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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.38 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted edge-sharing CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.34–2.38 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.75 Å. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.80 Å. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.80 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a water-like geometry to two O atoms. In the third Br site, Br is bonded in a water-like geometry to two O atoms. In the fourth Br site, Br is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.38 Å. In the second Cd site, Cd is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.76 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cd and two Br atoms. There are one shorter (1.82 Å) and one longer (2.47 Å) O–Br bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.79 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cd and one Br atom. The O–Br bond length is 1.77 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.26 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.85 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Cd and one Br atom. The O–Br bond length is 1.79 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one Cd and two Br atoms. There are one shorter (1.83 Å) and one longer (2.38 Å) O–Br bond lengths. There are four inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two O atoms. In the second Br site, Br is bonded in a distorted single-bond geometry to one O atom. In the third Br site, Br is bonded in a single-bond geometry to one O atom. In the fourth Br site, Br is bonded in a distorted rectangular see-saw-like geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(ClO2)2 by Materials Project

(Cd2O5Cl4)2(O2)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four oxygen molecules; four water molecules; and two Cd2O5Cl4 ribbons oriented in the (0, 0, 1) direction. In each Cd2O5Cl4 ribbon, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to one O and four Cl atoms to form edge-sharing CdCl4O square pyramids. The Cd–O bond length is 2.33 Å. There are a spread of Cd–Cl bond distances ranging from 2.58–2.60 Å. In the second Cd site, Cd is bonded to two O and four Cl atoms to form distorted edge-sharing CdCl4O2 octahedra. There are one shorter (2.79 Å) and one longer (2.81 Å) Cd–O bond lengths. There are two shorter (2.53 Å) and two longer (2.55 Å) Cd–Cl bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cd and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Revealing the Surface Structure of CdSe Nanocrystals by Dynamic Nuclear Polarization-Enhanced 77 Se and 113 Cd Solid-State NMR Spectroscopy

Dynamic nuclear polarization (DNP) solid-state NMR (SSNMR) spectroscopy was used to obtain detailed surface structures of zinc blende CdSe nanocrystals (NCs) with plate or spheroidal morphologies which are capped by carboxylic acid ligands. 1D 113 Cd and 77 Se cross-polarization magic angle spinning (CPMAS) NMR spectra revealed distinct signals from Cd and Se atoms on the surface of the NCs, and those residing in bulk-like environments, below the surface. 113 Cd cross-polarization magic-angle-turning (CP-MAT) experiments identified CdSe 3 O, CdSe 2 O 2 , and CdSeO 3 Cd coordination environments on the surface of the NCs, where the oxygen atoms are presumably from coordinated carboxylate ligands. The sensitivity gain from DNP enabled natural isotopic abundance 2D homonuclear 113 Cd– 113 Cd and 77 Se– 77 Se and heteronuclear 113 Cd– 77 Se scalar correlation solid-state NMR experiments which revealed the connectivity of the Cd and Se atoms. Importantly, 77 Se{ 113 Cd} scalar heteronuclear multiple quantum coherence ( J -HMQC) experiments were used to selectively measure one-bond 77 Se– 113 Cd scalar coupling constants ( 1 J ( 77 Se, 113 Cd)). With knowledge of 1 J ( 77 Se, 113 Cd), heteronuclear 77 Se{ 113 Cd} spin echo ( J -resolved) NMR experiments were used to determine the number of Cd atoms bonded to Se atoms and vice versa. Furthermore, the J -resolved experiments directly confirmed that major Cd and Se surface species have CdSe 2 O 2 and SeCd 4 stoichiometries, respectively. Considering the crystal structure of zinc blende CdSe and the similarity of the solid-state NMR data for the platelets and spheroids, we conclude that the surface of the spheroidal CdSe NCs is primarily composed of {100} facets. The methods outlined here will generally be applicable to obtain detailed surface structures of various main group semiconductor nanoparticles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

The ability of the cyclodextrin-oxime construct 6-OxP-CD to bind and degrade the nerve agents Cyclosarin (GF), Soman (GD) and S -[2-[Di(propan-2-yl)amino]ethyl] O -ethyl methylphosphonothioate (VX) has been studied using 31 P-nuclear magnetic resonance (NMR) under physiological conditions. While 6-OxP-CD was found to degrade GF instantaneously under these conditions, it was found to form an inclusion complex with GD and significantly improve its degradation (t 1/2 ~ 2 hrs) relative over background (t 1/2 ~ 22 hrs). Consequently, effective formation of the 6-OxP-CD:GD inclusion complex results in the immediate neutralization of GD and thus preventing it from inhibiting its biological target. In contrast, NMR experiments did not find evidence for an inclusion complex between 6-OxP-CD and VX, and the agent’s degradation profile was identical to that of background degradation (t 1/2 ~ 24 hrs). As a complement to this experimental work, molecular dynamics (MD) simulations coupled with Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) calculations have been applied to the study of inclusion complexes between 6-OxP-CD and the three nerve agents. These studies provide data that informs the understanding of the different degradative interactions exhibited by 6-OxP-CD with each nerve agent as it is introduced in the CD cavity in two different orientations (up and down). For its complex with GF, it was found that the oxime in 6-OxP-CD lies in very close proximity (P GF …O Oxime ~ 4–5 Å) to the phosphorus center of GF in the ‘down GF ’ orientation for most of the simulation accurately describing the ability of 6-OxP-CD to degrade this nerve agent rapidly and efficiently. Further computational studies involving the center of masses (COMs) for both components (GF and 6-OxP-CD) also provided some insight on the nature of this inclusion complex. Distances between the COMs (ΔCOM) lie closer in space in the ‘down GF ’ orientation than in the ‘up GF ’ orientation; a correlation that seems to hold true not only for GF but also for its congener, GD. In the case of GD, calculations for the ‘down GD ’ orientation showed that the oxime functional group in 6-OxP-CD although lying in close proximity (P GD …O Oxime ~ 4–5 Å) to the phosphorus center of the nerve agent for most of the simulation, adopts another stable conformation that increase this distance to ~ 12–14 Å, thus explaining the ability of 6-OxP-CD to bind and degrade GD but with less efficiency as observed experimentally (t 1/2 ~ 4 hr. vs. immediate). Lastly, studies on the VX:6-OxP-CD system demonstrated that VX does not form a stable inclusion complex with the oxime-bearing cyclodextrin and as such does not interact in a way that is conducive to an accelerated degradation scenario. Collectively, these studies serve as a basic platform from which the development of new cyclodextrin scaffolds based on 6-OxP-CD can be designed in the development of medical countermeasures against these highly toxic chemical warfare agents.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Materials Data on Cd(ClO2)2 by Materials Project

(Cd2O3Cl4)2(O2)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and two Cd2O3Cl4 ribbons oriented in the (0, 0, 1) direction. In each Cd2O3Cl4 ribbon, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a rectangular see-saw-like geometry to four Cl atoms. All Cd–Cl bond lengths are 2.55 Å. In the second Cd site, Cd is bonded in a distorted square pyramidal geometry to one O and four Cl atoms. The Cd–O bond length is 2.78 Å. There are a spread of Cd–Cl bond distances ranging from 2.55–2.57 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Precise $\textit{Q}$-value measurements of 112,113 Ag and 115 Cd with the Canadian Penning trap for evaluation of potential ultralow $\textit{Q}$-value $\textit{β}$ decays

Background: An ultralow $\textit{Q}$-value $\textit{β}$ decay can occur from a parent nuclide to an excited nuclear state in the daughter such that $Q_{\text{UL}}$ 1 keV. These decay processes are of interest for nuclear $\textit{β}$-decay theory and as potential candidates in neutrino mass determination experiments. To date, only one ultralow $\textit{Q}$-value $\textit{β}$ decay has been observed—that of 115 In with $Q_β$ = 147(10) eV. A number of other potential candidates exist, but improved mass measurements are necessary to determine if these decay channels are energetically allowed and, in fact, ultralow. Purpose: To perform precise $\textit{β}$-decay $\textit{Q}$-value measurements of 112,113 Ag and 115 Cd and to use them in combination with nuclear energy level data for the daughter isotopes 112,113 Cd and 115 In to determine if the potential ultralow $\textit{Q}$-value $\textit{β}$-decay branches of 112,113 Ag and 115 Cd are energetically allowed and 1 keV. Method: The Canadian Penning Trap at Argonne National Laboratory was used to measure the cyclotron frequency ratios of singly charged 112,113 Ag and 115 Cd ions with respect to their daughters 112,113 Cd and 115 In. From these measurements, the ground-state to ground-state $\textit{β}$-decay $\textit{Q}$ values were obtained. Results: The 112 Ag → 112 Cd, 113 Ag → 113 Cd, and 115 Cd → 115 In $\textit{β}$-decay $\textit{Q}$ values were measured to be $Q_β$( 112 Ag) = 3990.16(22) keV, $Q_β$( 113 Ag) = 2085.7(4.6) keV, and $Q_β$( 115 Cd) = 1451.36(34) keV. These results were compared to energies of excited states in 112 Cd at 3997.75(14) keV, 113 Cd at 2015.6(2.5) and 2080(10) keV, and 115 In at 1448.787(9) keV, resulting in precise $Q_{\text{UL}}$ values for the potential decay channels of –7.59(26) keV, 6(11) keV, and 2.57(34) keV, respectively. Conclusion: The potential ultralow $\textit{Q}$-value decays of 112 Ag and 115 Cd have been ruled out. 113 Ag is still a possible candidate until a more precise measurement of the 2080(10) keV, 1/2+ state of 113 Cd is available. In the course of this work we have found the ground state mass of 113 Ag reported in the 2020 Atomic Mass Evaluation [Wang et al., Chin. Phys. C 45, 030003 (2021)] to be lower than our measurement by 69(17) keV (a 4σ discrepancy).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Materials Data on Cd(GaO2)2 by Materials Project

CdGa2O4 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are three shorter (2.13 Å) and one longer (2.22 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.24 Å) and three longer (2.32 Å) Cd–O bond lengths. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are three shorter (2.14 Å) and one longer (2.16 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.26 Å) and three longer (2.31 Å) Cd–O bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are one shorter (2.13 Å) and three longer (2.16 Å) Cd–O bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.17 Å) and one longer (2.18 Å) Cd–O bond lengths. In the seventh Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are three shorter (2.18 Å) and one longer (2.22 Å) Cd–O bond lengths. In the eighth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.15 Å) and three longer (2.17 Å) Cd–O bond lengths. In the ninth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are one shorter (2.16 Å) and three longer (2.17 Å) Cd–O bond lengths. In the tenth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.17 Å) and one longer (2.18 Å) Cd–O bond lengths. In the eleventh Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are three shorter (2.16 Å) and one longer (2.18 Å) Cd–O bond lengths. In the twelfth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are three shorter (2.17 Å) and one longer (2.24 Å) Cd–O bond lengths. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is three shorter (1.93 Å) and one longer (1.98 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CdO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two CdO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.22 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There is one shorter (1.93 Å) and three longer (1.97 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with five CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.30 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are two shorter (2.03 Å) and four longer (2.05 Å) Ga–O bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Ga–O bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.03–2.05 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ga–O bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.03–2.05 Å. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Ga–O bond lengths. In the eleventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra, corners with four CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are four shorter (2.02 Å) and two longer (2.12 Å) Ga–O bond lengths. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Ga–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form distorted OCd2Ga2 trigonal pyramids that share corners with four equivalent OCdGa3 tetrahedra, corners with three OCdGa3 trigonal pyramids, and edges with three OCd2Ga2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with nine OCdGa3 tetrahedra and edges with three equivalent OCd2Ga2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form OCdGa3 tetrahedra that share corners with six OCdGa3 tetrahedra, corners with six OCd2Ga2 trigonal pyramids, and edges with two equivalent OCdGa3 tetrahedra. In the eighth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the tenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with three equivalent OCdGa3 tetrahedra, corners with three equivalent OCd2Ga2 trigonal pyramids, and edges with three equivalent OCdGa3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form corner-sharing OCdGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd by Materials Project

Cd is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to twelve Cd atoms to form a mixture of edge, corner, and face-sharing CdCd12 cuboctahedra. There are six shorter (3.07 Å) and six longer (3.29 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to twelve Cd atoms to form a mixture of edge, corner, and face-sharing CdCd12 cuboctahedra. All Cd–Cd bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Dynamics of cD Clusters of Galaxies: Conclusion of a Survey of 25 Abell Clusters - 4

We present the final results of a spectroscopic study of a sample of cD galaxy clusters. The goal of this program has been to study the dynamics of the clusters, with emphasis on determining the nature and frequency of cD galaxies with peculiar velocities. Redshifts measured with the MX Spectrometer have been combined with those obtained from the literature to obtain typically 50 - 150 observed velocities in each of 25 galaxy clusters containing a central cD galaxy. We present a dynamical analysis of the final 11 clusters to be observed in this sample. All 25 clusters are analyzed in a uniform manner to test for the presence of substructure, and to determine peculiar velocities and their statistical significance for the central cD galaxy. These peculiar velocities were used to determine whether or not the central cD galaxy is at rest in the cluster potential well. We find that 30 - 50% of the clusters in our sample possess significant subclustering (depending on the cluster radius used in the analysis), which is in agreement with other studies of non-cD clusters. Hence, the dynamical state of cD clusters is not different than other present-day clusters. After careful study, four of the clusters appear to have a cD galaxy with a significant peculiar velocity. Dressler-Shectman tests indicate that three of these four clusters have statistically significant substructure within 1.5/h(sub 75) Mpc of the cluster center. The dispersion 75 of the cD peculiar velocities is 164 +41/-34 km/s around the mean cluster velocity. This represents a significant detection of peculiar cD velocities, but at a level which is far below the mean velocity dispersion for this sample of clusters. The picture that emerges is one in which cD galaxies are nearly at rest with respect to the cluster potential well, but have small residual velocities due to subcluster mergers.

Oegerle, William R.↗
DOE OSTI2020

Materials Data on Cd(NO4)2 by Materials Project

Cd(NO3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two Cd(NO3)2 sheets oriented in the (0, 0, 1) direction. In each Cd(NO3)2 sheet, Cd is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.51 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Cd and one N atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a water-like geometry to one Cd and one N atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one N atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Cd and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structural Characterization of Toxicologically Relevant Cd 2+ -L-Cysteine Complexes

The exposure of humans to Cd exerts adverse human health effects at low chronic exposure doses, but the underlying biomolecular mechanisms are incompletely understood. To gain insight into the toxicologically relevant chemistry of Cd 2+ in the bloodstream, we employed an anion-exchange HPLC coupled to a flame atomic absorption spectrometer (FAAS) using a mobile phase of 100 mM NaCl with 5 mM Tris-buffer (pH 7.4) to resemble protein-free blood plasma. The injection of Cd 2+ onto this HPLC-FAAS system was associated with the elution of a Cd peak that corresponded to [CdCl 3 ] - /[CdCl 4 ] 2- complexes. The addition of 0.1–10 mM L-cysteine (Cys) to the mobile phase significantly affected the retention behavior of Cd 2+ , which was rationalized by the on-column formation of mixed CdCysxCly complexes. From a toxicological point of view, the results obtained with 0.1 and 0.2 mM Cys were the most relevant because they resembled plasma concentrations. The corresponding Cd-containing (~30 μM) fractions were analyzed by X-ray absorption spectroscopy and revealed an increased sulfur coordination to Cd 2+ when the Cys concentration was increased from 0.1 to 0.2 mM. The putative formation of these toxicologically relevant Cd species in blood plasma was implicated in the Cd uptake into target organs and underscores the notion that a better understanding of the metabolism of Cd in the bloodstream is critical to causally link human exposure with organ-based toxicological effects.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Improvements to the 115g/115m Cd Nuclear Data

Repeated measurements of the isotope 115m Cd by Los Alamos National Laboratory (LANL), Pacific Northwest National Laboratory (PNNL), and Atomic Weapons Establishment (AWE) have revealed a consistent discrepancy between beta and gamma counting. This suggests that a significant disparity exists between the true value of the isotope’s gamma-ray branching ratios and the values reported by the National Nuclear Data Center (NNDC). Enriched 114 Cd was irradiated using thermal neutrons to produce a high-purity 115m/g Cd source for counting and analysis using traditional singles gamma-ray spectroscopy, liquid scintillation counting, gas-proportional counting, and analysis using the new Gamma-Alpha-Beta-Gamma (GABγ) and Gamma-Alpha-Beta Radio-Isotope EvaLuator (GABRIEL) coincidence detection systems. Using the D-T fusion generated neutrons, reduces the wait time required to let the short-lived 115Cd ground state decay away by leveraging the 1:1 production ratio of the ground and metastable state of 115 Cd from the 115 In (n,p) reaction relative to the 10:1 production ratio of the ground and metastable isotopes of 115 Cd by thermal neutron capture on 114 Cd. However, the much higher flux in from the Washington State University TRIGA reactor is a more rapid method of production of 115m/gCd but requires access to enriched 114 Cd. High purity 115m/g Cd samples were analyzed on regular intervals over a period of 140-days. The activity of 115m Cd measured by beta and gamma show a clear discrepancy using the current best known gamma-ray decay branching ratios. Based on these observations and measurements, a set of new branching ratio recommendations have been produced using conventional counting techniques and the advanced GAB? and GABRIEL instruments.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Materials Data on Cd(GaO2)2 by Materials Project

CdGa2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are three shorter (2.14 Å) and one longer (2.22 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. All Cd–O bond lengths are 2.15 Å. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are three shorter (2.18 Å) and one longer (2.23 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.24 Å) and three longer (2.31 Å) Cd–O bond lengths. In the fifth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are one shorter (2.12 Å) and three longer (2.16 Å) Cd–O bond lengths. In the sixth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are three shorter (2.17 Å) and one longer (2.25 Å) Cd–O bond lengths. In the seventh Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent CdO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, and edges with six GaO6 octahedra. There are three shorter (2.26 Å) and three longer (2.30 Å) Cd–O bond lengths. In the eighth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. All Cd–O bond lengths are 2.17 Å. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is three shorter (1.93 Å) and one longer (2.00 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There is one shorter (1.95 Å) and three longer (1.97 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CdO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two CdO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.21 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with five CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.29 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are two shorter (2.02 Å) and four longer (2.05 Å) Ga–O bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Ga–O bond lengths. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra, corners with four CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with five GaO6 octahedra. There are four shorter (2.02 Å) and two longer (2.12 Å) Ga–O bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six CdO4 tetrahedra and edges with six GaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Ga–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCd2Ga2 trigonal pyramids. In the second O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 trigonal pyramids. In the third O2- site, O2- is bonded to two Cd2+ and two equivalent Ga3+ atoms to form distorted OCd2Ga2 trigonal pyramids that share corners with four equivalent OCdGa3 tetrahedra, corners with three OCdGa3 trigonal pyramids, and edges with three OCd2Ga2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with nine OCdGa3 tetrahedra and edges with three equivalent OCd2Ga2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the seventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the eighth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form OCdGa3 tetrahedra that share corners with six OCdGa3 tetrahedra, corners with six OCd2Ga2 trigonal pyramids, and edges with two equivalent OCdGa3 tetrahedra. In the ninth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eleventh O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Cd2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form distorted OCdGa3 trigonal pyramids that share corners with three equivalent OCdGa3 tetrahedra, corners with three equivalent OCd2Ga2 trigonal pyramids, and edges with three equivalent OCdGa3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCdGa3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cd2+ and three Ga3+ atoms. In the sixteenth O2- site, O2- is bonded to one Cd2+ and three equivalent Ga3+ atoms to form corner-sharing OCdGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Development of arsenic doped Cd(Se,Te) absorbers by MOCVD for thin film solar cells

Recent developments in CdTe solar cell technology have included the incorporation of ternary alloy Cd(Se,Te) in the devices. CdTe absorber band gap grading due to Se alloying contributes to current density enhancement and can result in device performance improvement. Here we report Cd(Se,Te) polycrystalline thin films grown by a chamberless inline atmospheric pressure metal organic chemical vapour deposition technique, with subsequent incorporation in CdTe solar cells. The compositional dependence of the crystal structure and optical properties of Cd(Se,Te) are examined. Selenium graded Cd(Se,Te)/CdTe absorber structure in devices are demonstrated using either a single CdSe layer or CdSe/Cd(Se,Te) bilayer (with or without As doping in the Cd(Se,Te) layer). Cross-sectional TEM/EDS, photoluminescence spectra and secondary ion mass spectroscopy analysis confirmed the formation of a graded Se profile toward the back contact with a diffusion length of ~1.5 um and revealed back-diffusion of Group V (As) dopants from the CdTe layer into Cd(Se,Te) grains. Due to the strong Se/Te interdiffusion, CdSe in the Se bilayer configuration was unable to form an n-type emitter layer in processed devices. In situ As doping of the Cd(Se,Te) layer benefited the device junction quality with current density reaching 28.3 mA/cm 2 . The results provide useful insights for the optimisation of Cd(Se,Te)/CdTe solar cells.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on Cd(PO5)2 by Materials Project

Cd(PO3)2(O2)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional and consists of six hydrogen peroxide molecules and one Cd(PO3)2 framework. In the Cd(PO3)2 framework, Cd is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.21 Å) and two longer (2.23 Å) Cd–O bond lengths. P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cd and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(PO5)2 by Materials Project

Cd(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cd(PO5)2 sheet oriented in the (-1, 0, 2) direction. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.37 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cd and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(NO5)2 by Materials Project

Cd(NO3)2(O2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is zero-dimensional and consists of sixteen hydrogen peroxide molecules and eight Cd(NO3)2 clusters. In each Cd(NO3)2 cluster, Cd is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.30 Å) Cd–O bond lengths. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in an L-shaped geometry to one Cd and one N atom. In the third O site, O is bonded in an L-shaped geometry to one Cd and one N atom.

36 MATERIALS SCIENCE↗