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At least 109 records · Page 6
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DOE OSTI2020

Materials Data on HgClO3 by Materials Project

HgO3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight HgO3Cl clusters. Hg is bonded in a distorted single-bond geometry to one O atom. The Hg–O bond length is 2.25 Å. There are three 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 1.49 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2O by Materials Project

H2O is Indium structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four water water molecules. there are four 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 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN4Cl(O2F)2 by Materials Project

Cr(NF)2N2ClO4 is Iron carbide-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ClO4 clusters, and four Cr(NF)2 clusters. In each ClO4 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each Cr(NF)2 cluster, Cr3+ is bonded in a distorted see-saw-like geometry to two equivalent N2+ and two equivalent F1- atoms. Both Cr–N bond lengths are 1.91 Å. Both Cr–F bond lengths are 1.79 Å. N2+ is bonded in a single-bond geometry to one Cr3+ atom. F1- is bonded in a single-bond geometry to one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe11MoC4 by Materials Project

MoFe5C2(Fe3C)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Fe3C sheet oriented in the (0, 1, 0) direction and one MoFe5C2 sheet oriented in the (0, 1, 0) direction. In the Fe3C sheet, there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.79 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.88 Å. In the third Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) Fe–C bond lengths. In the fourth Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.99–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Fe atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C site, C is bonded to six Fe atoms to form a mixture of corner and edge-sharing CFe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the MoFe5C2 sheet, Mo is bonded in a square co-planar geometry to four C atoms. There are a spread of Mo–C bond distances ranging from 2.10–2.12 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to one C atom. The Fe–C bond length is 1.90 Å. In the third Fe site, Fe is bonded in a square co-planar geometry to four C atoms. There are a spread of Fe–C bond distances ranging from 1.92–1.95 Å. There are two inequivalent C sites. In the first C site, C is bonded to two equivalent Mo and four Fe atoms to form a mixture of corner and edge-sharing CFe4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second C site, C is bonded to two equivalent Mo and four Fe atoms to form a mixture of corner and edge-sharing CFe4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeHO3 by Materials Project

HTeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two HTeO3 sheets oriented in the (0, 0, 1) direction. 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the second Te site, Te is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.89–2.13 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Zero-Valent Palladium Single-Atoms Catalysts Confined in Black Phosphorus for Efficient Semi-Hydrogenation

Single-atom catalysts (SACs) represent a new frontier in heterogeneous catalysis due to their remarkable catalytic properties and maximized atomic utilization. However, single atoms often bond to the support with polarized electron density and thus exhibit a high valence state, limiting their catalytic scopes in many chemical transformations. In this study, it is demonstrated that 2D black phosphorus (BP) acts as giant phosphorus (P) ligand to confine a high density of single atoms (e.g., Pd 1 , Pt 1 ) via atomic layer deposition. Unlike other 2D materials, BP with relatively low electronegativity and buckled structure favors the strong confinement of robust zero-valent palladium SACs in the vacancy site. Metallic Pd 1 /BP SAC shows a highly selective semi-hydrogenation of phenylacetylene toward styrene, distinct from metallic Pd nanoparticles that facilitate the formation of fully hydrogenated products. Density functional theory calculations reveal that Pd atom forms covalent-like bonding with adjacent P atoms, wherein H atoms tend to adsorb, aiding the dissociative adsorption of H 2 . Zero-valent Pd in the confined space favors a larger energy gain for the synthesis of partially hydrogenated product over the fully hydrogenated one. This work provides a new route toward the synthesis of zero-valent SACs on BP for organic transformations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO5 by Materials Project

H3OClO4 is alpha Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four water molecules and four HClO4 clusters. In each HClO4 cluster, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three 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 distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.66 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
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 HClO4 by Materials Project

HClO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of sixteen HClO4 clusters. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one H and one Cl atom. The O–Cl bond length is 1.65 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 1.43 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2SO4 by Materials Project

H2SO4 is Protactinium-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. there are two 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.58 Å. There are four 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 distorted water-like geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2SO4 by Materials Project

H2SO4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. there are two 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.59 Å. There are four 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 distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Diamond under extremes

Diamond is, by virtue of the covalent bonding between atoms and the very strong carbon to carbon bonds, the hardest natural material. It has been a fascinating material since its discovery, first as a decorative gem and more recently, for its numerous industrial uses because of its extreme hardness, elastic modulus, and optical transparency. In recent years, it has become a preferred ablator for laser shock experiments, and this has led to its choice as the capsule material for fusion experiments at the National Ignition Facility. Further, this review covers both experimental and computational (including machine learning) advancements in research on diamond subjected extreme conditions of temperature and pressure. The synergy between shock and ramp loading experiments and atomic level simulations is proving to be powerful in advancing our understanding of diamond under extremes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNO by Materials Project

PON1 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PON1 clusters. there are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.74 Å. In the second P5+ site, P5+ is bonded in a single-bond geometry to one N3- atom. The P–N bond length is 2.47 Å. In the third P5+ site, P5+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.65 Å) and one longer (1.72 Å) P–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.36 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one P5+ and two O2- atoms. There is one shorter (1.17 Å) and one longer (1.94 Å) N–O bond length. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one P5+ and one O2- atom. The N–O bond length is 1.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two N3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiH6ClO7 by Materials Project

Li(H2O)3ClO4 crystallizes in the hexagonal P6_3mc space group. The structure is one-dimensional and consists of two ClO4 clusters and one Li(H2O)3 ribbon oriented in the (0, 0, 1) direction. 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 Li(H2O)3 ribbon, Li is bonded to six equivalent O atoms to form face-sharing LiO6 octahedra. All Li–O bond lengths are 2.15 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 two equivalent Li and two equivalent H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cl2O7 by Materials Project

O7Cl2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four O7Cl2 clusters. 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 1.42 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both O–Cl bond lengths are 1.77 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. Cl is bonded to four O atoms to form corner-sharing ClO4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe(HO)7 by Materials Project

HgH5TeO6H2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one HgH5TeO6 ribbon oriented in the (0, 1, 1) direction. In the HgH5TeO6 ribbon, Hg1+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.18 Å. There are five 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 (1.64 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 1.01 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–1.98 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Hg1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3(HO2)4 by Materials Project

Ti3O8H4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four H2O ribbons oriented in the (0, 1, 0) direction and four H2Ti3O7 ribbons oriented in the (0, 1, 0) direction. In each H2O ribbon, there are two 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.48 Å. O2- is bonded in a distorted T-shaped geometry to three H1+ atoms. In each H2Ti3O7 ribbon, there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.79–1.88 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.85 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.76–1.87 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.49 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to one Ti4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H10C3NClO4 by Materials Project

C3H7NH3ClO4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two trimethylazanium molecules and two ClO4 clusters. In each ClO4 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 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗