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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Environmental remediation with functional aerogels and xerogels

Several different types of aerogel and/or xerogel scaffolds have been demonstrated as effective sorbents for the capture and immobilization of radionuclides in gaseous form [e.g., iodine gas or I2(g), Xe] as well as ionic form (e.g., Ce4+, Cs+, I–, IO3-, Rb+, Sr2+, 99Tc7+, and U6+). These scaffolds have unique properties, which include high specific surface areas, high pore volumes, varieties of pore sizes, and functionalities that provide methods for binding radionuclides through physisorption, chemisorption, or a combination thereof. This combination of properties and functionalities make these types of materials ideal scaffolds for use as sorbents for capturing radionuclides. The primary base materials that will be discussed in this chapter include Ag0-functionalized silica aerogels, Ag+-impregnated aluminosilicate aerogels, Ag0-functionalized aluminosilicate aerogels, metal-impregnated (non-Ag) aluminosilicate aerogels and xerogels, sulfide-based aerogels, and carbon-based aerogel composites. For the capture of I2(g), the materials reported herein show some of the highest iodine loadings ever reported for inorganic sorbents. For the capture of ionic species, these materials also show promise to be some of the next generations of materials for active radionuclide remediation. This progress report will describe how these materials are fabricated, the general properties of these materials, as well as an overview of how they have been used for different applications in environmental remediation of radionuclides.

aerogel, xerogel, iodine, radionuclide remediation↗
DOE OSTI2024

Multiparticle cumulant mapping for Coulomb explosion imaging: Calculations and algorithm

We present a versatile cumulant mapping algorithm for analyzing correlated particle emission, offering insights into complex electronic and nuclear dynamics. Recently, we have demonstrated the use of cumulant mapping to extract information-rich correlations between the momenta of multiple fragments produced in Coulomb explosion imaging experiments [C. Cheng et al., Phys. Rev. Lett. 130, 093001 (2023)]. We define cumulant mapping in terms of histograms, enabling fast computation of linear (additive) observables. However, applying the same algorithm to nonlinear (nonadditive) observables poses challenges, as the computation time of conventional estimators scales nonlinearly with data size. To overcome this, we develop estimators and an accompanying algorithm to enable computationally efficient estimation of the cumulant of interest. Comparisons of computation times and signal-to-noise ratios reveal the superior performance of our approach. This method is demonstrated on the (D+, D+, C+, O+) dissociation channel of CD 2 ⁢O 4+ produced in a strong-field ionization experiment. Additionally, Poisson statistics are used to simulate the two methods and provide insights into the efficiency of our algorithm. The proposed methodology unlocks efficient computation of cumulant mapping for a broader range of complex systems and observables, such as the laser pulse dependence of ionization dynamics.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1976

Widths of atomic 4s and 4p vacancy states, Z between 46 and 50

X-ray photoelectron and Auger spectra involving N sub 1, N sub 2, and N sub 3 vacancy states of Pd, Ag, Cd, In, and Sn were measured and compared with results of free-atom calculations. As previously observed in Cu and Zn Auger spectra that involve 3d-band electrons, free-atom characteristics are found, with regard to widths and structure, in the Ag and Cd M sub 4-N sub 4,5 N sub 4,5 and M sub 5-N sub 4,5 N sub 4,5 Auger spectra that arise from transitions of 4d-band electrons. Theoretical N sub 1 widths computed with calculated free-atom Auger energies agree well with measurements. Theory, however, predicts wider N sub 2 than N sub 3 vacancy states (as observed for Xe), while the measured N sub 2 and N sub 3 widths are nearly equal to each other and to the average of the calculated N sub 2 and N sub 3 widths. The calculations are made difficult by the exceedingly short lifetime of some 4 p vacancies and by the extreme sensitivity of super-Coster-Kronig rates, which dominate the deexcitation to the transition energy and to the fine details of the atomic potential.

Chen, M. H.↗
NASA NTRSDate not supplied

Improvements in Simulating a Mach 0.80 Transonic Truss-Braced Wing Configuration using the Spalart-Allmaras and k-ω SST Turbulence

Teams from the NASA Ames Research Centers (ARC) and Langley Research Center (LaRC) have been working on validating their computational fluid dynamics (CFD) results for the Boeing Mach 0.80 Transonic Truss-Braced Wing (TTBW) configuration. Experimental data used for the validation were gathered from a test conducted of a 4.5% scale Mach 0.80 TTBW model in the NASA Ames Research Center 11-by 11-Foot Transonic Wind Tunnel. The CFD simulations were initially run with both LAVA and USM3D Mixed Element solvers utilizing the Spalart-Allmaras (SA) turbulence model. A discrepancy was observed between CFD and experimental loads and moments ranging on average from 0.047 to 0.063 for lift coefficient, 16.5 to 27 in drag counts, and -0.02 to -0.032 for pitching moment, varying with the solver used. With introducing the refactored version of LAVA these values dropped to 0.034 to 0.047 for lift coefficient, 7.74 to 16.5 in drag counts, and lastly -0.012 to -0.02 for pitching moment. Based on findings from Boeing, who observed an improved comparison to experimental data when using the k-ω Shear Stress Transport (SST) turbulence model, the NASA teams conducted simulations with SST to investigate turbulence modeling sensitivities. OVERFLOW and USM3D V6 solvers were used for the comparison of SST and SA simulations. CFD results using the SST turbulence model demonstrate an improvement in matching with experimental CL values, reducing the discrepancies seen by 0.021-0.055 (62-93% reduction in discrepancy respective to the OVERFLOW and USM3D V6). The SST model has varying effects on CD, based on the solver / grid paradigm; for USM3D this prediction is only improved at higher angles of attack (above the cruise design point) resulting in a reduced discrepancy of 8.8–25 drag counts However, at the mid-to-low angles of attack, SST increases the CD discrepancy by 4-55 counts, increasing at lower angles of attack. For OVERFLOW this discrepancy only exists at the low angles of attack and maxes out at 10 counts of drag. Above α = 1.5° OVERFLOW SST reduces discrepancy by 9.3 drag counts on average.

AATT↗
DOE OSTI2020

Materials Data on Sm11Cd45 by Materials Project

Sm11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.18–3.71 Å. In the second Sm site, Sm is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.31–3.56 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.20–3.85 Å. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.29 Å) and twelve longer (3.41 Å) Sm–Cd bond lengths. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Sm–Cd bond distances ranging from 3.17–3.44 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.12–3.26 Å. In the second Cd site, Cd is bonded in a 3-coordinate geometry to three Sm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.98–3.32 Å. In the third Cd site, Cd is bonded to three Sm and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdSm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.83–3.40 Å. In the fourth Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. There are one shorter (3.07 Å) and six longer (3.27 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Sm and eight Cd atoms. There are one shorter (3.04 Å) and three longer (3.06 Å) Cd–Cd bond lengths. In the sixth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Sm and four equivalent Cd atoms. In the seventh Cd site, Cd is bonded in a 11-coordinate geometry to four Sm and seven Cd atoms. All Cd–Sm bond lengths are 3.48 Å. There are a spread of Cd–Cd bond distances ranging from 3.12–3.26 Å. In the eighth Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Sm and twelve equivalent Cd atoms. In the ninth Cd site, Cd is bonded to four Sm and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdSm4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.35 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Sm and nine Cd atoms. There are one shorter (3.05 Å) and two longer (3.26 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Sm and four Cd atoms. Both Cd–Cd bond lengths are 2.93 Å. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to four Sm and eight Cd atoms. In the thirteenth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Sm and four Cd atoms. All Cd–Cd bond lengths are 3.05 Å. In the fourteenth Cd site, Cd is bonded in a 9-coordinate geometry to five Sm and eight Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho11Cd45 by Materials Project

Ho11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.13–3.39 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.16–3.80 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Ho–Cd bond lengths. In the fourth Ho site, Ho is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Ho site, Ho is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Ho–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Ho and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.11 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Ho and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Ho and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdHo3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Ho and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Ho and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdHo4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Ho and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.27 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Ho and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Ho and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Ho and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Ho and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Ho and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Ho and seven Cd atoms. There are one shorter (3.26 Å) and three longer (3.45 Å) Cd–Ho bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11Cd45 by Materials Project

Dy11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.14–3.40 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.17–3.81 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.37 Å) Dy–Cd bond lengths. In the fourth Dy site, Dy is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.26–3.53 Å. In the fifth Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.15–3.67 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Dy and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Dy and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.36 Å. In the third Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.17 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Dy and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.04 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Dy and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdDy4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Dy and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.29 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Dy and eight Cd atoms. Both Cd–Cd bond lengths are 3.22 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Dy and eight Cd atoms. There are one shorter (3.02 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Dy and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Dy and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to four Dy and seven Cd atoms. There are one shorter (3.27 Å) and three longer (3.46 Å) Cd–Dy bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.07–3.25 Å. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Dy and four Cd atoms. In the thirteenth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Dy and seven Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Cd45 by Materials Project

Y11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.15–3.40 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.16–3.81 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.38 Å) Y–Cd bond lengths. In the fourth Y site, Y is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.26–3.52 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.16–3.67 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Y and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Y and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.36 Å. In the third Cd site, Cd is bonded to three Y and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdY3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.78–3.17 Å. In the fourth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Y and four Cd atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Y and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdY4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Y and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.29 Å. In the seventh Cd site, Cd is bonded to four Y and eight Cd atoms to form distorted CdY4Cd8 cuboctahedra that share corners with two equivalent CdY3Cd9 cuboctahedra, edges with two equivalent CdY4Cd8 cuboctahedra, and faces with twelve CdY3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.22 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Y and eight Cd atoms. There are one shorter (3.03 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. The Cd–Cd bond length is 3.01 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Y and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Y and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. All Cd–Y bond lengths are 3.45 Å. All Cd–Cd bond lengths are 3.07 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. There are one shorter (3.14 Å) and three longer (3.25 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr11Cd45 by Materials Project

Cd45Pr11 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.21–3.43 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.20–3.86 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.32 Å) and twelve longer (3.43 Å) Pr–Cd bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.33–3.59 Å. In the fifth Pr site, Pr is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.19–3.72 Å. There are thirteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Pr and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.18 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Pr and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.43 Å. In the third Cd site, Cd is bonded to three Pr and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdPr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.20 Å. In the fourth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Pr and four Cd atoms. There are two shorter (2.93 Å) and two longer (3.10 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Pr and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdPr4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.87–3.41 Å. In the sixth Cd site, Cd is bonded in a 11-coordinate geometry to three Pr and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.09–3.30 Å. In the seventh Cd site, Cd is bonded to four Pr and eight Cd atoms to form distorted CdPr4Cd8 cuboctahedra that share corners with two equivalent CdPr3Cd9 cuboctahedra, edges with two equivalent CdPr4Cd8 cuboctahedra, and faces with twelve CdPr3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.29 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Pr and eight Cd atoms. There are one shorter (3.07 Å) and one longer (3.17 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Pr and seven Cd atoms. The Cd–Cd bond length is 3.06 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Pr and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Pr and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Pr and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Pr and seven Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu11Cd45 by Materials Project

Lu11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.13–3.39 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.17–3.81 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Lu–Cd bond lengths. In the fourth Lu site, Lu is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Lu site, Lu is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Lu–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Lu and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Lu and nine Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdLu3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.78–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Lu and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Lu and eight Cd atoms to form a mixture of distorted edge, face, and corner-sharing CdLu4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.31 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Lu and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.28 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Lu and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 8-coordinate geometry to three equivalent Lu and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Lu and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Lu and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Lu and seven Cd atoms. There are one shorter (3.26 Å) and three longer (3.46 Å) Cd–Lu bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm11Cd45 by Materials Project

Tm11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.14–3.39 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.17–3.81 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.37 Å) Tm–Cd bond lengths. In the fourth Tm site, Tm is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.25–3.53 Å. In the fifth Tm site, Tm is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Tm–Cd bond distances ranging from 3.15–3.67 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Tm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.13 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Tm and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.36 Å. In the third Cd site, Cd is bonded to three Tm and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdTm3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.18 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Tm and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.03 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Tm and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdTm4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.30 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Tm and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.30 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Tm and eight Cd atoms. Both Cd–Cd bond lengths are 3.22 Å. In the eighth Cd site, Cd is bonded in a 8-coordinate geometry to three equivalent Tm and eight Cd atoms. There are one shorter (3.02 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Tm and seven Cd atoms. The Cd–Cd bond length is 3.01 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Tm and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to four Tm and seven Cd atoms. All Cd–Tm bond lengths are 3.46 Å. There are one shorter (3.14 Å) and three longer (3.25 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Tm and four Cd atoms. In the thirteenth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Tm and four equivalent Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Tm and seven Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd11Cd45 by Materials Project

Nd11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.18–3.46 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.19–3.84 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.32 Å) and twelve longer (3.42 Å) Nd–Cd bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.31–3.57 Å. In the fifth Nd site, Nd is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Nd–Cd bond distances ranging from 3.19–3.71 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.05–3.15 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Nd and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.42 Å. In the third Cd site, Cd is bonded to three Nd and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdNd3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.20 Å. In the fourth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Nd and four Cd atoms. There are two shorter (2.91 Å) and two longer (3.10 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Nd and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdNd4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.86–3.38 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.07–3.31 Å. In the seventh Cd site, Cd is bonded to four Nd and eight Cd atoms to form distorted CdNd4Cd8 cuboctahedra that share corners with two equivalent CdNd3Cd9 cuboctahedra, edges with two equivalent CdNd4Cd8 cuboctahedra, and faces with twelve CdNd3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.27 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Nd and eight Cd atoms. There are one shorter (3.06 Å) and one longer (3.18 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Nd and seven Cd atoms. The Cd–Cd bond length is 3.05 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Nd and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Nd and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Nd and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Nd and seven Cd atoms. All Cd–Nd bond lengths are 3.47 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Nd and seven Cd atoms. The Cd–Nd bond length is 3.32 Å. There are a spread of Cd–Cd bond distances ranging from 3.12–3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb11Cd45 by Materials Project

Tb11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.15–3.41 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.17–3.82 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.38 Å) Tb–Cd bond lengths. In the fourth Tb site, Tb is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.27–3.54 Å. In the fifth Tb site, Tb is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Tb–Cd bond distances ranging from 3.15–3.67 Å. There are thirteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Tb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.13 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.37 Å. In the third Cd site, Cd is bonded to three Tb and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdTb3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.80–3.18 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Tb and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.04 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Tb and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdTb4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.33 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Tb and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.29 Å. In the seventh Cd site, Cd is bonded to four Tb and eight Cd atoms to form distorted CdTb4Cd8 cuboctahedra that share corners with two equivalent CdTb3Cd9 cuboctahedra, edges with two equivalent CdTb4Cd8 cuboctahedra, and faces with twelve CdTb3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.23 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Tb and eight Cd atoms. There are one shorter (3.02 Å) and one longer (3.15 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Tb and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Tb and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Tb and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Tb and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Tb and seven Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er11Cd45 by Materials Project

Er11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.13–3.39 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.17–3.81 Å. In the third Er site, Er is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.25 Å) and twelve longer (3.36 Å) Er–Cd bond lengths. In the fourth Er site, Er is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.25–3.52 Å. In the fifth Er site, Er is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Er–Cd bond distances ranging from 3.13–3.66 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Er and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Er and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.35 Å. In the third Cd site, Cd is bonded to three Er and nine Cd atoms to form a mixture of distorted edge, corner, and face-sharing CdEr3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.16 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Er and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.02 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Er and eight Cd atoms to form a mixture of distorted edge, corner, and face-sharing CdEr4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Er and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.28 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Er and eight Cd atoms. Both Cd–Cd bond lengths are 3.21 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Er and eight Cd atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Er and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Er and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Er and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Er and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Er and seven Cd atoms. All Cd–Er bond lengths are 3.45 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Er and seven Cd atoms. The Cd–Er bond length is 3.26 Å. There are a spread of Cd–Cd bond distances ranging from 3.06–3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd5(SiO5)2 by Materials Project

Cd5(SiO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with eight CdO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Cd–O bond distances ranging from 2.24–2.47 Å. In the fourth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with eight CdO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. In the fifth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO6 octahedra, corners with two SiO4 tetrahedra, edges with three CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cd–O bond distances ranging from 2.23–2.53 Å. In the sixth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO6 octahedra, corners with two SiO4 tetrahedra, edges with three CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Cd–O bond distances ranging from 2.23–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three Cd atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Cd atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCd(IO2)4 by Materials Project

SrCd(O2I)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent O and two equivalent I atoms. Both Cd–O bond lengths are 2.28 Å. There are one shorter (2.74 Å) and one longer (2.80 Å) Cd–I bond lengths. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent O and two equivalent I atoms. Both Cd–O bond lengths are 2.29 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Cd–I bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in an L-shaped geometry to one Sr and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a distorted water-like geometry to one Cd and two I atoms. There are one shorter (1.93 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Sr and two I atoms. There are one shorter (1.90 Å) and one longer (2.53 Å) O–I bond lengths. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cd and two I atoms. There are one shorter (1.95 Å) and one longer (2.51 Å) O–I bond lengths. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr and two I atoms. There are one shorter (1.87 Å) and one longer (2.66 Å) O–I bond lengths. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. There are six inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a water-like geometry to two equivalent Cd atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms. In the fifth I site, I is bonded in a water-like geometry to two equivalent Cd atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cadmium isotope systematics in sedimentary carbonate: Extending the utility of the cadmium isotope palaeo-productivity proxy

The cadmium (Cd) isotope compositions of seven Holocene (<11.7 ka) carbonate sediments, including the bulk carbonate, as well as the > 140 μm (zooplankton), <63 μm and < 20 μm (phytoplankton) fractions, and individual species of foraminifera isolated from the bulk carbonate were obtained for sub-samples processed using the Cd-cleaning and Mg/Ca cleaning methods. The respective Cd isotope systematics of each carbonate archive were then compared with the Cd isotope signature within the ocean using modern seawater data. We show that a constant Cd isotope fractionation factor of -0.25 ± 0.03 ‰ (2SE, n = 4) describes the partitioning of Cd from seawater into the carbonate phase ($Δ^{114}Cd_{CdC O_3 - seawater}$), allowing for accurate reconstructions of the past seawater nutrient regime. The Cd isotope signature of the < 63 µm and < 20 µm (phytoplankton) fractions can display comparable values to those recorded in the modern surface ocean, and can be used to model the magnitude of Cd uptake and utilisation in the past ocean. Individual species of planktic and benthic foraminifera, which inhabit different depths of the water column, can provide a full surface to deep water column reconstruction of the Cd nutrient regime, while infaunal benthic foraminifera can be used to interrogate the Cd isotope systematics of sediment porewaters. Bulk sediment and the > 140 µm (zooplankton) fraction also retain important information relating to the overlying water column Cd isotope systematics and can serve as essential archives for palaeo-productivity reconstructions where the separation of individual components from the bulk sediment is not possible. This new Cd isotope palaeo-productivity toolkit can considerably aid reconstruction efforts and vastly improves the ability to quantify the role of phytoplankton in modulating carbon sequestration through transitions in Earth’s climate evolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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.↗