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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgWO3 by Materials Project

MgWO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.18–2.23 Å. W4+ is bonded to six O2- atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of W–O bond distances ranging from 1.96–2.24 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent W4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent W4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KU2(PO4)3 by Materials Project

KU2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.91 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.24 Å) and three longer (2.27 Å) U–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGe2(PO4)3 by Materials Project

NaGe2P3O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.43 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.90 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZr2(AsO4)3 by Materials Project

KZr2(AsO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.87 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent AsO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Zr–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All As–O bond lengths are 1.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Zr4+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiBO3 by Materials Project

BiBO3 is Calcite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.22–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one B3+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2BO5 by Materials Project

BBi2O5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. Bi+3.50+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi+3.50+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti11BeO20 by Materials Project

BeTi11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. All Be–O bond lengths are 1.61 Å. There are eleven inequivalent Ti+3.45+ sites. In the first Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the second Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. In the third Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ti–O bond distances ranging from 1.89–2.20 Å. In the fourth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the fifth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the sixth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ti–O bond distances ranging from 1.97–2.08 Å. In the seventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the eighth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the ninth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the tenth Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ti–O bond distances ranging from 1.91–2.14 Å. In the eleventh Ti+3.45+ site, Ti+3.45+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Ti+3.45+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.45+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.45+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the seventh O2- site, O2- is bonded to four Ti+3.45+ atoms to form edge-sharing OTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Ti+3.45+ atoms to form edge-sharing OTi4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.45+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.45+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.45+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ti+3.45+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Be2+ and three Ti+3.45+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three Ti+3.45+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti+3.45+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+3.45+ atoms. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.45+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaIn2 by Materials Project

CaIn2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to six equivalent In atoms. All Ca–In bond lengths are 3.18 Å. In is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent In atoms. There are one shorter (3.07 Å) and three longer (3.27 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2O by Materials Project

Cs2O is zeta iron carbide structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. There are two shorter (2.84 Å) and one longer (3.27 Å) Cs–O bond lengths. O2- is bonded to six equivalent Cs1+ atoms to form a mixture of edge and corner-sharing OCs6 octahedra. The corner-sharing octahedral tilt angles are 52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NiO2)4 by Materials Project

Ba(NiO2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.69 Å. There are two inequivalent Ni+3.50+ sites. In the first Ni+3.50+ site, Ni+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing NiO6 octahedra. All Ni–O bond lengths are 2.02 Å. In the second Ni+3.50+ site, Ni+3.50+ is bonded to six O2- atoms to form edge-sharing NiO6 octahedra. There is four shorter (1.89 Å) and two longer (1.91 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ni+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ni+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Inherent stochasticity during insulator–metal transition in VO 2

Vanadium dioxide (VO 2 ), which exhibits a near-room-temperature insulator–metal transition, has great potential in applications of neuromorphic computing devices. Although its volatile switching property, which could emulate neuron spiking, has been studied widely, nanoscale studies of the structural stochasticity across the phase transition are still lacking. In this study, using in situ transmission electron microscopy and ex situ resistive switching measurement, we successfully characterized the structural phase transition between monoclinic and rutile VO 2 at local areas in planar VO 2 /TiO 2 device configuration under external biasing. After each resistive switching, different VO 2 monoclinic crystal orientations are observed, forming different equilibrium states. We have evaluated a statistical cycle-to-cycle variation, demonstrated a stochastic nature of the volatile resistive switching, and presented an approach to study in-plane structural anisotropy. Furthermore, our microscopic studies move a big step forward toward understanding the volatile switching mechanisms and the related applications of VO 2 as the key material of neuromorphic computing.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTiCl3 by Materials Project

LiTiCl3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Li–Cl bond lengths are 2.53 Å. Ti2+ is bonded to six Cl1- atoms to form corner-sharing TiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.43 Å) and four longer (2.53 Å) Ti–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti2+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn(MoSe)6 by Materials Project

KIn(MoSe)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a trigonal planar geometry to three Se atoms. There are one shorter (3.21 Å) and two longer (3.22 Å) K–Se bond lengths. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–Se bond distances ranging from 2.61–2.72 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.66 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.62–2.72 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the fifth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. The Mo–Mo bond length is 2.66 Å. There are a spread of Mo–Se bond distances ranging from 2.65–2.72 Å. In the sixth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In is bonded in a trigonal planar geometry to three Se atoms. There are one shorter (3.16 Å) and two longer (3.17 Å) In–Se bond lengths. There are six inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the fourth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the fifth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the sixth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLi2(MgSi)2 by Materials Project

Li2Ba(MgSi)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Li–Si bond lengths are 2.65 Å. Ba2+ is bonded to six equivalent Si4- atoms to form BaSi6 octahedra that share corners with eighteen equivalent MgSi4 tetrahedra, edges with six equivalent BaSi6 octahedra, and faces with two equivalent MgSi4 tetrahedra. All Ba–Si bond lengths are 3.56 Å. Mg2+ is bonded to four equivalent Si4- atoms to form MgSi4 tetrahedra that share corners with nine equivalent BaSi6 octahedra, corners with six equivalent MgSi4 tetrahedra, edges with three equivalent MgSi4 tetrahedra, and a faceface with one BaSi6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are one shorter (2.78 Å) and three longer (2.89 Å) Mg–Si bond lengths. Si4- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Ba2+, and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Multi-layering of SU-8 exhibits distinct geometrical transitions from circular to planarized profiles

The negative tone photoresist SU-8 permits the creation of micrometer-scale structures by optical lithography. It is also the most used photoresist in soft lithography for the fast-prototyping of microfluidic devices. Despite its importance, the effect of capillary forces on SU-8 multi-layering onto topographical features has not been thoroughly studied. In particular, the profile of the added layer has not been examined in detail. The overlaying process exhibits a set of distinct behaviors, or regimes, depending on the relative thickness of the overlay and the underlying rectangular pattern. We demonstrate how capillary effects control the profile of multi-layer microchannels in a predictable manner. We derive a simple static model to describe the evolution of the overlay as a function of dimensionless geometric parameters. Our study provides a critical understanding of the parameters that govern multi-layer spin coating.

Sauzade, Martin↗
DOE OSTI2020

Materials Data on Mn2N by Materials Project

Mn2N is zeta iron carbide-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Mn is bonded in a distorted trigonal planar geometry to three equivalent N atoms. There are a spread of Mn–N bond distances ranging from 1.93–1.96 Å. N is bonded to six equivalent Mn atoms to form a mixture of edge and corner-sharing NMn6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMo(PO4)2 by Materials Project

LiMo(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.55 Å. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.91–2.11 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mo5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UGa3Pd2 by Materials Project

UPd2Ga3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. All U–Pd bond lengths are 3.08 Å. Pd is bonded in a 12-coordinate geometry to three equivalent U and six equivalent Ga atoms. All Pd–Ga bond lengths are 2.65 Å. Ga is bonded in a 12-coordinate geometry to four equivalent Pd atoms.

36 MATERIALS SCIENCE↗