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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn(BO4)4 by Materials Project

MnO5(B4O10)O is alpha Niobium phosphide structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two (B4O10)O clusters and two MnO5 clusters. In each (B4O10)O cluster, there are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.31–1.42 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.45 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.32–1.46 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a single-bond geometry to one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the sixth O site, O is bonded in a single-bond geometry to one B and one O atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.33 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one B and one O atom. In each MnO5 cluster, Mn is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.59–1.80 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the third O site, O is bonded in a distorted single-bond geometry to one Mn and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one Mn atom. In the fifth O site, O is bonded in a single-bond geometry to one Mn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeH12(Cl2O3)2 by Materials Project

(H2O)2H7O3HTeOCl4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight water molecules, four H7O3 clusters, and four HTeOCl4 clusters. In each H7O3 cluster, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.15 Å) and one longer (1.31 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 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In each HTeOCl4 cluster, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. Te4+ is bonded in a distorted square pyramidal geometry to one O2- and four Cl1- atoms. The Te–O bond length is 1.98 Å. There are a spread of Te–Cl bond distances ranging from 2.47–2.60 Å. O2- is bonded in a distorted single-bond geometry to one H1+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbHC2NCl11 by Materials Project

C2NHCl5SbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2NHCl5 clusters and four SbCl6 clusters. In each C2NHCl5 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The C–N bond length is 1.49 Å. All C–Cl bond lengths are 1.77 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The C–N bond length is 1.31 Å. Both C–Cl bond lengths are 1.67 Å. N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. H1+ is bonded in a single-bond geometry to one N3- atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.45 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSCl9 by Materials Project

SbCl6SCl3 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four SCl3 clusters and four SbCl6 clusters. In each SCl3 cluster, S6+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) S–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S6+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.38 Å) and four longer (2.43 Å) Sb–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In two of the SbCl6 clusters, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Sb–Cl bond lengths. 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↗
DOE OSTI2025

Machine Learning Atom Probe Tomography Tool For Automatic And Fast Clustering

The software uses a YOLO11 segmentation model trained on synthetic data to analyze APT datasets. The workflow operates as follows: 1. Data Slicing: The APT dataset is divided into multiple 2D cross-sections of a specified thickness. 2. Segmentation: The model identifies point-dense regions within each 2D slice. 3. 3D Reconstruction: Detected regions (masks) from all slices are combined and reconstructed back into the original 3D space, forming clusters. The integration with HPC resources enables the software to process large-scale APT datasets efficiently. This combination of automation and scalability reduces manual intervention, improves reproducibility, and accelerates the clustering workflow.

Tang, Yalei [Idaho National Laboratory (INL), Idah↗
DOE OSTI2020

Materials Data on H7NO6 by Materials Project

NH7O6NO3H7O3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, two H7O3 clusters, and two NH7O6 clusters. In each H7O3 cluster, there are seven 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 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.27 Å) H–O bond length. In the third 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 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 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 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. 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 trigonal non-coplanar geometry to three H1+ atoms. In each NH7O6 cluster, N5+ 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. There are seven 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 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.25 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are six 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 N5+ and one H1+ 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 trigonal non-coplanar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCl2O15 by Materials Project

UO7(ClO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four UO7 clusters. In each ClO4 cluster, there are four 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 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth 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 UO7 cluster, U is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.94–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh(ClO7)3 by Materials Project

(RhO6)2(O2)3(ClO4)6 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve water molecules, twelve ClO4 clusters, and four RhO6 clusters. In each ClO4 cluster, there are four 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 1.46 Å. In the third 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 fourth 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 each RhO6 cluster, Rh is bonded in a distorted octahedral geometry to six O atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Rh–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Rh atom. In the second O site, O is bonded in a single-bond geometry to one Rh atom. In the third O site, O is bonded in a single-bond geometry to one Rh atom. In the fourth O site, O is bonded in a single-bond geometry to one Rh atom. In the fifth O site, O is bonded in a single-bond geometry to one Rh atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbH5(O2F3)2 by Materials Project

H2(H3O2)2(H2O2)6(SbF4)4(F2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules, one hydrogen molecule, two hydrogen peroxide molecules, two water molecules, one H3O2 cluster, and two SbF4 clusters. In the H3O2 cluster, there are three 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 1.61 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.63 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.30 Å) H–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two H atoms. In the second O site, O is bonded in a 1-coordinate geometry to two H atoms. In each SbF4 cluster, Sb is bonded in a 2-coordinate geometry to four F atoms. There are a spread of Sb–F bond distances ranging from 1.77–2.30 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsS4N3 by Materials Project

NSAsN2S3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four N2S3 clusters and four NSAs clusters. In each N2S3 cluster, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N1+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one N1+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one N1+ atom. In each NSAs cluster, As5+ is bonded in a 1-coordinate geometry to one S2- atom. The As–S bond length is 2.34 Å. N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.63 Å. S2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Size-dependent second-order-like phase transitions in Fe nanocluster melting from low-temperature structural isomerization

Here, in this work, the melting phase transitions of Fe n nanoclusters with 10 ≤ n ≤ 100 atoms are investigated using classical many-body molecular dynamics simulations. For many cluster sizes, surface melting occurs at much lower temperatures than core melting. Surface and core melting points and energetic melting points (temperatures of maximum heat capacity, C v ) are calculated for all cluster sizes. Melting properties are found to be strong functions of cluster structure. Cluster sizes with closed-shell structures always have first-order-like phase transitions. Almost one-third of cluster sizes in the analyzed range exhibit second-order-like phase transitions due to the presence of multiple structural configurations close in energy. 1-shell clusters with one to a few more atoms than a neighboring closed-shell structure have very low surface melting points and very high energetic melting points compared to their closed-shell counterparts. In clusters above 50 atoms with certain core structures, melting of the surface before the core was observed.

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

Materials Data on Al2Se3O28 by Materials Project

Al2SeO16(SeO2)2(O2)4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules, two Al2SeO16 clusters, and four SeO2 clusters. In each Al2SeO16 cluster, there are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.00 Å. In the second Al site, Al is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.73–2.12 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–2.00 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Al, one Se, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Al atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.41 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Se and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Al atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Al and one O atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Se–O bond lengths are 1.64 Å. O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
NASA NTRS1984

A study of nucleation and growth of thin films by means of computer simulation: General features

Some of the processes involved in the nucleation and growth of thin films were simulated by means of a digital computer. The simulation results were used to study the nucleation and growth kinetics resulting from the various processes. Kinetic results obtained for impingement, surface migration, impingement combined with surface migration, and with reevaporation are presented. A substantial fraction of the clusters may form directly upon impingement. Surface migration results in a decrease in cluster density, and reevaporation of atoms from the surface causes a further reduction in cluster density.

Salik, J.↗
DOE OSTI2020

Materials Data on UH10Cl2O15 by Materials Project

UH10O11ClClO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ClO4 clusters and four UH10O11Cl clusters. In each ClO4 cluster, there are four 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 1.48 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth 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 each UH10O11Cl cluster, U is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.79–2.52 Å. There are ten inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third 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 fourth 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 fifth 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 sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth 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 ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one U and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one U and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one U and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one U and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one U and two H atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.48 Å. In the ninth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the tenth 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 eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TlH24(ClO2)6 by Materials Project

(Na3H19O11)2(TlCl6)2(H2)4H2O2 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, one water molecule, one Na3H19O11 cluster, and one TlCl6 cluster. In the Na3H19O11 cluster, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.43 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.58 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.99 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. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two 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 two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the TlCl6 cluster, Tl3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.58–2.71 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH4S6(NCl)6 by Materials Project

SnCl6(H2(NS)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four H2(NS)3 clusters and two SnCl6 clusters. In each H2(NS)3 cluster, there are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the third N+1.67+ site, N+1.67+ is bonded in a trigonal planar geometry to two H1+ and one S2- atom. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. The N–S bond length is 1.61 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N+1.67+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N+1.67+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+1.67+ atoms. In each SnCl6 cluster, Sn4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.47–2.50 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrCSN6(ClO4)2 by Materials Project

IrNCNS(N2)2(ClO4)2 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, four thiocyanic acid molecules, eight ClO4 clusters, and four IrN clusters. 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 1.47 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 1.44 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each IrN cluster, Ir4+ is bonded in a distorted single-bond geometry to one N2+ atom. The Ir–N bond length is 1.72 Å. N2+ is bonded in a single-bond geometry to one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se2Cl5 by Materials Project

Re6Se3Cl11Re6Se5Cl9 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Re6Se3Cl11 cluster and one Re6Se5Cl9 cluster. In the Re6Se3Cl11 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.50 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.54 Å. In the second Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.53 Å. In the third Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.56 Å. There are a spread of Re–Cl bond distances ranging from 2.34–2.48 Å. In the fourth Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.53 Å. In the fifth Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. There are one shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. There are one shorter (2.33 Å) and two longer (2.47 Å) Re–Cl bond lengths. In the sixth Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are one shorter (2.34 Å) and two longer (2.47 Å) Re–Cl bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the Re6Se5Cl9 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.37–2.54 Å. In the second Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. There are a spread of Re–Cl bond distances ranging from 2.36–2.55 Å. In the third Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are a spread of Re–Cl bond distances ranging from 2.39–2.46 Å. In the fourth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are one shorter (2.50 Å) and two longer (2.55 Å) Re–Se bond lengths. There are one shorter (2.39 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the fifth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are one shorter (2.50 Å) and two longer (2.55 Å) Re–Se bond lengths. There are one shorter (2.37 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the sixth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.51–2.55 Å. There are one shorter (2.39 Å) and one longer (2.54 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗