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At least 1,045 records · Page 58

Materials Data on CaMgCd2 by Materials Project

CaMgCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaMgCd2 ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to two equivalent Cd atoms. Both Ca–Cd bond lengths are 3.50 Å. Mg is bonded in a linear geometry to two equivalent Cd atoms. Both Mg–Cd bond lengths are 3.20 Å. Cd is bonded in a linear geometry to one Ca and one Mg atom.

36 MATERIALS SCIENCE↗

Materials Data on MgCd2(ClO2)6 by Materials Project

MgCd2(O4Cl3)2(O2)2 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of sixteen hydrogen peroxide molecules and four MgCd2(O4Cl3)2 sheets oriented in the (0, 0, 1) direction. In each MgCd2(O4Cl3)2 sheet, Mg is bonded in a tetrahedral geometry to four O atoms. There are two shorter (1.98 Å) and two longer (2.08 Å) Mg–O bond lengths. Cd is bonded to five Cl atoms to form distorted edge-sharing CdCl5 square pyramids. There are a spread of Cd–Cl bond distances ranging from 2.54–3.06 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a water-like geometry to one Mg and one O atom. The O–O bond length is 1.39 Å. In the third O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Cd and one O atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Cd atoms.

36 MATERIALS SCIENCE↗

Materials Data on Eu5CdCu2 by Materials Project

Eu5Cu2Cd crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 4-coordinate geometry to four equivalent Cu and two equivalent Cd atoms. All Eu–Cu bond lengths are 3.26 Å. Both Eu–Cd bond lengths are 3.72 Å. In the second Eu site, Eu is bonded to three equivalent Cu and two equivalent Cd atoms to form a mixture of distorted face, edge, and corner-sharing EuCd2Cu3 trigonal bipyramids. There are two shorter (3.12 Å) and one longer (3.26 Å) Eu–Cu bond lengths. Both Eu–Cd bond lengths are 3.44 Å. Cu is bonded in a 9-coordinate geometry to eight Eu and one Cu atom. The Cu–Cu bond length is 2.64 Å. Cd is bonded in a 10-coordinate geometry to ten Eu atoms.

36 MATERIALS SCIENCE↗

Materials Data on CdSnAu by Materials Project

AuCdSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Au is bonded in a 4-coordinate geometry to six equivalent Cd and four equivalent Sn atoms. All Au–Cd bond lengths are 3.37 Å. All Au–Sn bond lengths are 2.92 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Au and four equivalent Sn atoms. All Cd–Sn bond lengths are 2.92 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗

Materials Data on La2CdPd2 by Materials Project

La2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.98 Å) and four longer (3.15 Å) La–Pd bond lengths. All La–Cd bond lengths are 3.53 Å. Pd is bonded in a 9-coordinate geometry to six equivalent La, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.80 Å. Both Pd–Cd bond lengths are 3.12 Å. Cd is bonded to eight equivalent La and four equivalent Pd atoms to form a mixture of corner and face-sharing CdLa8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Cd2PtAu by Materials Project

PtAuCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PtAuCd2 ribbons oriented in the (1, 0, 0) direction. Pt is bonded in a linear geometry to two equivalent Cd atoms. Both Pt–Cd bond lengths are 2.59 Å. Au is bonded in a linear geometry to two equivalent Cd atoms. Both Au–Cd bond lengths are 2.66 Å. Cd is bonded in a linear geometry to one Pt and one Au atom.

36 MATERIALS SCIENCE↗

Materials Data on Ba(CdGe)2 by Materials Project

Ba(CdGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cd and eight equivalent Ge atoms. All Ba–Cd bond lengths are 3.75 Å. All Ba–Ge bond lengths are 3.61 Å. Cd is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing CdBa4Ge4 tetrahedra. All Cd–Ge bond lengths are 2.87 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.60 Å.

36 MATERIALS SCIENCE↗

Materials Data on CdHg3 by Materials Project

Hg3Cd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Hg and four equivalent Cd atoms. All Hg–Hg bond lengths are 3.29 Å. All Hg–Cd bond lengths are 3.47 Å. In the second Hg site, Hg is bonded in a square co-planar geometry to four equivalent Cd atoms. All Hg–Cd bond lengths are 3.29 Å. Cd is bonded to twelve Hg atoms to form a mixture of distorted face, edge, and corner-sharing CdHg12 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on AcLaCd2 by Materials Project

AcLaCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ac–Cd bond lengths are 3.48 Å. La is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All La–Cd bond lengths are 3.48 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent La atoms.

36 MATERIALS SCIENCE↗

Materials Data on Cd2AgPt by Materials Project

PtAgCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pt–Cd bond lengths are 2.89 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Cd atoms. All Ag–Cd bond lengths are 2.89 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Pt and four equivalent Ag atoms.

36 MATERIALS SCIENCE↗

Materials Data on Li2MgCd by Materials Project

Li2MgCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Li–Mg bond lengths are 2.95 Å. In the second Li site, Li is bonded to four equivalent Cd atoms to form distorted corner-sharing LiCd4 tetrahedra. All Li–Cd bond lengths are 2.95 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Cd atoms. All Mg–Cd bond lengths are 2.95 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗

Materials Data on TmCdNi4 by Materials Project

TmNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Tm–Ni bond lengths are 2.90 Å. All Tm–Cd bond lengths are 3.02 Å. Ni is bonded to three equivalent Tm, six equivalent Ni, and three equivalent Cd atoms to form a mixture of corner, edge, and face-sharing NiTm3Cd3Ni6 cuboctahedra. There are three shorter (2.45 Å) and three longer (2.48 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.89 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Tm and twelve equivalent Ni atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ba2CdP3O11 by Materials Project

Ba2CdP3O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.08 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.38 Å. Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.46 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share an edgeedge with one CdO6 pentagonal pyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba, one Cd, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ba, one Cd, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Cd, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗

Materials Data on Er2CdGe2 by Materials Project

Er2CdGe2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to four equivalent Cd and six equivalent Ge atoms. All Er–Cd bond lengths are 3.39 Å. There are two shorter (2.93 Å) and four longer (3.05 Å) Er–Ge bond lengths. Cd is bonded to eight equivalent Er and four equivalent Ge atoms to form a mixture of distorted face and corner-sharing CdEr8Ge4 cuboctahedra. All Cd–Ge bond lengths are 2.88 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Er, two equivalent Cd, and one Ge atom. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗

Elucidating structure and dynamics of crystalline α-zirconium phosphates intercalated with water and methanol by multinuclear solid-state MAS NMR: A comprehensive NMR approach

Solid-state NMR experiments on 2 H, 31 P, 13 C, and 1 H nuclei, including 31 P T 1 , 1 H T 1 , and 1 H T 1ρ measurements, as well as on the kinetics of proton-phosphorus cross-polarization have been performed to characterize the crystalline and amorphous α-zirconium phosphates, which were intercalated with D 2 O and/or CD 3 OD. The 13 C{ 1 H} CP MAS NMR experiment performed for compound 1-CD 3 OD (Zr (HPO 4 ) 2 .0.2CD 3 OD) with carbon cross-polarization via protons of phosphate groups has provided a prove that the methanol was intercalated into the interlayer spaces of this compound. The variable-temperature 2 H solid-echo MAS NMR spectra of intercalated compounds demonstrated that the methanol molecules, in contrast to the mobile water, were immobile, keeping, however, free CD 3 rotations around the C 3 -axis. It has been demonstrated that the intercalated species, D 2 O and CD 3 OD, do not affect the high-frequency motions of the phosphate groups. By utilizing local structural models that satisfy the constraints of the experimental data, it has been suggested that the immobile methanol molecules are located in the cavity between two neighboring layers of the zirconium phosphates. Here, the present work illustrates the reliable criteria in a comprehensive NMR approach to structural and dynamic studies of such systems.

1H↗

Comparing the extraction performance of cyclodextrin-containing supramolecular deep eutectic solvents versus conventional deep eutectic solvents by headspace single drop microextraction

A headspace single drop microextraction (HS-SDME) method coupled with high performance liquid chromatography was developed to compare the extraction of eighteen aromatic organic pollutants from aqueous solutions using cyclodextrin-based supramolecular deep eutectic solvents (SUPRADESs) and alkylammonium halide-based conventional deep eutectic solvents (DESs). Different derivatives of beta-cyclodextrin (β-CD) were employed as hydrogen bond acceptors (HBA) in SUPRADESs and the extraction performance investigated. SUPRADES comprised of the 20 wt% native β-CD HBA provided the highest enrichment factors of analytes compared to SUPRADESs comprised of other derivatives of β-CD (random methylated β-cyclodextrin, heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin, and 2-hydroxypropyl β-cyclodextrin). In addition, native β-CD and its derivatives were dissolved in the neat DESs and their effect on the extraction of analytes examined. Dissolution of 20 wt% native β-CD in the choline chloride ([Ch + ][Cl - ]):2Urea DES resulted in a significant increase in the extraction efficiencies of target analytes compared to the neat [Ch + ][Cl - ]:2Urea DES. Under optimum conditions, the extraction method required a solvent microdroplet of 6.5 μL, 1000 rpm stir rate, 30% (w/v) salt concentration, and a temperature of 40 °C. The tetrabutylammonium chloride: 2 lactic acid DES resulted in the highest enrichment factors while the [Ch + ][Cl - ]:2Urea DES had the lowest for most of the analytes among the evaluated solvents. The method provided limits of detection (LODs) down to 35 μg L -1 . Finally, the developed method was applied for the analysis of spiked tap and lake water, where relative recoveries ranging from 83.7% -119.7% and relative standard deviations lower than 19.2% were achieved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mid-infrared chiral metasurface absorbers with split-ellipse structures

Natural chiral materials usually have very weak circular dichroism (CD) responses. Here, in this study, we design and demonstrate one type of mid-infrared chiral metasurface absorber with strong chiroptical effects, which can achieve high CD in absorption above 0.57 over the wavelength range of 5 to 5.9 μm. The maximum absorption of the chiral metasurface absorber under circularly polarized light can reach 0.90 and the maximum CD in absorption is 0.63. Meanwhile, the chiral resonance wavelength and the CD value can be tuned by varying the geometric parameters of the metasurface. A thermal analysis of the metasurface absorber further shows the strong connection between CD in absorption and temperature difference. The demonstrated chiral metasurface absorbers can be used in many promising applications such as molecular sensing, thermophotovoltaics and chiral spectroscopy.

36 MATERIALS SCIENCE↗