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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 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 OSTI2020

Modulation of Plant and Fungal Gene Expression Upon Cd Exposure and Symbiosis in Ericoid Mycorrhizal Vaccinium myrtillus

The success of Ericaceae in stressful habitats enriched in heavy metals has been ascribed to the distinctive abilities of their mycorrhizal fungal partners to withstand heavy metal stress and to enhance metal tolerance in the host plant. Whereas heavy metal tolerance has been extensively investigated in some ericoid mycorrhizal (ERM) fungi, the molecular and cellular mechanisms that extend tolerance to the host plant are currently unknown. Here, we show a reduced Cd content in Cd-exposed mycorrhizal roots of Vaccinium myrtillus colonized by a metal tolerant isolate of the fungus Oidiodendron maius as compared to non-mycorrhizal roots. To better understand this phenotype, we applied Next Generation Sequencing technologies to analyze gene expression in V. myrtillus and O. maius Zn grown under normal and Cd-stressed conditions, in the free living and in the mycorrhizal status. The results clearly showed that Cd had a stronger impact on plant gene expression than symbiosis, whereas fungal gene expression was mainly regulated by symbiosis. The higher abundance of transcripts coding for stress related proteins in non-mycorrhizal roots may be related to the higher Cd content. Regulated plant metal transporters have been identified that may play a role in reducing Cd content in mycorrhizal roots exposed to this metal.

Cd tolerance, transcriptomics↗
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↗
DOE OSTI2020

Materials Data on Cd by Materials Project

Cd is Copper structured and crystallizes in the trigonal R-3m 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 (3.11 Å) and six longer (3.29 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd by Materials Project

Cd is Copper structured and crystallizes in the cubic Fm-3m 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. All Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Selectivity in gas–liquid interactions: Molecular beam scattering of CD 4 and ND 3 from an aqueous flat liquid jet

The dynamics of polar and nonpolar molecules colliding with an aqueous surface are characterized by scattering molecular beams of deuterated methane and ammonia, CD 4 and ND 3 (E i = 28.9 and 30.3 kJ mol −1 , respectively), from a flat liquid jet of cold salty water (8 m LiBr, 230 K). Translational energy distributions of scattered species collected as a function of collision geometry probe both impulsive scattering (IS) and thermal desorption (TD) mechanisms. Here, we find that CD 4 scattering is dominated by IS and exhibits a super-specular angular distribution. The fraction of TD scattering events is notably smaller for cold salty water than for dodecane, consistent with a higher free energy of solvation for CD 4 in the water jet. In contrast, no scattering signal is seen for ND 3 from the water jet, a result attributed to the high solubility and efficient protonation of ND 3 in liquid water. The IS channel for CD 4 was analyzed using a soft-sphere model, yielding a higher internal energy (E int ) and lower effective surface mass (m eff ) than was seen for Ne/water; the higher value of E int is attributed to rotational excitation of the scattered CD 4 . These findings demonstrate that the outcomes of a gas–liquid collision—scattering trajectory, surface adherence, and energy transfer—are directed at the molecular level by both the gaseous scatterer and liquid surface.

Foreman, Madison M. [University of California, Ber↗
DOE OSTI2019

Suppression of hybridization by Cd doping in CeCoIn 5

The interaction between superconductivity and magnetism in heavy fermion compounds has remained a challenge ever since the discovery of unconventional superconductivity in such systems. The heavy fermion Ce T In 5 ( T = Co,Rh,Ir) family offers a good platform to study the relationship between superconductivity and magnetism, whose ground state can be easily tuned by chemical doping, making the ambient-pressure experimental techniques like angle-resolved photoemission spectroscopy possible to address this old but engaging question. By Cd doping, the superconducting state of CeCoIn 5 can be smoothly tuned to an antiferromagnetic ground state, which can be reversed by applying pressure. In this study, we present an electronic structure study of CeCo ( In 0.85 Cd 0.15 ) 5 with an antiferromagnetic ground state and the results are compared with CeCoIn 5 . We found that the hybridization strength between the f electrons and conduction electrons in CeCoIn 5 has been suppressed by Cd doping, but still the Fermi surface includes a significant contribution from the Ce f electrons. Our results find that the electronic tuning effect by Cd doping arises from the change in the hybridization strength between the Ce f electrons and conduction electrons caused by the Cd dopant, and the subtle interplay between itinerancy and localization of the f electrons determines the ground state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Challenges to magnetic doping of thin films of the Dirac semimetal Cd 3 As 2

Magnetic doping of topological quantum materials provides an attractive route for studying the effects of time-reversal symmetry breaking. Thus motivated, we explore the introduction of the transition metal Mn into thin films of the Dirac semimetal Cd 3 A s2 during growth by molecular beam epitaxy. Scanning transmission electron microscopy measurements show the formation of a Mn-rich phase at the top surface of Mn-doped Cd 3 A s2 thin films grown using both uniform doping and delta doping. This suggests that Mn acts as a surfactant during epitaxial growth of Cd 3 A s2 , resulting in phase separation. Magnetometry measurements of such samples indicate a ferromagnetic phase with out-of-plane magnetic anisotropy. Electrical magneto-transport measurements of these films as a function of temperature, magnetic field, and chemical potential reveal a lower carrier density and higher electron mobility compared with pristine Cd 3 A s2 films grown under similar conditions. This suggests that the surfactant effect might also serve to remove impurities from the bulk of the film. Further, we observe robust quantum transport (Shubnikov-de Haas oscillations and an incipient integer quantum Hall effect) in very thin (7 nm) Cd 3 A s2 films despite being in direct contact with a structurally disordered surface ferromagnetic overlayer.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(CN)2 by Materials Project

Cd(CN)2 is Tungsten structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one cadmium molecule and one Cd(CN)4 cluster. In the Cd(CN)4 cluster, Cd2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Cd–N bond lengths are 2.19 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cd2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(HO)2 by Materials Project

Cd(OH)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Cd(OH)2 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded in a distorted q6 geometry to three equivalent H1+ and six O2- atoms. All Cd–H bond lengths are 2.22 Å. There are three shorter (2.39 Å) and three longer (2.43 Å) Cd–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three equivalent Cd2+ and 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 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cd2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cd2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(BO2)2 by Materials Project

Cd(BO2)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.72 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 2.27–2.49 Å. In the third Cd2+ site, Cd2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.82 Å. There are six 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 1.35–1.44 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.54 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cd2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗