Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “cluster structure”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ReF7 by Materials Project

ReF7 is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ReF7 clusters. Re7+ is bonded in a pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Re–F bond distances ranging from 1.85–1.90 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IF7 by Materials Project

IF7 is alpha La-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four IF7 clusters. I is bonded in a pentagonal bipyramidal geometry to seven F atoms. There are a spread of I–F bond distances ranging from 1.85–1.90 Å. There are seven 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. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom. In the seventh F site, F is bonded in a single-bond geometry to one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2H2O3F4 by Materials Project

H2Te2O3F4 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of eight H2Te2O3F4 clusters. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.92 Å) and one longer (1.95 Å) Te–O bond length. There are one shorter (1.99 Å) and one longer (2.04 Å) Te–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
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 AlSeS2N2Cl5 by Materials Project

AlCl4N2SeS2Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AlCl4 clusters and four N2SeS2Cl clusters. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.19 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 a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each N2SeS2Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.78 Å. The N–S bond length is 1.59 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) N–S bond length. Se2- is bonded in a 2-coordinate geometry to one N4+ and one Cl1- atom. The Se–Cl bond length is 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ atom. Cl1- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCl3F2 by Materials Project

SbCl3F2 crystallizes in the tetragonal I4 space group. The structure is zero-dimensional and consists of two SbCl3F2 clusters. Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.32 Å) and one longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.91–2.13 Å. There are three 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 distorted single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4NOF by Materials Project

NH3OHF crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen NH3OHF clusters. N1- is bonded in a distorted tetrahedral geometry to three H1+ and one O2- atom. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.44 Å. O2- is bonded in a water-like geometry to one N1- and one H1+ atom. F1- is bonded in a distorted single-bond geometry to one H1+ atom.

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 SbCl3F2 by Materials Project

SbCl3F2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two SbCl3F2 clusters. Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two shorter (2.32 Å) and one longer (2.33 Å) Sb–Cl bond lengths. There are one shorter (1.91 Å) and two longer (2.12 Å) Sb–F bond lengths. There are three 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 distorted single-bond geometry to one Sb5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSXeNF10 by Materials Project

XeNSF4AsF6 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight AsF6 clusters and eight XeNSF4 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There is three shorter (1.77 Å) and three longer (1.78 Å) As–F bond length. There are six 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 the sixth F site, F is bonded in a single-bond geometry to one As atom. In each XeNSF4 cluster, Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.27 Å. The Xe–F bond length is 2.02 Å. N is bonded in a distorted bent 150 degrees geometry to one Xe and one S atom. The N–S bond length is 1.43 Å. S is bonded in a distorted tetrahedral geometry to one N and three F atoms. All S–F bond lengths are 1.54 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one S atom. In the second F site, F is bonded in a single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PC2N3Cl4 by Materials Project

C2PN3Cl4 is beta Sn-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four C2PN3Cl4 clusters. C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.34 Å) C–N bond length. The C–Cl bond length is 1.74 Å. P5+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent Cl1- atoms. Both P–N bond lengths are 1.62 Å. Both P–Cl bond lengths are 1.99 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are two 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 P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaSe3N2Cl5 by Materials Project

GaCl4N2Se3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four GaCl4 clusters and four N2Se3Cl clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.23 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In each N2Se3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) N–Se bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two Se2- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) N–Se bond length. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ atom. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The Se–Cl bond length is 2.28 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(O2F)2 by Materials Project

CoF2O4 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CoF2O4 clusters. Co is bonded in an octahedral geometry to four O and two F atoms. There are a spread of Co–O bond distances ranging from 1.75–1.79 Å. Both Co–F bond lengths are 1.84 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Co atom. In the second F site, F is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2Br3N by Materials Project

NSe2Br3 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight NSe2Br3 clusters. N1+ is bonded in a bent 120 degrees geometry to two Se2- atoms. Both N–Se bond lengths are 1.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.47 Å) and one longer (2.71 Å) Se–Br bond lengths. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one N1+ and two Br1+ atoms. There are one shorter (2.40 Å) and one longer (2.79 Å) Se–Br bond lengths. There are three inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom. In the second Br1+ site, Br1+ is bonded in a 2-coordinate geometry to two Se2- atoms. In the third Br1+ site, Br1+ is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCNCl6 by Materials Project

CSbNCl6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CSbNCl6 clusters. C4+ is bonded in a linear geometry to one N3- and one Cl1- atom. The C–N bond length is 1.17 Å. The C–Cl bond length is 1.59 Å. Sb5+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The Sb–N bond length is 2.32 Å. There are one shorter (2.37 Å) and four longer (2.38 Å) Sb–Cl bond lengths. N3- is bonded in a distorted linear geometry to one C4+ and one Sb5+ atom. There are four 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 C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH12C3N by Materials Project

C3H12NB is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of three C3H12NB clusters. B3+ is bonded to one N3- and three equivalent H1+ atoms to form BH3N tetrahedra that share corners with three equivalent CH3N tetrahedra. The B–N bond length is 1.63 Å. All B–H bond lengths are 1.22 Å. C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two equivalent CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three equivalent C4- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO4 by Materials Project

WO4 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two WO4 clusters. there are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.34 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.20 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted T-shaped geometry to three W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Trafficking of a nitrogenase FeMo-cofactor assembly intermediate

The maturation of the unique FeMo-cofactor of molybdenum nitrogenase is a multistep process requiring the sequential action of a series of maturase complexes. As a final step, the NifEN complex forms FeMo-cofactor from the precursor NifB-co, also called L-cluster, through replacement of an apical iron ion by molybdenum and the attachment of an organic homocitrate ligand. NifB-co is delivered by a small cofactor chaperone, NifX, and initially bound near the surface of the maturase NifEN. Here, we report high-resolution cryo-electron microscopy structures of NifEN in complex with NifX, showing NifB-co binding to NifEN in full detail, capturing both interacting partners in the act of cluster transfer. In a dynamic transfer complex, the large metal cluster is coordinated by single residues from both NifEN and NifX. In silico studies concur with these structures but suggest a third, internal conversion site where cluster maturation likely takes place.

metalloproteins↗