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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiSbWO6 by Materials Project

LiSbWO6 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Li1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.47–2.61 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There is two shorter (1.99 Å) and four longer (2.00 Å) Sb–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one W6+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMgCu2 by Materials Project

LaCu2Mg crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a distorted hexagonal planar geometry to six equivalent Cu atoms. All Mg–Cu bond lengths are 2.76 Å. La is bonded in a 8-coordinate geometry to eight equivalent Cu atoms. There are two shorter (2.92 Å) and six longer (3.10 Å) La–Cu bond lengths. Cu is bonded in a 7-coordinate geometry to three equivalent Mg and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCuAsO4 by Materials Project

CuTlAsO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.99 Å) Cu–O bond length. Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.60–3.11 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Tl1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiF3 by Materials Project

TiF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are two shorter (1.96 Å) and four longer (2.17 Å) Ti–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPdO3 by Materials Project

PdAgO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pd–O bond lengths. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form edge-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.07–2.47 Å. In the second Ag2+ site, Ag2+ is bonded in a distorted L-shaped geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pd4+ and one O2- atom. The O–O bond length is 1.39 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ag2+ and one O2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pd4+ and two equivalent Ag2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiF3 by Materials Project

TiF3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded in a distorted hexagonal planar geometry to six F1- atoms. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Fe17N3 by Materials Project

Nd2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.14 Å) and three longer (3.37 Å) Nd–Fe bond lengths. All Nd–N bond lengths are 2.53 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.35–2.74 Å. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form distorted FeNd2Fe10 cuboctahedra that share corners with four equivalent FeNd2Fe10 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, faces with four equivalent FeNd2Fe10 cuboctahedra, and faces with four equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.46 Å) and four longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with two equivalent FeNd2Fe10 cuboctahedra, corners with four equivalent NNd2Fe4 octahedra, and faces with four equivalent FeNd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High Pressure Infiltration/Expulsion of Aqueous NaCl in Planar Hydrophobic Nanopores

Pressure-driven permeation of water in a poorly wettable material results in a conversion of mechanical work into surface free energy representing a new form of energy storage, or absorption. When water is replaced by a concentrated electrolyte solution, the storage capacity of a nanoporous medium becomes comparable to high-end supercapacitors. The addition of salt can also reduce the hysteresis of the infiltration/expulsion cycle. Our molecular simulations provide a theoretical perspective into the mechanisms involved in the process, and underlying structures and interactions in compressed nanoconfined solutions. Specifically, we consider aqueous NaCl in planar confinements of widths of 1.0 nm and 1.64 nm and pressures of up to 3 kbar. Open ensemble Monte Carlo simulations utilizing fractional exchanges of molecules for efficient additions/removal of ions have been utilized in conjunction with pressure-dependent chemical potentials to model bulk phases under pressure. Confinements open to these pressurized bulk, aqueous electrolyte phases show reversibility at narrow pore sizes and irreversibility in wider ones, consistent with experiment, as well as strong hysteresis at both pore size. The addition of salt results in significant increases in the solid/liquid interfacial tension in narrower pores and associated infiltration and expulsion pressures. Furthermore, these changes are consistent with strong desalination effects at the lower pore size observed irrespective of external pressure and initial concentration.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Ce2Fe17N3 by Materials Project

Ce2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.12 Å) and three longer (3.34 Å) Ce–Fe bond lengths. All Ce–N bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.72 Å. In the second Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent NCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent NCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. The Fe–N bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–N bond length is 1.92 Å. N is bonded to two equivalent Ce and four Fe atoms to form NCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent NCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Fe17N3 by Materials Project

Sm2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.11 Å) and three longer (3.33 Å) Sm–Fe bond lengths. All Sm–N bond lengths are 2.51 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with four equivalent FeSm2Fe10 cuboctahedra, corners with two equivalent NSm2Fe4 octahedra, faces with four equivalent FeSm2Fe10 cuboctahedra, and faces with four equivalent NSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.72 Å. The Fe–N bond length is 1.89 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–Fe bond length is 2.66 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. N is bonded to two equivalent Sm and four Fe atoms to form NSm2Fe4 octahedra that share corners with two equivalent FeSm2Fe10 cuboctahedra, corners with four equivalent NSm2Fe4 octahedra, and faces with four equivalent FeSm2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Fe17N3 by Materials Project

Tb2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.10 Å) and three longer (3.32 Å) Tb–Fe bond lengths. All Tb–N bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form FeTb2Fe10 cuboctahedra that share corners with four equivalent FeTb2Fe10 cuboctahedra, corners with two equivalent NTb2Fe4 octahedra, faces with four equivalent FeTb2Fe10 cuboctahedra, and faces with four equivalent NTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–N bond length is 1.88 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–Fe bond length is 2.65 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Tb and thirteen Fe atoms. The Fe–Fe bond length is 2.39 Å. N is bonded to two equivalent Tb and four Fe atoms to form NTb2Fe4 octahedra that share corners with two equivalent FeTb2Fe10 cuboctahedra, corners with four equivalent NTb2Fe4 octahedra, and faces with four equivalent FeTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe17N3 by Materials Project

Dy2Fe17N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a trigonal planar geometry to four Fe and three equivalent N atoms. There are one shorter (3.10 Å) and three longer (3.32 Å) Dy–Fe bond lengths. All Dy–N bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, faces with four equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one N atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–N bond length is 1.87 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one N atom. The Fe–Fe bond length is 2.65 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. The Fe–Fe bond length is 2.39 Å. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent NDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LiN by Materials Project

LiBa3N crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a distorted hexagonal planar geometry to six equivalent Ba atoms. All Li–Ba bond lengths are 4.15 Å. Ba is bonded in a distorted L-shaped geometry to two equivalent Li and two equivalent N atoms. Both Ba–N bond lengths are 2.74 Å. N is bonded to six equivalent Ba atoms to form face-sharing NBa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3Hg by Materials Project

HgIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hg is bonded in a distorted hexagonal planar geometry to twelve equivalent In atoms. There are six shorter (3.29 Å) and six longer (3.49 Å) Hg–In bond lengths. In is bonded to four equivalent Hg and eight equivalent In atoms to form a mixture of distorted corner, edge, and face-sharing InIn8Hg4 cuboctahedra. There are a spread of In–In bond distances ranging from 3.27–3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Mn17C3 by Materials Project

Gd2Mn17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a trigonal planar geometry to four Mn and three equivalent C atoms. There are one shorter (3.20 Å) and three longer (3.38 Å) Gd–Mn bond lengths. All Gd–C bond lengths are 2.49 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form distorted MnGd2Mn10 cuboctahedra that share corners with four equivalent MnGd2Mn10 cuboctahedra, corners with two equivalent CGd2Mn4 octahedra, faces with four equivalent MnGd2Mn10 cuboctahedra, and faces with four equivalent CGd2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Mn bond distances ranging from 2.42–2.65 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.67 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–Mn bond length is 2.58 Å. The Mn–C bond length is 1.90 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. The Mn–Mn bond length is 2.34 Å. C is bonded to two equivalent Gd and four Mn atoms to form CGd2Mn4 octahedra that share corners with two equivalent MnGd2Mn10 cuboctahedra, corners with four equivalent CGd2Mn4 octahedra, and faces with four equivalent MnGd2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnHgO3 by Materials Project

HgSnO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Hg2+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Hg–O bond lengths are 2.25 Å. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Sn–O bond lengths are 2.11 Å. O2- is bonded in a 3-coordinate geometry to one Hg2+ and two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe12Co5N3 by Materials Project

Ce2Fe12Co5N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a trigonal planar geometry to four Co and three equivalent N atoms. There are one shorter (3.16 Å) and three longer (3.34 Å) Ce–Co bond lengths. All Ce–N bond lengths are 2.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Co and one N atom. There are two shorter (2.45 Å) and two longer (2.69 Å) Fe–Co bond lengths. The Fe–N bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to three Co and one N atom. There are two shorter (2.44 Å) and one longer (2.62 Å) Fe–Co bond lengths. The Fe–N bond length is 1.93 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce, eight Fe, and two equivalent Co atoms to form distorted CoCe2Fe8Co2 cuboctahedra that share corners with four equivalent CoCe2Fe8Co2 cuboctahedra, corners with two equivalent NCe2Fe4 octahedra, faces with four equivalent CoCe2Fe8Co2 cuboctahedra, and faces with four equivalent NCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Co–Co bond lengths are 2.65 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one Ce, nine Fe, and four Co atoms. The Co–Co bond length is 2.35 Å. N is bonded to two equivalent Ce and four Fe atoms to form NCe2Fe4 octahedra that share corners with two equivalent CoCe2Fe8Co2 cuboctahedra, corners with four equivalent NCe2Fe4 octahedra, and faces with four equivalent CoCe2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Percolation effect in thick film superconductors: Using a Bi(Pb)SrCaCuO based paste to prepare a superconducting planar transformer

A thick film superconductor paste has been developed to study the properties of granulated superconductor materials, to observe the percolation effect and to confirm the theory of the conducting mechanism in the superconducting thick films. This paste was also applied to make a superconducting planar transformer. Due to the T(sub c) and advantageous current density properties the base of the past was chosen to be of Bi(Pb)SrCaCu) system. For contacts a conventional Ag/Pt paste was used. The critical temperature of the samples were between 110 K and 115 K depending on the printed layer thickness. The critical current density -at the boiling temperature of the liquid He- was between 200 - 300 A/sq cm. The R(T) and V(I) functions were measured with different parameters. The results of the measurements have confirmed the theory of conducting mechanism in the material. The percolation structure model has been built and described. As an application, a superconducting planar thick film transformer was planned and produced. Ten windings of the transformer were printed on one side of the alumina substrate and one winding was printed on the other side. The coupling between the two sides was possible through the substrate. The samples did not need special drying and firing parameters. After the preparation, the properties of the transformer were measured. The efficiency ans the losses were determined. Finally, some fundamental advantages and problems of the process were discussed.

Sali, Robert↗