conditions.

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

Materials Data on LiV5H18N2O19 by Materials Project

Li(H2O)5V5O14(NH4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules, one Li(H2O)5 cluster, and one V5O14 cluster. In the Li(H2O)5 cluster, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.28 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the V5O14 cluster, there are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.44 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.11 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.26 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.31 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.37 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the eighth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaV5H18N2O19 by Materials Project

Na(H2O)5V5O14(NH4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonium molecules, one Na(H2O)5 cluster, and one V5O14 cluster. In the Na(H2O)5 cluster, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.49 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 0.99 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 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. In the ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the V5O14 cluster, there are five inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.44 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.73–2.09 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.27 Å. In the fourth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. In the fifth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.36 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the tenth O2- site, O2- is bonded to six V5+ atoms to form distorted edge-sharing OV6 octahedra. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH24C9S3N6ClO4 by Materials Project

AgC9H24(N2S)3ClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AgC9H24(N2S)3 cluster and two ClO4 clusters. In the AgC9H24(N2S)3 cluster, Ag1+ is bonded to four S2- atoms to form edge-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.54–2.70 Å. There are nine inequivalent C+0.89+ sites. In the first C+0.89+ site, C+0.89+ 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 1.73 Å. In the second C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fourth C+0.89+ site, C+0.89+ 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 1.73 Å. In the fifth C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the sixth C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the seventh C+0.89+ site, C+0.89+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.35 Å. The C–S bond length is 1.71 Å. In the eighth C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C+0.89+ site, C+0.89+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ 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+0.89+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to two C+0.89+ and one H1+ atom. The N–H bond length is 1.01 Å. There are twenty-four 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 C+0.89+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.89+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one C+0.89+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C+0.89+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Ag1+ and one C+0.89+ atom. In each ClO4 cluster, there are four 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 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH30C6(Se2N3)2 by Materials Project

MnH30(CN)6(Se)4 is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four MnH30(CN)6 clusters and four Se clusters. In each MnH30(CN)6 cluster, Mn2+ is bonded to six N3- atoms to form MnN6 octahedra that share corners with six CH3N tetrahedra. There are a spread of Mn–N bond distances ranging from 2.31–2.36 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 60°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 59°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the third C1- site, C1- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one MnN6 octahedra. The corner-sharing octahedral tilt angles are 58°. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, 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 third N3- site, N3- is bonded in a 4-coordinate geometry to one Mn2+, one C1-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are fifteen 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 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 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 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 C1- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In each Se cluster, there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Se2- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CIF5 by Materials Project

CF2(CIF5)2CIF4IF4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one difluoromethane molecule, one CIF4 cluster, two CIF5 clusters, and one IF4 cluster. In the CIF4 cluster, C is bonded in a water-like geometry to one I and two F atoms. The C–I bond length is 2.21 Å. There is one shorter (1.32 Å) and one longer (1.33 Å) C–F bond length. I is bonded in a distorted T-shaped geometry to one C and two F atoms. There are one shorter (2.00 Å) and one longer (2.02 Å) I–F bond lengths. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In each CIF5 cluster, C is bonded in a trigonal non-coplanar geometry to one I and three F atoms. The C–I bond length is 2.22 Å. All C–F bond lengths are 1.34 Å. I is bonded in a distorted T-shaped geometry to one C and two F atoms. There are one shorter (2.01 Å) and one longer (2.04 Å) I–F bond lengths. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one C atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one C atom. In the fourth F site, F is bonded in a single-bond geometry to one C atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the IF4 cluster, I is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of I–F bond distances ranging from 1.95–1.97 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgS8N9(ClO6)2 by Materials Project

(NAgN)2N2(NS2)4(N2S2O6Cl)4 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of four ammonia molecules, eight N2S2O6Cl clusters, four NAgN clusters, and eight NS2 clusters. In each N2S2O6Cl cluster, N+4.56+ is bonded in a distorted bent 150 degrees geometry to one S2- and one Cl1- atom. The N–S bond length is 1.80 Å. The N–Cl bond length is 1.55 Å. S2- is bonded in a distorted tetrahedral geometry to one N+4.56+ and three O2- atoms. There is two shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a bent 150 degrees geometry to two equivalent N+4.56+ atoms. In each NAgN cluster, Ag1+ is bonded in a linear geometry to two equivalent N+4.56+ atoms. Both Ag–N bond lengths are 2.09 Å. N+4.56+ is bonded in a single-bond geometry to one Ag1+ atom. In each NS2 cluster, N+4.56+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.50 Å. S2- is bonded in a distorted single-bond geometry to one N+4.56+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H10C3NCl9 by Materials Project

CSbCl2CSbH4Cl(H2)4(CHCl)2CClCCl2SbHCl2SbCl2NHClNH2Cl(HCl)2Cl2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one chloramine molecule, one chloramine molecule, one chlorine molecule, one chloromethane molecule, two chloromethane molecules, one dichloroantimony molecule, one dichloromethane molecule, two hydrochloric acid molecules, five hydrogen molecules, one CSbCl2 cluster, one CSbH4Cl cluster, and one SbHCl2 cluster. In the CSbCl2 cluster, C+1.33- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one Cl1- atom. The C–Sb bond length is 2.13 Å. The C–Cl bond length is 1.67 Å. Sb3+ is bonded in an L-shaped geometry to one C+1.33- and one Cl1- atom. The Sb–Cl bond length is 2.44 Å. There are two 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 C+1.33- atom. In the CSbH4Cl cluster, C+1.33- is bonded in a distorted tetrahedral geometry to three H1+ and one Cl1- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Cl bond length is 1.82 Å. Sb3+ is bonded in a distorted L-shaped geometry to one H1+ and one Cl1- atom. The Sb–H bond length is 1.73 Å. The Sb–Cl bond length is 2.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sb3+ 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 C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. Cl1- is bonded in a distorted single-bond geometry to one C+1.33- and one Sb3+ atom. In the SbHCl2 cluster, Sb3+ is bonded in a T-shaped geometry to one H1+ and two Cl1- atoms. The Sb–H bond length is 1.82 Å. There are one shorter (2.50 Å) and one longer (2.86 Å) Sb–Cl bond lengths. H1+ is bonded in a single-bond geometry to one Sb3+ atom. There are two 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.

36 MATERIALS SCIENCE↗