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At least 19 records

Materials Data on Cd(CO)6 by Materials Project

CdC4(CO)2(O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four divinylcadmium molecules, eight formaldehyde molecules, four hydrogen peroxide molecules, and eight water molecules.

36 MATERIALS SCIENCE↗

Materials Data on La4CdCo by Materials Project

La4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both La–Co bond lengths are 3.57 Å. Both La–Cd bond lengths are 3.43 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both La–Co bond lengths are 2.88 Å. Both La–Cd bond lengths are 3.63 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All La–Co bond lengths are 2.91 Å. All La–Cd bond lengths are 3.62 Å. Co is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of face and corner-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗

Materials Data on Dy4CdCo by Materials Project

Dy4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Dy–Co bond lengths are 2.77 Å. All Dy–Cd bond lengths are 3.44 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Dy–Co bond lengths are 2.75 Å. Both Dy–Cd bond lengths are 3.46 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Dy–Co bond lengths are 3.42 Å. Both Dy–Cd bond lengths are 3.23 Å. Co is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗

Materials Data on Tb4CdCo by Materials Project

Tb4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Tb–Co bond lengths are 2.77 Å. Both Tb–Cd bond lengths are 3.47 Å. In the second Tb site, Tb is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Tb–Co bond lengths are 2.78 Å. All Tb–Cd bond lengths are 3.45 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Tb–Co bond lengths are 3.43 Å. Both Tb–Cd bond lengths are 3.25 Å. Co is bonded in a 6-coordinate geometry to nine Tb atoms. Cd is bonded to nine Tb and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTb9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗

Materials Data on Ho4CdCo by Materials Project

Ho4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Ho–Co bond lengths are 3.41 Å. Both Ho–Cd bond lengths are 3.21 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Ho–Co bond lengths are 2.74 Å. Both Ho–Cd bond lengths are 3.45 Å. In the third Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Ho–Co bond lengths are 2.76 Å. All Ho–Cd bond lengths are 3.42 Å. Co is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗

Highly efficient, rapid, and concurrent removal of toxic heavy metals by the novel 2D hybrid LDH–[Sn 2 S 6 ]

According to a United Nations report, by 2050 nearly six billion people worldwide will suffer from clean water scarcity. This is mostly because of the exponential proliferation of world population, urbanization, industrialization, and water pollution. Heavy metals are common water pollutants that can pose grave public health consequences. Existing water purification systems are lack of materials that have the potential for quick, simultaneous, efficient, and cost-efficient removal of numerous toxic metals from wastewater. Here, in this work, we report the design and synthesis of an economically viable Layered Double Hydroxides - Stannic Sulfide, LDH–[Sn 2 S 6 ] that exhibits a rapid, efficient, selective, and concurrent removal of Cu 2+ , Ag + , Cd 2+ , Pb 2+ , and Hg 2+ from parts per million (ppm) level to below 5 parts per billion (ppb) satisfying World Health Organization’s (WHO) safe drinking water limit. Moreover, LDH–[Sn 2 S 6 ] shows exceptionally high removal efficiencies of the above metals in acidic, neutral, and basic conditions. LDH–[Sn 2 S 6 ] also demonstrates enormous sorption capacities of 378, 978, 332, 579, and 666 mg/g for Cu 2+ , Ag + , Cd 2+ , Pb 2+ , and Hg 2+ , respectively. Remarkably, LDH–[Sn 2 S 6 ] displays extraordinary tolerance to the concentrations of Na + , Ca 2+ , Mg 2+ , Cl - , CO 3 2– , NO 3 – ,and SO 4 2- , and other constituents in tap and river water, it efficiently sequestrates Cu 2+ , Ag + , Cd 2+ , Pb 2+ , and Hg 2+ from ppm to safe drinking water levels in minutes. LDH–[Sn 2 S 6 ] shows pseudo-second-order sorption kinetics suggesting chemisorption adsorption mechanism involving M–S bonding. Altogether, the regeneratable LDH–[Sn 2 S 6 ] becomes an exceptional material that shows ultrahigh removal, unprecedented selectivity, rapid adsorption kinetics, wide pH stability, and a massive adsorption capacity. The integration of these features places LDH–[Sn 2 S 6 ] at the top of all adsorbents known to date and thus could be used for wastewater purifications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Materials Data on Ca3Cd2 by Materials Project

Ca3Cd2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Cd atoms. There are two shorter (3.29 Å) and four longer (3.42 Å) Ca–Cd bond lengths. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Cd atoms. All Ca–Cd bond lengths are 3.55 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Cd atoms. There are two shorter (3.29 Å) and four longer (3.34 Å) Ca–Cd bond lengths. Cd is bonded in a 10-coordinate geometry to eight Ca and two equivalent Cd atoms. There are one shorter (3.14 Å) and one longer (3.16 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗

Maximum Likelihood Spectrum Decomposition for Isotope Identification and Quantification

A spectral decomposition method has been implemented to identify and quantify isotopic source terms in high-resolution gamma-ray spectroscopy in static geometry and shielding scenarios. Monte Carlo simulations were used to build the response matrix of a shielded high-purity germanium detector monitoring an effluent stream with a Marinelli configuration. The decomposition technique was applied to a series of calibration spectra taken with the detector using a multi-nuclide standard. These results are compared with decay-corrected values from the calibration certificate. For most nuclei in the standard ( 241 Am, 109 Cd, 137 Cs, and 60 Co), the deviations from the certificate values were generally no more than 6% with a few outliers as high as 10%. Furthermore, for 57 Co, the radionuclide with the lowest activity, the deviations from the standard reached as high as 25%, driven by the meager statistics in the calibration spectra. In addition, a complete treatment of error propagation for the technique is presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Chemical studies of H chondrites. 6: Antarctic/non-Antarctic compositional differences revisited

We report data for the trace elements Au, Co, Sb, Ga, Rb, Ag, Se, Cs, Te, Zn, Cd, Bi, T1, and In (ordered by putative volatility during nebular condensation and accretion) determined by radiochemical neutron activation analysis of 14 additional H5 and H6 chondrite falls. Data for the 10 most volatile elements (Rb to In) treated by the multivariate techniques of linear discriminant analysis and logistic regression in these and 44 other falls are compared with those of 59 H4-6 chondrites from Antarctica. Various populations are tested by the multivariate techniques, using the previously developed method of randomization-simulation to assess significance levels. An earlier conclusion, based on fewer examples, that H4-6 chondrite falls are compositionally distinguishable from the Antarctic suite is verified by the additional data. This distinctiveness is highly significant because of the presence of samples from Victoria Land in the Antarctic population, which differ compositionally from falls beyond any reasonable doubt. However, it cannot be proven unequivocally that falls and Antarctic samples from Queen Maud Land are compositionally distinguishable. Trivial causes (e.g., analyst bias, weathering) cannot explain the Victoria Land (Antarctic)/non-Antarctic compositional difference for paradigmatic H4-6 chondrites. This seems to reflect a time-dependent variation of near-Earth meteoroid source regions differing in average thermal history.

Wolf, Stephen F.↗

Materials Data on CdCoO3 by Materials Project

CdCoO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is three shorter (1.88 Å) and three longer (1.89 Å) Co–O bond length. Cd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.20 Å) and three longer (2.48 Å) Cd–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Co4+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗

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↗

Materials Data on Cd3Co2(CN)12 by Materials Project

Cd(CoCd(CN)6)2 is alpha Rhenium trioxide-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of one cadmium molecule and one CoCd(CN)6 framework. In the CoCd(CN)6 framework, there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. In the second Co2+ site, Co2+ is bonded in an octahedral geometry to six C+2.17+ atoms. All Co–C bond lengths are 1.87 Å. Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cd–N bond distances ranging from 2.27–2.41 Å. There are three inequivalent C+2.17+ sites. In the first C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.17+ site, C+2.17+ is bonded in a linear geometry to one Co2+ and one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C+2.17+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C+2.17+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Cd2+ and one C+2.17+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Ca2Cd3(Cl5O9)2 by Materials Project

Ca2Cd3(O7Cl5)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Ca2Cd3(O7Cl5)2 framework. In the Ca2Cd3(O7Cl5)2 framework, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.91 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a square co-planar geometry to four Cl atoms. There are two shorter (2.46 Å) and two longer (2.71 Å) Cd–Cl bond lengths. In the second Cd site, Cd is bonded to six Cl atoms to form distorted edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.61–2.79 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.66 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.64 Å. In the sixth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the seventh O site, O is bonded in a distorted water-like geometry to two O atoms. The O–O bond length is 1.98 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Cd atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the fifth Cl site, Cl is bonded in a bent 120 degrees geometry to one Cd and one O atom.

36 MATERIALS SCIENCE↗

Materials Data on CdCu2O3 by Materials Project

Cu2CdO3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.01 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.21–2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cu2+ and two equivalent Cd2+ atoms to form OCd2Cu2 tetrahedra that share corners with six equivalent OCd2Cu3 square pyramids, corners with two equivalent OCd2Cu2 tetrahedra, and edges with four equivalent OCd2Cu3 square pyramids. In the second O2- site, O2- is bonded to three equivalent Cu2+ and two equivalent Cd2+ atoms to form distorted OCd2Cu3 square pyramids that share corners with six equivalent OCd2Cu3 square pyramids, corners with three equivalent OCd2Cu2 tetrahedra, edges with three equivalent OCd2Cu3 square pyramids, and edges with two equivalent OCd2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗

Materials Data on Cd2Cu(PO4)2 by Materials Project

CuCd2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.78 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom.

36 MATERIALS SCIENCE↗

Quantitative Separation of Unknown Organic–Metal Complexes by Liquid Chromatography–Inductively Coupled Plasma-Mass Spectrometry

Dissolved organic matter (DOM) is widely recognized to control the solubility and reactivity of trace metals in the environment. However, the mechanisms that govern metal-DOM complexation remain elusive, primarily due to the analytical challenge of fractionating and quantifying metal–organic species within the complex mixture of organic compounds that comprise DOM. Here, we describe a quantitative method for fractionation and element-specific detection of organic–metal complexes using liquid chromatography with online inductively coupled plasma mass spectrometry (LC–ICP-MS). The method implements a post-column compensation gradient to stabilize ICP–MS elemental response across the LC solvent gradient, thereby overcoming a major barrier to achieving quantitative accuracy with LC–ICP-MS. With external calibration and internal standard correction, the method yields concentrations of organic–metal complexes that were consistently within 6% of their true values, regardless of the complex’s elution time. We used the method to evaluate the effects of four stationary phases (C18, phenyl, amide, and pentafluoroylphenyl propyl) on the recovery and separation of environmentally relevant trace metals (Mn, Fe, Co, Ni, Cu, Zn, Cd, and Pb) in Suwannee River Fulvic Acid and Suwannee River Natural Organic Matter. The C18, amide, and phenyl phases generally yielded optimal metal recoveries (>75% for all metals except Pb), with the phenyl phase separating polar species to a greater extent than C18 or amide. We also fractionated organic-bound Fe, Cu, and Ni in oxidized and reduced soils, revealing divergent metal-DOM speciation across soil redox environments. Finally, by enabling quantitative fractionation of DOM-bound metals, our method offers a means for advancing a mechanistic understanding of metal–organic complexation throughout the environment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗