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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Advances in heavy alkaline earth chemistry provide insight into complexation of weakly polarizing Ra 2+ , Ba 2+ , and Sr 2+ cations

Numerous technologies—with catalytic, therapeutic, and diagnostic applications—would benefit from improved chelation strategies for heavy alkaline earth elements: Ra 2+ , Ba 2+ , and Sr 2+ . Unfortunately, chelating these metals is challenging because of their large size and weak polarizing power. We found 18-crown-6-tetracarboxylic acid (H 4 COCO) bound Ra 2+ , Ba 2+ , and Sr 2+ to form M(H x COCO) x–2 . Upon isolating radioactive 223 Ra from its parent radionuclides ( 227 Ac and 227 Th), 223 Ra 2+ reacted with the fully deprotonated COCO 4- chelator to generate Ra(COCO) 2- (aq) (log K Ra(COCO)2- = 5.97 ± 0.01), a rare example of a molecular radium complex. Comparative analyses with Sr 2+ and Ba 2+ congeners informed on what attributes engendered success in heavy alkaline earth complexation. Chelators with high negative charge [-4 for Ra(COCO) 2- (aq) ] and many donor atoms [≥11 in Ra(COCO) 2- (aq) ] provided a framework for stable complex formation. These conditions achieved steric saturation and overcame the weak polarization powers associated with these large dicationic metals.

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

Flexible Magnetic Polymer Composite Substrate with Ba 1.5 Sr 1.5 Z Hexaferrite Particles of VHF/Low UHF Patch Antennas for UAVs and Medical Implant Devices

Our goal is to fabricate flexible magnetic polymer composites as antenna substrates for very high frequency (VHF)/low ultra high frequency (UHF) antennas for unmanned aerial vehicles (UAVs) and medical devices. Magnetodielectric materials, which have permeability (μ) similar to permittivity (ε), have attracted great attention, because they facilitate miniaturization of microwave devices while keeping or enhancing electromagnetic characteristics. Mechanically millled Ba 1.5 Sr 1.5 Co 2 Fe 24 O 41 (Ba 1.5 Sr 1.5 Z) hexaferrite particles were used to increase permeability in the interesting frequency band. The microwave properties of Ba 1.5 Sr 1.5 Z composites were predicted and measured. Hansen’s zero-order analysis of antenna bandwidth and electromagnetic field simulation showed that the hexaferrite-based flexible composite could enhance a bandwidth and achieve the miniaturization of antennas as well. The magnetic antenna substrates can be a good solution to integrate antennas into the UAVs whose dimensions are comparable to or larger than communication wavelength.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(POs)2 by Materials Project

Ba(OsP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Os2- atoms. All Ba–Os bond lengths are 3.69 Å. Os2- is bonded to four equivalent Ba2+ and four equivalent P1+ atoms to form a mixture of distorted corner, edge, and face-sharing OsBa4P4 tetrahedra. All Os–P bond lengths are 2.35 Å. P1+ is bonded in a 4-coordinate geometry to four equivalent Os2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BeN)2 by Materials Project

Ba(BeN)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. All Ba–N bond lengths are 3.00 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. There is one shorter (1.65 Å) and two longer (1.69 Å) Be–N bond length. N3- is bonded in a 3-coordinate geometry to four equivalent Ba2+ and three equivalent Be2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AlS2)2 by Materials Project

BaAl2S4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are three shorter (3.22 Å) and three longer (3.30 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with twelve equivalent AlS4 tetrahedra and edges with six equivalent AlS4 tetrahedra. There are six shorter (3.62 Å) and six longer (3.64 Å) Ba–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with four equivalent AlS4 tetrahedra, and an edgeedge with one BaS12 cuboctahedra. There are a spread of Al–S bond distances ranging from 2.25–2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Al3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(As3Pt2)2 by Materials Project

Ba(Pt2As3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to six Pt2- atoms to form distorted corner-sharing BaPt6 pentagonal pyramids. There are a spread of Ba–Pt bond distances ranging from 3.01–3.23 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six As1+ atoms to form corner-sharing PtAs6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are four shorter (2.54 Å) and two longer (2.56 Å) Pt–As bond lengths. In the second Pt2- site, Pt2- is bonded to two equivalent Ba2+ and four As1+ atoms to form PtBa2As4 octahedra that share corners with ten PtAs6 octahedra and edges with four PtBa2As4 octahedra. The corner-sharing octahedra tilt angles range from 22–109°. There are a spread of Pt–As bond distances ranging from 2.49–2.56 Å. In the third Pt2- site, Pt2- is bonded to two equivalent Ba2+ and four As1+ atoms to form PtBa2As4 octahedra that share corners with ten PtAs6 octahedra and edges with four equivalent PtBa2As4 octahedra. The corner-sharing octahedra tilt angles range from 33–82°. There are two shorter (2.48 Å) and two longer (2.54 Å) Pt–As bond lengths. There are three inequivalent As1+ sites. In the first As1+ site, As1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms. In the second As1+ site, As1+ is bonded in a trigonal planar geometry to three Pt2- atoms. In the third As1+ site, As1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SiIr)2 by Materials Project

Ba(IrSi)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.53 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing IrSi4 tetrahedra. There are a spread of Ir–Si bond distances ranging from 2.34–2.44 Å. In the second Ir3+ site, Ir3+ is bonded to four Si4- atoms to form a mixture of distorted corner and edge-sharing IrSi4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.44 Å) Ir–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Ir3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Ni5P3)2 by Materials Project

Ba(Ni5P3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve P3- atoms. There are a spread of Ba–P bond distances ranging from 3.25–3.70 Å. There are four inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 trigonal pyramids. There are a spread of Ni–P bond distances ranging from 2.31–2.47 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NiP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Ni–P bond lengths. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.27 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Ba2+ and eight Ni+1.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Cu2P)4 by Materials Project

Ba(Cu2P)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.42 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are a spread of Cu–P bond distances ranging from 2.27–2.60 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.32 Å) and two longer (2.36 Å) Cu–P bond lengths. P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Cu2As)4 by Materials Project

Ba(Cu2As)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.43 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 3-coordinate geometry to three equivalent As3- atoms. There are one shorter (2.44 Å) and two longer (2.51 Å) Cu–As bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of Cu–As bond distances ranging from 2.43–2.60 Å. As3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Cu2As)2 by Materials Project

Ba(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form edge-sharing BaAs6 octahedra. All Ba–As bond lengths are 3.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.49 Å. In the second Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.46 Å) and three longer (2.79 Å) Cu–As bond lengths. As3- is bonded in a 10-coordinate geometry to three equivalent Ba2+ and seven Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(TbTe2)2 by Materials Project

Ba(TbTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.57–3.76 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Tb–Te bond distances ranging from 3.07–3.15 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Tb–Te bond distances ranging from 3.08–3.14 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tb3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tb3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tb3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Ni2B)6 by Materials Project

Ba(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ba–B bond lengths are 3.26 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.16 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.06 Å) and one longer (2.07 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ba2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(HoTe2)2 by Materials Project

Ba(HoTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.75 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ho–Te bond distances ranging from 3.05–3.13 Å. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ho–Te bond distances ranging from 3.05–3.12 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Ho3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Ho3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Ho3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ho3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(DyTe2)2 by Materials Project

Ba(DyTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.75 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Dy–Te bond distances ranging from 3.06–3.14 Å. In the second Dy3+ site, Dy3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Dy–Te bond distances ranging from 3.06–3.13 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Dy3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Dy3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Dy3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ErTe2)2 by Materials Project

Ba(ErTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.56–3.74 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Er–Te bond distances ranging from 3.04–3.13 Å. In the second Er3+ site, Er3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Er–Te bond distances ranging from 3.04–3.11 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Er3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Er3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Er3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Er3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(TmTe2)2 by Materials Project

Ba(TmTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.55–3.74 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Tm–Te bond distances ranging from 3.03–3.12 Å. In the second Tm3+ site, Tm3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Tm–Te bond distances ranging from 3.03–3.10 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tm3 trigonal bipyramids. In the second Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing TeBa2Tm3 square pyramids. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SiRh)2 by Materials Project

Ba(RhSi)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.39–3.55 Å. There are two inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to four Si4- atoms to form a mixture of edge and corner-sharing RhSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.34–2.43 Å. In the second Rh3+ site, Rh3+ is bonded to four Si4- atoms to form a mixture of distorted edge and corner-sharing RhSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.38–2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Rh3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Rh3+ atoms.

36 MATERIALS SCIENCE↗