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DOE OSTI2020

Materials Data on BaCdAs2O7 by Materials Project

BaCdAs2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.11 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.56 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CdO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CdO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of As–O bond distances ranging from 1.69–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Cd2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two As5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cd2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Cd2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Cd2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cd2+, and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Reductive Dynamic and Static Excited State Quenching of a Homoleptic Ruthenium Complex Bearing Aldehyde Groups

A new homoleptic Ru polypyridyl complex bearing two aldehyde groups on each bipyridine ligand, [Ru(dab) 3 ](PF 6 ) 2 , where dab is 4,4′-dicarbaldehyde-2,2′-bipyridine, was synthesized, characterized, and utilized for iodide photo-oxidation studies. In acetonitrile (CH 3 CN) solution, the complex displayed an intense metal-to-ligand charge transfer (MLCT) absorbance maximum at 475 nm (ε = 22,000 M –1 cm –1 ) and an infrared (IR) band at 1712 cm –1 assigned to the pendent aldehyde groups. Visible light excitation in air-saturated solution resulted in room temperature photoluminescence (PL) with a maximum at 675 nm, a quantum yield, ϕ PL = 0.048, and an excited state lifetime, τ ο = 440 ns, from which radiative and nonradiative relaxation rate constants were extracted, k r = 9.1 × 10 4 s –1 and knr = 1.8 × 10 6 s –1 . Pulsed visible light excitation yielded transient UV–vis and IR absorption spectra consistent with an MLCT excited state; relaxation occurred with the maintenance of two isosbestic points in the visible region, and a lifetime that agreed with that measured by time-resolved PL. Cyclic voltammetry studies in a CH 3 CN solution with 0.1 M TBAPF 6 electrolyte revealed a quasi-reversible oxidation, E°(Ru III/II ) = +1.25 V vs. Fc +/0 , and three sequential one-electron reductions at −1.10, −1.25, and −1.54 V vs. Fc +/0 . Here, an excited state reduction potential of E°(Ru *2+/+ ) = +0.89 V vs. Fc +/0 was estimated with the Rehm–Weller expression. Titration of tetrabutylammonium iodide, TBAI, into a CD 3 CN solution of [Ru(dab) 3 ](PF 6 ) 2 resulted in significant shifts in the aldehyde H atom and 3,3′-biypridyl resonances that were analyzed with a 1:1 equilibrium model, from which K eq = 460 M –1 was extracted, increasing to 5800 M –1 when the solvent was changed to acetone-d 6 . Iodide titrations resulted in a significant quenching of the [Ru(dab) 3 ] *2+ lifetime and quantum yield in both CH 3 CN and acetone solvents. In CH 3 CN, the quenching was mainly dynamic and well described by the Stern–Volmer model, from which a quenching rate constant, k q , of 4.5 × 10 10 M –1 s –1 and an equilibrium constant, K eq , of 8.3 × 10 3 M –1 were obtained. In acetone, the static quenching pathway by iodide was greatly enhanced, with a K eq of 1.2 × 10 4 M –1 and a higher k q of 9.2 × 10 10 M –1 s –1 .

Aldehydes↗
DOE OSTI2020

Materials Data on ZnCdB2O5 by Materials Project

CdZnB2O5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.63 Å. Zn2+ is bonded to four O2- atoms to form distorted corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.08 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Cd2+, two equivalent Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4CdS5 by Materials Project

Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with five equivalent MnS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–S bond distances ranging from 2.57–2.65 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent MnS6 octahedra, and edges with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.64 Å) and four longer (2.73 Å) Cd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The S–Cd bond length is 2.73 Å. In the second S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third S2- site, S2- is bonded to four equivalent Mn2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMn4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of S–Mn bond distances ranging from 2.57–2.65 Å. The S–Cd bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CdC2Cl2O5 by Materials Project

Rb2CdC2O5Cl2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.33 Å. There are a spread of Rb–Cl bond distances ranging from 3.35–3.80 Å. Cd2+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. Both Cd–Cl bond lengths are 2.61 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.51 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Cd2+, and one C4+ atom. Cl1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Cd2+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCdSnS4 by Materials Project

BaCdSnS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.38 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.35 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.36 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cd–S bond distances ranging from 2.51–2.63 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra and an edgeedge with one SnS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.50–2.63 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.41–2.44 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share an edgeedge with one CdS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.45 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the third S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Sn4+ atom to form distorted corner-sharing SBa2CdSn trigonal pyramids. In the fourth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdSn trigonal pyramids. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded to two Ba2+, one Cd2+, and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SBa2CdSn trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Cd2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+, one Cd2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Efficient, Color-Stable, and Long-Lived White Organic Light-Emitting Diodes Utilizing Phosphorescent Molecular Aggregates

Highly efficient and stable single-stack hybrid white organic light-emitting diode (WOLED) devices are developed using two emissive layers: one with amber-colored phosphorescent molecular-aggregate emission from the Pd(II) complex, Pd(II) 7-(3-(pyridine-2-yl-κN)phenoxy-κC)(benzo-κC)([c]benzo[4,5]imidazo-κN)[1,2-a][1,5]naphthyridine, Pd3O8-Py5, and the other with blue fluorescence emission. Here, an optimized device structure achieves high color stability under various current densities, an external quantum efficiency (EQE) of 45.5%, a power efficiency of 97.4 Lm W -1 , and an estimated LT 95 (operational time to 95% of the initial luminance) of 50 744 h at an initial luminance of 1000 cd m -2 .

36 MATERIALS SCIENCE↗
NASA NTRS1975

LK39F1 S/N U-1 infrared detector

A multilayered (Hg,Cd)Te detector is described with three infrared bands. Nominal cut-off wavelengths for each band are as follows: (1) Channel 1 - 3 microns, (2) Channel 2 - 6 microns, and (3) Channel 3 - 11 microns. The multilayered detector is mounted in a Honeywell LK39 glass dewar. Accompanying the detector/dewar assembly is a three-channel preamplifier package capable of switching each detector to the single channel input of the HRB Singer Reconfax 4 Mark 4 Infrared Scanner.

Source record↗
DOE OSTI2020

Semi-transparent p-type barium copper sulfide as a back contact interface layer for cadmium telluride solar cells

Optically transparent p-type materials play a critical role in transparent electronics including photovoltaic (PV) devices. P-type sulfide materials offer an alternative to oxides for PV application due to improved hole transport properties. Here, we report the solution-based synthesis of earth-abundant p-type transparent conducting barium copper sulfide (α-BaCu 4 S 3 , BCS) thin films. These films were characterized using scanning electron microscopy, X-ray diffraction, UV–Vis–NIR spectrophotometry, Raman spectroscopy, and spectroscopic ellipsometry. BCS films of ~100 nm thickness transmit >70% of visible light. We report on tests of the hole transport properties of these BCS films for cadmium telluride (CdTe) photovoltaics, finding that the BCS deposition process forms a beneficial tellurium (Te) rich surface on CdTe by selectively removing Cd from the surface. Based on our study, the BCS interface layer plays dual functions for CdTe PV devices as a hole transport material and as an etchant, enhancing the resulting device performance. We observed a significant increase in open-circuit voltage of CdTe solar cells with the BCS buffer layer. Furthermore, we discuss semitransparent CdTe solar cells with BCS as a hole transport layer and indium tin oxide as a finishing electrode. Semitransparent CdTe solar cells shows 13.3% conversion efficiency for the front side illumination and 1.2% efficiency for back side illumination, indicating high recombination of charge carriers generated close to the rear CdTe/BCS/ITO contact.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Dynamics of cD clusters of galaxies. II: Analysis of seven Abell clusters

We have investigated the dynamics of the seven Abell clusters A193, A399, A401, A1795, A1809, A2063, and A2124, based on redshift data reported previously by us (Hill & Oegerle, (1993)). These papers present the initial results of a survey of cD cluster kinematics, with an emphasis on studying the nature of peculiar velocity cD galaxies and their parent clusters. In the current sample, we find no evidence for significant peculiar cD velocities, with respect to the global velocity distribution. However, the cD in A2063 has a significant (3 sigma) peculiar velocity with respect to galaxies in the inner 1.5 Mpc/h, which is likely due to the merger of a subcluster with A2063. We also find significant evidence for subclustering in A1795, and a marginally peculiar cD velocity with respect to galaxies within approximately 200 kpc/h of the cD. The available x-ray, optical, and galaxy redshift data strongly suggest that a subcluster has merged with A1795. We propose that the subclusters which merged with A1795 and A2063 were relatively small, with shallow potential wells, so that the cooling flows in these clusters were not disrupted. Two-body gravitational models of the A399/401 and A2063/MKW3S systems indicate that A399/401 is a bound pair with a total virial mass of approximately 4 x 10(exp 15) solar mass/h, while A2063 and MKW3S are very unlikely to be bound.

Oegerle, William R.↗
DOE OSTI2020

Materials Data on Cd2(TeO3)3 by Materials Project

Cd2Te3O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.54 Å. In the second Cd2+ site, Cd2+ is bonded to seven O2- atoms to form distorted CdO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra and an edgeedge with one CdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cd–O bond distances ranging from 2.32–2.59 Å. There are three inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent CdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.63 Å. In the third Te+4.67+ site, Te+4.67+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.94 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.67+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te+4.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Te+4.67+ atom. In the eighth O2- site, O2- is bonded to three Cd2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra. In the ninth O2- site, O2- is bonded to three Cd2+ and one Te+4.67+ atom to form a mixture of distorted edge and corner-sharing OCd3Te tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30CdSiO32 by Materials Project

Mg30CdSiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CdO6 octahedra, corners with two equivalent SiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.14 Å) and two longer (2.16 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.15 Å) and two longer (2.16 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.26 Å) and two longer (2.27 Å) Cd–O bond lengths. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.21 Å) and two longer (2.23 Å) Si–O bond lengths. There are twelve inequivalent O sites. In the first O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to five Mg and one Cd atom to form a mixture of edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.04 Å. In the seventh O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Mg bond distances ranging from 2.04–2.17 Å. In the eighth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.17 Å. In the eleventh O site, O is bonded to five Mg and one Si atom to form a mixture of edge and corner-sharing OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of O–Mg bond distances ranging from 2.08–2.16 Å. In the twelfth O site, O is bonded to five Mg and one Cd atom to form OMg5Cd octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.16 Å) and two longer (2.17 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZrCdH8(C4O11)2 by Materials Project

SrZrCdH8(C2O5)4O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four water molecules and one SrZrCdH8(C2O5)4 framework. In the SrZrCdH8(C2O5)4 framework, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.69 Å. Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.26 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.53 Å) Cd–O bond lengths. There are four inequivalent C+3.75+ sites. In the first C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C+3.75+ site, C+3.75+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cd2+, and one C+3.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one Cd2+, and one C+3.75+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+3.75+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C+3.75+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C+3.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Alkaline Earth-Based Ternary Chalcogenide Nanocrystals: Cadmium- and Lead-Free Optical Materials

As some of the most abundant elements on the Earth’s crust, alkaline earths bear great potential in Cd- and Pb-free catalytic, energy conversion, and light-emitting devices. Further, because large electropositive alkaline earths (Ae) can adopt high coordination numbers, they offer structural complexity beyond the tetrahedral (c-Si, II–VI, III–V) or octahedral (IV–VI) atomic sites that─with the notable exception of halide perovskites─are ubiquitous among nanocrystalline semiconductors. Here, in this work, we present a general route to photoluminescent 6–125 nm nanocrystals of ternary AeIn 2 Ch 4 semiconductors (Ae = Sr, Ba; Ch = S, Se) featuring eight- (Ae) as well as four-coordinate (In and Ch) atomic sites. Powder X-ray diffraction, electron microscopy, optical absorption, photoluminescence, and solid-state (ss)NMR spectroscopies attest to the ternary composition and phase purity of the nanocrystals. Continuous shape measures pinpoint the degree of distortion of individual crystallographic sites from ideal coordination polyhedra, allowing us to identify two very distinct types of Se coordination environments. Based on their higher order, pseudo-3-fold rotational symmetry, we assign 77 Se ssNMR peaks with negligible chemical shift anisotropy (CSA) to pyramidalized Se sites with vacant-trigonal bipyramid-like geometries and those with larger CSA to lower symmetry Se sites with seesaw-distorted geometries. Calculations help to better understand the electronic band structure of these materials. The nanocrystals are stable at room temperature in open air for several weeks, and some compositions up to 1000 °C under Ar, making them strong candidates for practical applications.

alkaline earth↗
DOE OSTI2020

Materials Data on Cd2Te2O7 by Materials Project

Cd2Te2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.62 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. In the third Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share an edgeedge with one CdO8 hexagonal bipyramid, an edgeedge with one CdO6 octahedra, and edges with three TeO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.37–2.63 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four TeO6 octahedra and edges with two equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Cd–O bond distances ranging from 2.27–2.31 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.46 Å. There are four inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.94 Å) Te–O bond length. In the second Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent TeO6 octahedra, and an edgeedge with one CdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Te–O bond distances ranging from 1.91–2.08 Å. In the third Te5+ site, Te5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.64 Å. In the fourth Te5+ site, Te5+ is bonded to six O2- atoms to form TeO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent TeO6 octahedra, and edges with two equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of Te–O bond distances ranging from 1.90–2.10 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te5+ atom. In the third O2- site, O2- is bonded to three Cd2+ and one Te5+ atom to form a mixture of distorted corner and edge-sharing OCd3Te tetrahedra. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Te5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Te5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two Te5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Cd2+ and two Te5+ atoms. In the ninth O2- site, O2- is bonded to three Cd2+ and one Te5+ atom to form a mixture of distorted corner and edge-sharing OCd3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one Te5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Te5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cd2+ and one Te5+ atom. In the thirteenth O2- site, O2- is bonded to three Cd2+ and one Te5+ atom to form a mixture of distorted corner and edge-sharing OCd3Te tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te5+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1996

HRI observations of the A2384 cluster of galaxies

The cores of subclusters at redshifts approximately 0.1 were observed by the Rosat high resolution imager (HRI). The analysis of a 26 ksec observation of A 2384, a BM II-III with a cD galaxy are reported on. The cluster appears to be composed of a primary subcluster with a secondary peak. The galaxy distribution suggests a secondary peak at the approximate location of the secondary X-ray peak. The primary and the secondary peak are connected, with the X-ray emission elongated in the direction of the merger axis. The central particle density is 0.01/cu cm, but falls rapidly as a function of the radius. The accretion rate is estimated to be 4 solar mass/yr. Cooling flows must grow appreciably after a merger in order to equal the large accretion rates typical of rich clusters.

Henriksen, Mark J.↗
DOE OSTI2020

Materials Data on BaMg30CdO32 by Materials Project

BaMg30CdO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.41 Å) and two longer (2.42 Å) Ba–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent CdO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.93–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.22 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.18 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.17 Å) and four longer (2.18 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CdO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.25 Å) and two longer (2.30 Å) Cd–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form a mixture of edge and corner-sharing OMg5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.22 Å) and two longer (2.24 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.09 Å. In the eighth O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Mg bond distances ranging from 2.09–2.20 Å. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cd octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.20 Å. In the twelfth O2- site, O2- is bonded to five Mg2+ and one Cd2+ atom to form OMg5Cd octahedra that share corners with six OBaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and two longer (2.20 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Sb6S11 by Materials Project

Cd2Sb6S11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to five S2- atoms to form distorted CdS5 square pyramids that share corners with five SbS5 square pyramids, an edgeedge with one SbS5 square pyramid, and edges with two equivalent CdS5 square pyramids. There are a spread of Cd–S bond distances ranging from 2.50–2.98 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form distorted CdS4 tetrahedra that share corners with two equivalent SbS5 square pyramids and corners with two equivalent CdS4 tetrahedra. There are two shorter (2.56 Å) and two longer (2.64 Å) Cd–S bond lengths. There are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share a cornercorner with one CdS5 square pyramid and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.48–3.11 Å. In the second Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.53–3.22 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.62–2.97 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sb–S bond distances ranging from 2.60–3.19 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent CdS5 square pyramids and edges with four SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.51–2.82 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent CdS5 square pyramids, corners with two equivalent CdS4 tetrahedra, an edgeedge with one CdS5 square pyramid, and edges with two equivalent SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.64–2.94 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Cd2+ and two equivalent Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Cd2+ and three Sb3+ atoms to form distorted SCd2Sb3 trigonal bipyramids that share corners with two equivalent SCdSb3 tetrahedra and edges with two equivalent SCd2Sb3 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventh S2- site, S2- is bonded to one Cd2+ and three Sb3+ atoms to form distorted SCdSb3 tetrahedra that share corners with two equivalent SCdSb3 tetrahedra and corners with two equivalent SCd2Sb3 trigonal bipyramids. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Cd2+ and three Sb3+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to five Sb3+ atoms. In the eleventh S2- site, S2- is bonded to one Cd2+ and three Sb3+ atoms to form distorted corner-sharing SCdSb3 tetrahedra.

36 MATERIALS SCIENCE↗