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At least 1,009 records · Page 56
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DOE OSTI2020

Materials Data on CuH3NCl by Materials Project

CuNH3Cl is Graphite-like structured and crystallizes in the cubic I2_13 space group. The structure is zero-dimensional and consists of eight CuNH3Cl clusters. Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.91 Å. The Cu–Cl bond length is 2.12 Å. N3- is bonded in a distorted tetrahedral geometry to one Cu1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3O4 by Materials Project

Sn3O4 is Protactinium structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of two Sn3O4 clusters. there are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) Sn–O bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Sn–O bond lengths are 2.10 Å. O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeF6 by Materials Project

TeF6 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TeF6 clusters. Te6+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuI4 by Materials Project

CuI4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two CuI4 clusters. Cu is bonded in a tetrahedral geometry to four I atoms. There are one shorter (2.52 Å) and three longer (2.53 Å) Cu–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Cu atom. In the second I site, I is bonded in a single-bond geometry to one Cu atom. In the third I site, I is bonded in a single-bond geometry to one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXe2OF15 by Materials Project

XeF5XeOF4SbF6 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two SbF6 clusters, two XeF5 clusters, and two XeOF4 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted 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. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a 5-coordinate geometry to five F atoms. There are a spread of Xe–F bond distances ranging from 1.95–1.98 Å. 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 single-bond geometry to one Xe atom. In each XeOF4 cluster, Xe is bonded in a square pyramidal geometry to one O and four F atoms. The Xe–O bond length is 1.83 Å. All Xe–F bond lengths are 2.03 Å. O is bonded in a single-bond geometry to one Xe atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeO2F7 by Materials Project

XeO2FSbF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SbF6 clusters and four XeO2F clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are six 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. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeO2F cluster, Xe is bonded in a 3-coordinate geometry to two O and one F atom. Both Xe–O bond lengths are 1.85 Å. The Xe–F bond length is 2.03 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH12N2(O2F3)2 by Materials Project

(NH6O2)2SiF6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight NH6O2 clusters and four SiF6 clusters. In each NH6O2 cluster, N1- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. The N–O bond length is 1.41 Å. There are six 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 distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one N1- and one H1+ atom. In each SiF6 cluster, Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.71 Å) and four longer (1.73 Å) Si–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Graphene-extracted membrane lipids facilitate the activation of integrin α v β 8

Despite the remarkable electrochemical properties of graphene, strong van der Waals attraction between graphene and biomolecules often causes cytotoxicity, which hinders its applications in the biomedical field. Unfortunately, surface passivation of graphene might stimulate undesired immune response as the nanomaterial triggers cytokine production through membrane receptor activation. In this work, we use all-atom Molecular Dynamics (MD) simulations to unravel the underlying mechanism of graphene-induced inside-out activation of integrin αvβ8, a prominent membrane receptor expressed in immune cells. We model the transmembrane (TM) domains of integrin αvβ8 in a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) lipid bilayer and observe the structural changes in the integrin–membrane complex when interacting with a graphene nanosheet across the membrane. We find that the β8 TM domain interacts with the graphene nanosheet directly or indirectly through extracted lipids, facilitating the pulling of a β8 subunit away from an αv subunit and thus leading to the disruption of the TM domain association by breaking the hydrophobic cluster in the cytoplasmic domains of the αv and β8 subunits. Alanine substitution of two conserved phenylalanine residues on the αv subunit at this hydrophobic cluster further reveals the importance of a stable T-shaped structure in retaining integrin in its inactive state. Our results agree with previous studies on the interactions between other integrin subtypes and their endogenous activators, suggesting an intriguing role that the graphene nanosheet may play in the integrin-related signal transduction during its interaction with the membrane.

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

Materials Data on SICl7 by Materials Project

SCl3ICl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ICl4 clusters and four SCl3 clusters. In each ICl4 cluster, I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.47–2.61 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one I5+ atom. In each SCl3 cluster, S2+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. All S–Cl bond lengths are 2.03 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSCl7 by Materials Project

AlCl4SCl3 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two AlCl4 clusters and two SCl3 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 2.15–2.17 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 SCl3 cluster, S4+ is bonded in a trigonal non-coplanar geometry to three Cl1- atoms. All S–Cl bond lengths are 2.02 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on XeO3 by Materials Project

XeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four XeO3 clusters. Xe is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Xe–O bond distances ranging from 1.88–1.92 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Xe atom. In the second O site, O is bonded in a single-bond geometry to one Xe atom. In the third O site, O is bonded in a distorted single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeI4 by Materials Project

TeI4 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of four TeI4 clusters. Te4+ is bonded to six I1- atoms to form edge-sharing TeI6 octahedra. There are a spread of Te–I bond distances ranging from 2.80–3.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtXeF11 by Materials Project

XeF5PtF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PtF6 clusters and four XeF5 clusters. In each PtF6 cluster, Pt is bonded in an octahedral geometry to six F atoms. There are a spread of Pt–F bond distances ranging from 1.90–1.96 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pt atom. In the second F site, F is bonded in a single-bond geometry to one Pt atom. In the third F site, F is bonded in a single-bond geometry to one Pt atom. In the fourth F site, F is bonded in a single-bond geometry to one Pt atom. In the fifth F site, F is bonded in a single-bond geometry to one Pt atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is two shorter (1.98 Å) and three longer (1.99 Å) Xe–F bond length. 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 single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeF11 by Materials Project

XeF5SbF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbF6 clusters and four XeF5 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are five 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. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is three shorter (1.97 Å) and two longer (1.98 Å) Xe–F bond length. 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 single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiS4 by Materials Project

SiS4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two SiS4 clusters. Si4+ is bonded in a tetrahedral geometry to four S1- atoms. There are a spread of Si–S bond distances ranging from 2.14–2.16 Å. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the second S1- site, S1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the third S1- site, S1- is bonded in a distorted single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb19Mg8 by Materials Project

Mg8Yb19 is Tungsten structured and crystallizes in the cubic Im-3 space group. The structure is zero-dimensional and consists of two Mg8Yb19 clusters. Mg is bonded in a 7-coordinate geometry to seven Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.41–3.58 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 2-coordinate geometry to two equivalent Mg atoms. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeO3 by Materials Project

SeO3 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two SeO3 clusters. Se6+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.61–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaI3 by Materials Project

GaI3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two GaI3 clusters. Ga3+ is bonded to four I1- atoms to form edge-sharing GaI4 tetrahedra. There are a spread of Ga–I bond distances ranging from 2.52–2.72 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗