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All sourcesNASA NTRSDOE OSTI
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↗
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 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(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↗
DOE OSTI2020

Materials Data on Cd(AsO4)4 by Materials Project

Cd(AsO4)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Cd(AsO4)4 ribbon oriented in the (1, 0, 0) direction. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.34 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the eighth O site, O is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Chemiresistor sensor based on ion-imprinted polymer (IIP)-functionalized rGO for Cd(II) ions in water

This study reports the design and development of a novel chemiresistor (CR) sensor using ion imprinted polymer (IIP)-functionalized reduced graphene oxide (rGO) [IIP/rGO-CR] for cadmium ions (Cd(II)) determination in water. The sensor consisted of a CR transducer made of rGO channel bridging source and drain electrodes prepared by self-assembly and thermal reduction of graphene oxide (GO) on Au interdigitated electrodes chip fabricated on Si/SiO 2 substrate. The IIP was then grafted on rGO using surface-initiated reversible addition-fragmentation chain transfer (RAFT) polymerization with polyethylenimine (PEI) and methylacrylic acid (MAA) as dual functional monomers and Cd(II) ions as template through UV light-initiated copolymerization. The IIP functionalized on rGO acted as an effective recognition element that modulated the resistance of rGO-CR upon binding of Cd(II), enabling Cd(II) detection at ppb level in aqueous solutions. The prepared IIP/rGO-CR sensor worked effectively in the linear range of 2~200ppb and achieved a limit of detection (LOD) of 0.83 ppb, which is lower than the World Health Organization guidelines of 3ppb for drinking water quality. The developed sensor of IIP/rGO-CR showed a high selectivity against a variety of trace and heavy metal ions found in water and good stability for up to 60 days when stored at room temperature for Cd(II) determination in water. Further, the sensor was successfully applied to analyzing Cd(II) spiked in tap, lake and river waters with a 94.5%–113.5% recovery, demonstrating a high degree of accuracy even in complex water samples. Finally, our results illustrated that the CR sensor of IIP functionalized rGO provides a potential platform for sensitive, robust and low-cost environmental analysis of Cd(II) in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Cd(PO4)2 by Materials Project

Cd(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. 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 2.25–2.51 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. There are four 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 distorted bent 150 degrees geometry to one Cd and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(BrO2)2 by Materials Project

Cd(O2Br)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cd is bonded in a distorted linear geometry to two equivalent O and four equivalent Br atoms. Both Cd–O bond lengths are 2.16 Å. All Cd–Br bond lengths are 2.97 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent O and one Br atom. Both O–O bond lengths are 1.94 Å. The O–Br bond length is 1.97 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Cd, two equivalent O, and one Br atom. The O–Br bond length is 2.13 Å. Br is bonded in a 2-coordinate geometry to two equivalent Cd and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A combined management scheme to simultaneously mitigate As and Cd concentrations in rice cultivated in contaminated paddy soil

Paddy soils in southern China are heavily co-polluted by arsenic (As) and cadmium (Cd). The accumulation of these contaminants in rice grains may pose a high health risk. We evaluated the impact of adjusted water management practice (i.e., conventional irrigation and aerobic treatment after heading stage) and the application of two immobilization agents (i.e., CaO and Fe2O3) on the accumulation of As and Cd in rice grains of three rice varieties (i.e., Jinyou-463, Jinyou-268, and Mabayouzhan). The different schemes were tested via conducting a field experiment in paddy soil in Shaoguan, Guangdong Province, China. The results showed that the combined scheme (selecting Jinyou-268, aerobic water management after the heading stage, and 0.09% CaO and 0.5% Fe2O3 amendments) exhibited the best performance in the reduction of As and Cd accumulation in rice grains. This combined scheme decreased the grain As concentration by 26.19% and maintained the Cd at a low level (0.056 mg/kg) as compared to the use of local conventional irrigation patterns. Moreover, health risk assessment demonstrated that by applying the optimal scheme, neither As nor Cd content in rice had carcinogenic risk. However, the grain As remains at a high non-carcinogenic risk. We suggest that future field study design should fully incorporate the uncertainty of the natural environment to make the research conclusions more feasible for popularization and utilization. This study demonstrated an approach of utilizing the synergy effects of various measures for safe rice production in fields subjected to As and Cd contaminations.

Yang, Xiao↗
DOE OSTI2025

A first principles study on the adsorbate-adsorbate interactions on the CdTe(111) surface with Cd, Te, Zn, and Se adatoms

The study of adsorbate-adsorbate interactions is essential to understanding early crystal growth dynamics. Here, we employ planewave density functional theory to study the binary adatom pair interactions between Cd-Cd, Te-Te, Zn-Zn, Se-Se, Cd-Te, Cd-Se, Cd-Zn, Te-Se, Te-Zn, and Se-Zn adatom pairs on two CdTe(111) surfaces. An analysis of the interaction energies between binary adatom pairs suggests repulsive interactions are common regardless of the relative distance between adatoms. For the CdTe(111)A surface, attractive interactions occur between neighboring chalcogen (i.e., Te and Se) and Group 12 (i.e., Cd and Zn) adatom pairs. For the CdTe(111)B surface, attractive interactions occur between neighboring Group 12 adatoms forming a surface dimer configuration. Furthermore, the formation energy of an adatom pair is decomposed in terms of the electronic, elastic, and adatom binding contributions. For smaller interatomic distances between the adatoms, the formation energy is primarily a function of the electronic interactions, with null contributions from the elastic and adatom binding interactions for Group 12-containing pairs. Because of the less favorable electronic interactions for larger interatomic distances between the adatoms, the formation energies are typically more positive. Lastly, neighboring adatoms significantly increase the barriers of migration on the CdTe(111)A surface relative to unary adatoms for the top-to-fcc and fcc-to-fcc sites, while the migration barriers on the CdTe(111)B surface only increases for the fcc-to-fcc migration of chalcogen species. From this analysis, we illustrate the role of adatom interactions during the early stages of the surface nucleation processes on CdTe(111) thin films.

CdTe↗
DOE OSTI2023

Tuning the Radius Ratio to Enhance Thermoelectric Properties in the Zintl Compounds AM 2 Sb 2 (A = Ba, Sr; M = Zn, Cd)

Five novel Zintl phase solid solutions in the Ba 1–x Sr x Zn 2–y Cd y Sb 2 (0 ≤ x ≤ 0.13(1); 0 ≤ y ≤ 0.32(2)) system were successfully synthesized by the molten Pb metal-flux method, and the powder X-ray diffraction and single-crystal X-ray diffraction analyses proved that all five title compounds adopted the BaCu 2 S 2 -type phase having the orthorhombic Pnma space group (Z = 4, Pearson code oP20) with five crystallographically independent atomic sites. The previously studied BaCu 2 S 2 -type antimonides demonstrated a limited tolerance for doping in contrast to the CaAl 2 Si 2 -type antimonides. To understand the relatively narrower phase width and limited dopability of the title BaCu 2 S 2 -type phase than the CaAl 2 Si 2 -type phase in the overall Ba 1–x Sr x Zn 2–y Cd y Sb 2 system, the radius ratio of cations and anionic elements r + /r – for two structure types were thoroughly investigated. For the first time, the r + /r – ratio was identified as a critical factor for the phase selectivity: (1) r + /r – > 1 favored the BaCu 2 S 2 -type phase, and (2) r + /r – < 1 favored the CaAl 2 Si 2 -type phase. Further, we also revealed the structural transformation mechanism from the more widely observed CaAl 2 Si 2 -type phase to the title BaCu 2 S 2 -type phase as the relatively larger cationic elements were introduced to the system. A series of DFT calculations using the three hypothetical models indicated that a resonance peak near EF in the density of states curves was descended from the relatively flat band structure at several special symmetry points rationalizing the enhanced Seebeck coefficients of Ba 0.94(1) Sr 0.06 Zn 1.86(3) Cd 0.14 Sb 2 and Ba 0.96(1) Sr 0.04 Zn 1.68(2) Cd 0.32 Sb 2 . Electron localization function analysis rationalized the correlation between the polarity change of anionic Zn/Cd–Sb bonds and the charge carrier mobility on the anionic frameworks. Temperature-dependent thermoelectric properties were studied for the four title compounds, and the results proved that the Sr and Cd doping in the title Ba 1–x Sr x Zn 2–y Cd y Sb 2 system successfully enhanced the ZT values through the increased Seebeck coefficients and the reduced total thermal conductivities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Seven acentric sulfides Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) were grown by a high-temperature salt flux method. The crystal structures of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds were determined by single-crystal X-ray diffraction with the aid of solid-state NMR spectroscopy. The Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds are isostructural and crystallize in the Ba 6 Ag 4 Sn 4 S 16 structure type. The Sn-containing compound exhibits high structural similarity to Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) with the presence of an interstitial atomic position partially occupied by Sn atoms. The chemical bonding characteristics of Ba 6 (Cu 2.9 Sn 0.4 )Sn 4 S 16 were understood with electron localization function calculations coupled with crystal orbital Hamilton population calculations. The Ba–S and Cu–S interactions are dominantly ionic, but the Sn–S interactions consist of strong covalent bonding characteristics in Ba 6 (Cu 2.9 Sn 0.4 )Sn 4 S 16 . The monovalent Cu atoms, mixed with certain metals with various oxidation states, significantly shift the optical properties of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds. This results in a good balance between the second-harmonic-generation (SHG) response and laser damage threshold (LDT). Ba 6 (Cu 1.9 Zn 1.1 )Sn 4 S 16 possesses a high SHG response and a high LDT of 2.8 × AGS and 3 × AGS, respectively. Here, a density functional theory calculation revealed that CuS 4 and SnS 4 tetrahedra significantly contribute to the SHG response in Ba 6 (Cu 2 Mg)Sn 4 S 16 , which also confirmed that CuS 4 tetrahedra are crucial for the stability and optical properties of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds revealed by electronic structure analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Lifetime measurements in the even-even Cd 102 – 108 isotopes

The heaviest T z = 0 doubly-magic nucleus, Sn 100 , and the neighboring nuclei offer unique opportunities to investigate the properties of nuclear interaction. For instance, the structure of light-Sn nuclei has been shown to be affected by the delicate balance between nuclear-interaction components, such as pairing and quadrupole correlations. From Cd to Te, many common features and phenomena have been observed experimentally along the isotopic chains, leading to theoretical studies devoted to a more general and comprehensive study of the region. In this context, having only two proton holes in the Z = 50 shell, the Cd isotopes are expected to present properties similar to those found in the Sn isotopic chain. The aim of this work was to measure lifetimes of excited states in neutron-deficient nuclei in the vicinity of Sn 100 . Here, the neutron-deficient nuclei in the N ≈ Z ≈ 50 region were populated using a multinucleon transfer reaction with a Cd 106 beam and a Mo 92 target. The beamlike products were identified by the VAMOS + + spectrometer, while the γ rays were detected using the AGATA array. Lifetimes of excited states were determined using the recoil distance Doppler-shift method, employing the Cologne differential plunger. Lifetimes of low-lying states were measured in the even-mass Cd 102 – 108 isotopes. In particular, multiple states with excitation energy up to ≈ 3 MeV, belonging to various bands, were populated in Cd 106 via inelastic scattering. The transition strengths corresponding to the measured lifetimes were compared with those resulting from state-of-the-art beyond-mean-field calculations using the symmetry-conserving configuration-mixing approach. Conclusions: Despite the similarities in the electromagnetic properties of the low-lying states, there is a fundamental structural difference between the ground-state bands in the Z = 48 and Z = 50 isotopes. The comparison between experimental and theoretical results revealed a rotational character of the Cd nuclei, which have prolate-deformed ground states with β 2 ≈ 0.2 . At this deformation Z = 48 becomes a closed-shell configuration, which is favored with respect to the spherical one.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Materials Data on Cd(CoO2)2 by Materials Project

Cd(CoO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.89–2.27 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.89–2.22 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–2.20 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–2.18 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 2.00–2.04 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.99–2.09 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.97–2.09 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.97–2.09 Å. There are four inequivalent Cd2+ sites. In the first 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 2.32–2.43 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CoO6 octahedra, edges with six CoO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Cd–O bond distances ranging from 2.29–2.50 Å. In the third 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 2.30–2.50 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with twelve CoO6 octahedra, edges with two equivalent CdO6 pentagonal pyramids, and faces with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Cd–O bond distances ranging from 2.32–2.42 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form distorted OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the second O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the third O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form distorted OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form distorted OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form distorted OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form distorted OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form distorted OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form distorted OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the thirteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form distorted OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form distorted OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(CoO2)2 by Materials Project

Cd(CoO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CdO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and a faceface with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–2.15 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CdO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and a faceface with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–2.14 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CdO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and a faceface with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–2.14 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CdO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and a faceface with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–2.15 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two CdO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two CdO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two CdO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two CdO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with twelve CoO6 octahedra, edges with two equivalent CdO6 pentagonal pyramids, and faces with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cd–O bond distances ranging from 2.34–2.41 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CoO6 octahedra, edges with six CoO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Cd–O bond distances ranging from 2.31–2.41 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CoO6 octahedra, edges with six CoO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Cd–O bond distances ranging from 2.30–2.42 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with twelve CoO6 octahedra, edges with two equivalent CdO6 pentagonal pyramids, and faces with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cd–O bond distances ranging from 2.34–2.40 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the second O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the third O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form distorted OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the thirteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd by Materials Project

Cd is Magnesium structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cd is bonded to twelve equivalent Cd atoms to form a mixture of corner, edge, and face-sharing CdCd12 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.44 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗