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At least 1,531 records · Page 85
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DOE OSTI2020

Materials Data on CeN2Cl5 by Materials Project

CeCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four N2Cl clusters and two CeCl4 ribbons oriented in the (1, 0, 0) direction. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.53 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N1+ atoms. In each CeCl4 ribbon, Ce3+ is bonded to six Cl1- atoms to form edge-sharing CeCl6 octahedra. There are a spread of Ce–Cl bond distances ranging from 2.51–2.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ce3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ce3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXe2F9 by Materials Project

Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve AsF6 clusters and twelve Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is one shorter (1.77 Å) and five longer (1.78 Å) As–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In four of the Xe2F3 clusters, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 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 bent 150 degrees geometry to two equivalent Xe atoms. In eight of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.21 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.22 Å) Xe–F bond lengths. There are three 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. In the third F site, F is bonded in a bent 150 degrees geometry to two Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PAuCl4 by Materials Project

Cl3PAuCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Cl3PAuCl clusters. Au1- is bonded in a linear geometry to one P5+ and one Cl1- atom. The Au–P bond length is 2.24 Å. The Au–Cl bond length is 2.30 Å. P5+ is bonded in a tetrahedral geometry to one Au1- and three Cl1- atoms. All P–Cl bond lengths are 2.02 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Au1- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WSCl4 by Materials Project

WSCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSCl4 clusters. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S2- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are three shorter (2.30 Å) and one longer (2.31 Å) W–Cl bond lengths. S2- is bonded in a single-bond geometry to one W6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WSCl4 by Materials Project

WSCl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight WSCl4 clusters. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S2- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are two shorter (2.30 Å) and two longer (2.31 Å) W–Cl bond lengths. S2- is bonded in a single-bond geometry to one W6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WSCl4 by Materials Project

WSCl4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSCl4 clusters. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S2- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are a spread of W–Cl bond distances ranging from 2.30–2.32 Å. S2- is bonded in a distorted single-bond geometry to one W6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgNO4 by Materials Project

HgNO4 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HgNO4 clusters. Hg is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Hg–O bond distances ranging from 2.01–2.46 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.36 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Hg atoms. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a water-like geometry to one Hg and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeN by Materials Project

NSe is red selenium-derived structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NSe clusters. there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Se1- atoms. Both N–Se bond lengths are 1.80 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two equivalent Se1- atoms. Both N–Se bond lengths are 1.81 Å. There are two inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the second Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WSCl4 by Materials Project

WSCl4 is alpha-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two WSCl4 clusters. W6+ is bonded in a distorted trigonal bipyramidal geometry to one S2- and four Cl1- atoms. The W–S bond length is 2.10 Å. There are three shorter (2.30 Å) and one longer (2.31 Å) W–Cl bond lengths. S2- is bonded in a distorted single-bond geometry to one W6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH6N by Materials Project

NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.60 Å. All B–H bond lengths are 1.22 Å. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2PdCl8 by Materials Project

PdAl2Cl8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PdAl2Cl8 clusters. Pd2+ is bonded in a square co-planar geometry to four Cl1- atoms. All Pd–Cl bond lengths are 2.34 Å. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.25 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Pd2+ and one Al3+ atom. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to one Pd2+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4S9 by Materials Project

P4S9 is BC8 structured and crystallizes in the cubic Ia-3 space group. The structure is zero-dimensional and consists of sixteen P4S9 clusters. there are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.92–2.12 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P+4.50+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent P+4.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4Pb2N6O19 by Materials Project

Hg4O(Pb(NO3)3)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight Hg4O clusters and one Pb(NO3)3 framework. In each Hg4O cluster, Hg2+ is bonded in a single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. O2- is bonded in a tetrahedral geometry to four equivalent Hg2+ atoms. In the Pb(NO3)3 framework, Pb4+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.86 Å. N+3.67+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+3.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one N+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNO4 by Materials Project

PNO4 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four PNO4 clusters. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.47–1.55 Å. N3+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.84 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted 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 P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2N2O7 by Materials Project

Cr2N2O7 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Cr2N2O7 clusters. Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–2.01 Å. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Reactivity and Structural Dynamics of Supported Metal Nanoclusters Using Electron Microscopy, in-situ X-Ray Spectroscopy, Electronic Structure Theories, and Molecular Dynamics Simulations

This research will provide new methods to determine the structures and compositions of heterogeneous catalysts as they exist in reaction conditions. The new tools will make it possible to understand how extremely small material structures—ones in a size range spanning from single atoms to larger polyatomic clusters—make it possible to carry out highly selective chemical transformations required to synthesize useful materials as well as for efficient energy production and utilization. The tools will make it possible to see how the atomic structures of catalytic materials evolve over time under the conditions of their use, and in this way provide understandings to guide the design of new energy-efficient catalysts. The work will make it possible to answer long standing questions that include the following. How does catalyst structure help guide molecules along specific reaction pathways? What are the important intermediates involved in these transformations? How do the structures and reactivity of catalytic materials, as well as the chemistry of their interfaces, vary with reaction conditions? Is it possible to develop new catalytic materials using new knowledge of the active structures and reaction mechanisms? The work will provide heretofore unavailable experimental tools that can be applied in advanced programs of research addressing such questions.

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

Materials Data on V2F9 by Materials Project

V2F9 crystallizes in the trigonal P3c1 space group. The structure is zero-dimensional and consists of two V2F9 clusters. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There is three shorter (1.76 Å) and three longer (2.11 Å) V–F bond length. In the second V+4.50+ site, V+4.50+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.74 Å) and three longer (1.93 Å) V–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom. In the second F1- site, F1- is bonded in an L-shaped geometry to two V+4.50+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4Se3Br2 by Materials Project

P4Se3Br2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight P4Se3Br2 clusters. there are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a water-like geometry to one Se2- and one Br1- atom. The P–Se bond length is 2.30 Å. The P–Br bond length is 2.29 Å. In the second P2+ site, P2+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to two P2+ atoms. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent P2+ atoms. Br1- is bonded in a single-bond geometry to one P2+ atom.

36 MATERIALS SCIENCE↗