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At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ho2CdS4 by Materials Project

CdHo2S4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with four equivalent HoS6 octahedra, edges with four equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.71 Å) and four longer (2.75 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent HoS6 octahedra, edges with four equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.68 Å) and four longer (2.75 Å) Ho–S bond lengths. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent HoS6 octahedra, corners with four equivalent CdS6 octahedra, and edges with eight HoS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.75 Å) and two longer (2.82 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to three Ho3+ and one Cd2+ atom. In the second S2- site, S2- is bonded to three Ho3+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SHo3Cd2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(HoTe2)2 by Materials Project

Ca(HoTe2)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six Te2- atoms to form CaTe6 octahedra that share corners with six equivalent HoTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.15 Å) and four longer (3.20 Å) Ca–Te bond lengths. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share corners with six equivalent CaTe6 octahedra, edges with two equivalent CaTe6 octahedra, and edges with six HoTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (3.03 Å) and four longer (3.10 Å) Ho–Te bond lengths. In the second Ho3+ site, Ho3+ is bonded to six Te2- atoms to form HoTe6 octahedra that share edges with four equivalent CaTe6 octahedra and edges with six HoTe6 octahedra. There are four shorter (3.09 Å) and two longer (3.11 Å) Ho–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ca2+ and three Ho3+ atoms to form a mixture of edge and corner-sharing TeCa2Ho3 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoBrO by Materials Project

HoOBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HoOBr sheets oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 7-coordinate geometry to four equivalent O2- and three equivalent Br1- atoms. There are one shorter (2.26 Å) and three longer (2.28 Å) Ho–O bond lengths. All Ho–Br bond lengths are 2.93 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of corner and edge-sharing OHo4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Ho(BO3)3 by Materials Project

Li6Ho(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one HoO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one HoO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.54 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one HoO8 hexagonal bipyramid, corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one HoO8 hexagonal bipyramid, a cornercorner with one LiO4 tetrahedra, an edgeedge with one HoO8 hexagonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–1.97 Å. Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, an edgeedge with one LiO4 tetrahedra, and edges with four LiO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.30–2.53 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the second O2- site, O2- is bonded to three Li1+, one Ho3+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3HoB trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Ho3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Ho3+, and one B3+ atom. In the fifth O2- site, O2- is bonded to three Li1+, one Ho3+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLi3HoB trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ho3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one B3+ atom. In the eighth O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted edge-sharing OLi4B trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two equivalent Ho3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoIO by Materials Project

HoOI crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three HoOI sheets oriented in the (0, 0, 1) direction. Ho3+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent I1- atoms. There are one shorter (2.25 Å) and three longer (2.32 Å) Ho–O bond lengths. All Ho–I bond lengths are 3.14 Å. O2- is bonded to four equivalent Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. I1- is bonded in a 3-coordinate geometry to three equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAsO4 by Materials Project

HoAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.42 Å) Ho–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCrO4 by Materials Project

HoCrO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.41 Å) Ho–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mechanism of mixed-linkage glucan biosynthesis by barley cellulose synthase–like CslF6 (1,3;1,4)-β-glucan synthase

Mixed-linkage (1,3;1,4)-β-glucans, which are widely distributed in cell walls of the grasses, are linear glucose polymers containing predominantly (1,4)-β-linked glucosyl units interspersed with single (1,3)-β-linked glucosyl units. Their distribution in cereal grains and unique structures are important determinants of dietary fibers that are beneficial to human health. We demonstrate that the barley cellulose synthase-like CslF6 enzyme is sufficient to synthesize a high–molecular weight (1,3;1,4)-β-glucan in vitro. Biochemical and cryo–electron microscopy analyses suggest that CslF6 functions as a monomer. A conserved “switch motif” at the entrance of the enzyme’s transmembrane channel is critical to generate (1,3)-linkages. There, a single-point mutation markedly reduces (1,3)-linkage formation, resulting in the synthesis of cellulosic polysaccharides. Our results suggest that CslF6 monitors the orientation of the nascent polysaccharide’s second or third glucosyl unit. Register-dependent interactions with these glucosyl residues reposition the polymer’s terminal glucosyl unit to form either a (1,3)- or (1,4)-β-linkage.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on HoVO4 by Materials Project

HoVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.39 Å) Ho–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(GePt3)3 by Materials Project

Ho2(Pt3Ge)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 11-coordinate geometry to eleven Pt2- atoms. There are a spread of Ho–Pt bond distances ranging from 2.97–3.19 Å. There are five inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Ho3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.74 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to three equivalent Ho3+ and three Ge4+ atoms. There are one shorter (2.56 Å) and two longer (2.71 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Ge4+ atoms. Both Pt–Ge bond lengths are 2.48 Å. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two Ge4+ atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and three Ge4+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.64–2.91 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the second Ge4+ site, Ge4+ is bonded in a distorted hexagonal bipyramidal geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The power of lanthanides: same composition, but different lanthanides leading to different interesting materials properties, from magnetocalorics to molecular magnets and phosphors

Commonly accepted design concepts for ionic liquids (ILs) state that the constituting ions must be large and carry low, well-dispersed charges. A series of ILs based of pentadeca charged ILs with pentanuclear linear {Ln 5 } units ([Ln 5 (C 2 H 5 -C 3 H 3 N 2 -CH 2 COO) 16 (H 2 O) 8 ](Tf 2 N) 15 (C 3 H 3 N 2 = imidazolium moiety, Tf 2 N = bis(trifluoromethanesulfonyl)amide) with Ln = Er, Ho, Tm) demonstrates that these criteria are not absolute. Highly charged ions can also support IL formation, provided they are sufficiently large. Expanding the series of these unconventional, record pentadeca charged with new lanthanide representatives, led to the discovery of additional unprecedented properties for ILs: The Gd compound exhibits a strong magnetocaloric effect (MCE) in the liquid state with a maximum magnetic entropy change of −ΔS M = −11 J⋅kg −1 ⋅K −1 at 2 K for Δμ 0 H = 7 T. Albeit the Dy representative shows slow magnetic relaxation, the relaxation times are not favorable for practical application as a molecular magnet. Lastly, for both the Gd and the Y compound, phosphorescence in the seconds time scale is observed, which is, to the best of our knowledge, the longest ever reported for an IL.

Ionic Liquids↗
DOE OSTI2025

Radiation Effects on Uranyl Tetrachloro Coordination Compounds: Impact of Lattice Water

Nuclear materials, such as uranium-bearing solids, are exposed to high levels of ionizing radiation throughout the nuclear fuel cycle; thus, it is important to develop a molecular-level understanding of how these materials behave and degrade in the presence of gamma (γ) irradiation. In the current study, three U(VI) tetrachloride complexes, M 2 [UO 2 Cl 4 ]·xH 2 O (where M = K + , Rb + , or Cs + and x = 0 or 2), and their respective chloride salts were exposed to 1–50 kGy of γ radiation using a 60 Co source. Irradiated materials were evaluated by using electron paramagnetic resonance (EPR) and Raman spectroscopy and were further explored by using density functional theory (DFT) methods. EPR spectra of the irradiated materials suggest the formation of a Cl-based radical for both the alkali salts and the uranyl tetrachloride compounds, and DFT calculations provide evidence that the Cl 2 –• radical is formed within these materials. The presence of water in the K + and Rb + compounds leads to additional spectroscopic signatures that could be traced back to water radiolysis and the formation of peroxide and superoxide species. DFT results support the formation of HO 2 • in the lattice and potentially the formation of a [UO 2 Cl 3 (O 2 )] 3– species, highlighting the impact of water within the hydrated material to alter U(VI) speciation by radiolysis.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(SeO3)3 by Materials Project

Ho2(SeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.78 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ho3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ho3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(SeO4)3 by Materials Project

Ho2(SeO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.54 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.71 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoF3 by Materials Project

HoF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ho–F bond distances ranging from 2.30–2.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Ho3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Tunable Ferromagnetism in LaCoO 3 Epitaxial Thin Films

We report ferromagnetic insulators play a crucial role in the development of low-dissipation quantum magnetic devices for spintronics. Epitaxial LaCoO 3 thin film is a prominent ferromagnetic insulator, in which the robust ferromagnetic ordering emerges owing to epitaxial strain. Whereas it is evident that strong spin-lattice coupling induces ferromagnetism, the reported ferromagnetic properties of epitaxially strained LaCoO 3 thin films are highly consistent. For example, even under largely modulated degree of strain, the reported Curie temperatures of epitaxially strained LaCoO 3 thin films lie in a narrow range of 80–85 K, without much deviation. In this study, substantial enhancement (≈18%) in the Curie temperature of epitaxial LaCoO 3 thin films is demonstrated via crystallographic orientation dependence. By changing the crystallographic orientation of the films from (111) to (110), the crystal-field energy is reduced and the charge transfer between the Co and O orbitals is enhanced. These modifications lead to a considerable enhancement of the ferromagnetic properties (including the Curie temperature and magnetization), despite the identical nominal degree of epitaxial strain. The findings of this study provide insights into facile tunability of ferromagnetic properties via structural symmetry control in LaCoO 3 .

36 MATERIALS SCIENCE↗