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At least 1,315 records · Page 73
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DOE OSTI2020

Materials Data on Bi2Ir by Materials Project

IrBi2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir is bonded to six Bi atoms to form a mixture of corner and edge-sharing IrBi6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ir–Bi bond distances ranging from 2.73–2.81 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to three equivalent Ir atoms. In the second Bi site, Bi is bonded in a 4-coordinate geometry to three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3Ir by Materials Project

IrCd3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Cd atoms to form IrCd12 cuboctahedra that share corners with four equivalent IrCd12 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with sixteen equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with eight equivalent CdCd8Ir4 cuboctahedra. There are four shorter (2.91 Å) and eight longer (3.02 Å) Ir–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Ir and eight Cd atoms to form distorted CdCd8Ir4 cuboctahedra that share corners with twelve equivalent CdCd8Ir4 cuboctahedra, edges with eight equivalent IrCd12 cuboctahedra, edges with eight equivalent CdCd8Ir4 cuboctahedra, faces with four equivalent IrCd12 cuboctahedra, and faces with ten equivalent CdCd8Ir4 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.02 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a distorted square co-planar geometry to four equivalent Ir and eight equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3PrIr2O9 by Materials Project

Ba3PrIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent PrO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.93–3.26 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent PrO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (3.02 Å) and six longer (3.04 Å) Ba–O bond lengths. Pr3+ is bonded to six equivalent O2- atoms to form PrO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Pr–O bond lengths are 2.32 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent PrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (1.97 Å) and three longer (2.07 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ir+4.50+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted corner and face-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Ir)2 by Materials Project

U(IrZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. All U–Zn bond lengths are 3.09 Å. Ir is bonded to twelve Zn atoms to form IrZn12 cuboctahedra that share corners with six equivalent IrZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ir cuboctahedra, and faces with six equivalent ZnUZn10Ir cuboctahedra. There are six shorter (2.53 Å) and six longer (2.83 Å) Ir–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ir and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.84 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ir, and ten Zn atoms to form distorted ZnUZn10Ir cuboctahedra that share corners with fifteen equivalent ZnUZn10Ir cuboctahedra, edges with two equivalent ZnUZn10Ir cuboctahedra, edges with three equivalent IrZn12 cuboctahedra, a faceface with one IrZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Ir cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrB4Ir3 by Materials Project

ZrIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine equivalent B3- atoms. There are three shorter (2.62 Å) and six longer (2.64 Å) Zr–B bond lengths. Ir+3.33+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.46 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a body-centered cubic geometry to six equivalent Ir+3.33+ and two equivalent B3- atoms. Both B–B bond lengths are 1.77 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Zr2+, four equivalent Ir+3.33+, and two equivalent B3- atoms. Both B–B bond lengths are 2.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaIn9Ir2 by Materials Project

BaIr2In9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to twelve equivalent In atoms to form face-sharing BaIn12 cuboctahedra. All Ba–In bond lengths are 3.90 Å. Ir is bonded in a 9-coordinate geometry to nine In atoms. There are three shorter (2.60 Å) and six longer (2.93 Å) Ir–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the second In site, In is bonded in a linear geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrPd3 by Materials Project

Pd3Ir is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded to twelve Pd atoms to form IrPd12 cuboctahedra that share corners with four equivalent IrPd12 cuboctahedra, corners with eight equivalent PdIr4Pd8 cuboctahedra, edges with eight equivalent IrPd12 cuboctahedra, edges with sixteen equivalent PdIr4Pd8 cuboctahedra, faces with four equivalent IrPd12 cuboctahedra, and faces with fourteen PdIr4Pd8 cuboctahedra. There are eight shorter (2.77 Å) and four longer (2.79 Å) Ir–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ir and eight Pd atoms to form PdIr4Pd8 cuboctahedra that share corners with twelve equivalent PdIr4Pd8 cuboctahedra, edges with eight equivalent IrPd12 cuboctahedra, edges with sixteen PdIr4Pd8 cuboctahedra, faces with four equivalent IrPd12 cuboctahedra, and faces with fourteen PdIr4Pd8 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.79 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded to four equivalent Ir and eight equivalent Pd atoms to form PdIr4Pd8 cuboctahedra that share corners with four equivalent PdIr4Pd8 cuboctahedra, corners with eight equivalent IrPd12 cuboctahedra, edges with twenty-four PdIr4Pd8 cuboctahedra, faces with six equivalent IrPd12 cuboctahedra, and faces with twelve PdIr4Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Ir by Materials Project

IrGe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to fourteen Ge atoms. There are eight shorter (2.78 Å) and six longer (3.21 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.78 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Ir and eight equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SmIr2O9 by Materials Project

Ba3SmIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent SmO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent SmO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.92–3.20 Å. Sm3+ is bonded to six equivalent O2- atoms to form SmO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–O bond lengths are 2.27 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent SmO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.97 Å) and three longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Sm3+, and one Ir+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeB4(IrOs)2 by Materials Project

CeB4(OsIr)2 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four B+1.50- atoms. All Ce–B bond lengths are 2.92 Å. Os2- is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are a spread of Os–B bond distances ranging from 2.13–2.18 Å. Ir+3.50+ is bonded in a 4-coordinate geometry to four B+1.50- atoms. There are a spread of Ir–B bond distances ranging from 2.12–2.19 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 5-coordinate geometry to one Ce3+, three equivalent Os2-, one Ir+3.50+, and one B+1.50- atom. The B–B bond length is 1.81 Å. In the second B+1.50- site, B+1.50- is bonded in a 6-coordinate geometry to one Ce3+, one Os2-, three equivalent Ir+3.50+, and one B+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2B2Ir by Materials Project

Cr2IrB2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 4-coordinate geometry to five B atoms. There are a spread of Cr–B bond distances ranging from 2.13–2.60 Å. In the second Cr site, Cr is bonded in a 6-coordinate geometry to seven B atoms. There are a spread of Cr–B bond distances ranging from 2.15–2.57 Å. Ir is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.13 Å) and one longer (2.30 Å) Ir–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Cr, one Ir, and two B atoms. There is one shorter (1.78 Å) and one longer (1.81 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to six Cr, two equivalent Ir, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LaIr2O9 by Materials Project

Ba3LaIr2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent LaO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent LaO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.89–3.37 Å. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All La–O bond lengths are 2.33 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LaO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.97 Å) and three longer (2.07 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ir+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSi7Ir3 by Materials Project

CaIr3Si7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent Si+1.71- atoms to form edge-sharing CaSi12 cuboctahedra. There are six shorter (3.14 Å) and six longer (3.19 Å) Ca–Si bond lengths. Ir+3.33+ is bonded in a 7-coordinate geometry to seven Si+1.71- atoms. There are a spread of Ir–Si bond distances ranging from 2.45–2.54 Å. There are two inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a trigonal planar geometry to three equivalent Ir+3.33+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and three equivalent Ir+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3YIr2O9 by Materials Project

Ba3YIr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent YO6 octahedra, and faces with six equivalent IrO6 octahedra. There are six shorter (2.98 Å) and six longer (3.01 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.94–3.11 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent IrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.22 Å. Ir+4.50+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.98 Å) and three longer (2.06 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ir+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ir+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te8Ir3 by Materials Project

Ir3Te8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ir+3.33+ is bonded to six Te+1.25- atoms to form corner-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are two shorter (2.68 Å) and four longer (2.71 Å) Ir–Te bond lengths. There are two inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 2-coordinate geometry to two equivalent Ir+3.33+ atoms. In the second Te+1.25- site, Te+1.25- is bonded in a 4-coordinate geometry to three equivalent Ir+3.33+ and one Te+1.25- atom. The Te–Te bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Water, Ion, and Proton Dynamics and Interactions in Nanoconfined Systems

The research was directed at understanding the role that nanoconfinement has on the dynamics and structure of liquids confined in nanometer size structures. Experiments were conducted using ultrafast infrared methods. The methods were two dimensional infrared (2D IR) spectroscopy and polarization pump-probe (PSPP) experiments. In addition FT-IR spectroscopy was used. To augment the experimental work, high level molecular dynamics simulations of the systems were conducted. The system used for confinement were nanoporous silica with essentially monodispersed pores. Pores of different diameters were studies, i.e., 2.5 nm to 8 nm. Water and organic liquids were investigated. The experiments were performed on a vibrational probe molecule, i.e., the CN stretch of the anion SeCN-. The 2D IR experiments measured spectral diffusion, which directly reported on the structural dynamics of the confined liquids. 2D IR was also used to perform chemical exchange measurements, which observed the formation and dissociation of molecular complexes with surface silanols. The PSPP experiments measured orientational relaxation of the probe molecule as well as it vibrational lifetime. All of the observables depended on the diameter of the pores and the type of liquid. The simulations of the observables provided detailed structural information on the structure of the confined liquids and there interactions with the surfaces. In addition to the study of the confinement in nanopores, water in hydrogels was also studied. The same experimental methods were used along with MD simulations. It was found the influence of hydrogels on water did not come from confinement of the water in the hydrogel polymer network, but rather from the interactions of the water with the individual monomers that compose the polymer. In addition, the temperature dependence of a polymer/water system was tracked from below to above the lower critical solution temperature to observe the nature of the phase separated polymer and how water responded to the phase separation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mid- to Far-Infrared Anisotropic Dielectric Function of HfS 2 and HfSe 2

The far-infrared (far-IR) remains a relatively underexplored region of the electromagnetic spectrum extending roughly from 20 to 100 µm in free-space wavelength. Research within this range has been restricted due to a lack of optical materials that can be optimized to reduce losses and increase sensitivity, as well as by the long free-space wavelengths associated with this spectral region. Here the exceptionally broad Reststrahlen bands of two Hf-based transition metal dichalcogenides (TMDs) that can support surface phonon polaritons (SPhPs) within the mid-infrared (mid-IR) into the terahertz (THz) are reported. In this vein, the IR transmission and reflectance spectra of hafnium disulfide (HfS 2 ) and hafnium diselenide (HfSe 2 ) flakes are measured and their corresponding dielectric functions are extracted. These exceptionally broad Reststrahlen bands (HfS 2 : 165 cm -1 ; HfSe 2 : 95 cm -1 ) dramatically exceed that of the more commonly explored molybdenum- (Mo) and tungsten- (W) based TMDs (≈5–10 cm -1 ), which results from the over sevenfold increase in the Born effective charge of the Hf-containing compounds. Further, this work therefore identifies a class of materials for nanophotonic and sensing applications in the mid- to far-IR, such as deeply sub-diffractional hyperbolic and polaritonic optical antennas, as is predicted via electromagnetic simulations using the extracted dielectric function.

36 MATERIALS SCIENCE↗