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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CuTe by Materials Project

CuTe is Vulcanite structured and crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one CuTe sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to four equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing CuTe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.75 Å) Cu–Te bond lengths. Te2- is bonded in a 6-coordinate geometry to four equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTe by Materials Project

CuTe crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two CuTe ribbons oriented in the (1, 0, 0) direction. Cu2+ is bonded in a water-like geometry to two equivalent Te2- atoms. Both Cu–Te bond lengths are 2.41 Å. Te2- is bonded in a water-like geometry to two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

La 3 CuTe 5 : A Narrow-Gap Semiconductor with Indirect Gap and Dual-Regime Thermally Activated Transport

Metal-chalcogenide systems remain a long-standing research topic because of their structural diversity and potential to host emergent phenomena. Here, we report a new compound, La 3 CuTe 5 , synthesized from the halide-flux method. Single-crystal X-ray diffraction studies indicate the structure to be unique among reported ones. Here, the compound crystallizes in a novel structure type adopting the orthorhombic space group Pnma and a unit cell of a = 24.3947(14) Å, b = 4.4232(2) Å, and c = 10.2142(5) Å. The tetrahedral [CuTe 4 ] building blocks form chains along [010] by corner sharing and link [LaTe 7 ] and [LaTe 8 ] polyhedra via edge sharing, resulting in a three-dimensional bulk structure. Thermal analysis results indicate that the material remains stable with a temperature up to 950 °C and decomposable at 1400 °C. First-principles calculations reveal an indirect electronic band gap and flat valence bands dominated by Te p and Cu d states. Optical absorption measurements yield a band gap of ∼0.65 eV, consistent with semiconducting behavior observed in transport measurements. Fittings to the temperature-dependent resistivity reveal two thermally activated regimes associated with Arrhenius-type conduction and three-dimensional variable range hopping, respectively.

Chalcogenides↗
DOE OSTI2020

Materials Data on CuTe by Materials Project

CuTe is Halite, Rock Salt-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing CuTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–Te bond distances ranging from 2.72–2.77 Å. Te2- is bonded to six equivalent Cu2+ atoms to form a mixture of edge and corner-sharing TeCu6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuTe(PO4)2 by Materials Project

CuTe(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TeO6 pentagonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 pentagonal pyramid and an edgeedge with one TeO6 pentagonal pyramid. There is two shorter (1.52 Å) and two longer (1.61 Å) P–O bond length. Te4+ is bonded to six O2- atoms to form TeO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 2.07–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one P5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one P5+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(CuTe)3 by Materials Project

Dy(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Te2- atoms to form DyTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent DyTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Dy–Te bond lengths are 3.08 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent DyTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent DyTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–59°. There are a spread of Cu–Te bond distances ranging from 2.58–2.68 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Dy3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(CuTe)3 by Materials Project

Yb(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Te2- atoms to form YbTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent YbTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Yb–Te bond lengths are 3.13 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent YbTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent YbTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–55°. There are a spread of Cu–Te bond distances ranging from 2.62–2.67 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Yb3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(CuTe)3 by Materials Project

Tb(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent Te2- atoms to form TbTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent TbTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Tb–Te bond lengths are 3.08 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TbTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent TbTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Cu–Te bond distances ranging from 2.58–2.68 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Tb3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn(CuTe)2 by Materials Project

Mn(CuTe)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 9-coordinate geometry to three equivalent Cu1+ and six Te2- atoms. All Mn–Cu bond lengths are 2.64 Å. There are three shorter (2.95 Å) and three longer (3.06 Å) Mn–Te bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to two equivalent Mn2+ and four Te2- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Te2- atoms. All Cu–Te bond lengths are 2.57 Å. In the third Cu1+ site, Cu1+ is bonded in a tetrahedral geometry to four equivalent Te2- atoms. All Cu–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Mn2+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(CuTe)3 by Materials Project

Sm(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Sm3+ is bonded to six equivalent Te2- atoms to form SmTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent SmTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Sm–Te bond lengths are 3.12 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent SmTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent SmTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Cu–Te bond distances ranging from 2.61–2.67 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Sm3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CuTe)3 by Materials Project

Y(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Te2- atoms to form YTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent YTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. All Y–Te bond lengths are 3.09 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent YTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent YTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. There are a spread of Cu–Te bond distances ranging from 2.58–2.71 Å. Te2- is bonded in a 6-coordinate geometry to two equivalent Y3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(CuTe)3 by Materials Project

Ho(CuTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Te2- atoms to form HoTe6 octahedra that share corners with twelve equivalent CuTe4 tetrahedra, edges with three equivalent HoTe6 octahedra, and edges with six equivalent CuTe4 tetrahedra. There are three shorter (3.04 Å) and three longer (3.05 Å) Ho–Te bond lengths. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent HoTe6 octahedra, corners with six equivalent CuTe4 tetrahedra, edges with two equivalent HoTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are a spread of Cu–Te bond distances ranging from 2.61–2.65 Å. Te2- is bonded to two equivalent Ho3+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing TeHo2Cu4 octahedra. The corner-sharing octahedra tilt angles range from 1–91°.

36 MATERIALS SCIENCE↗
DOE OSTI2023

LISE$^{++}_{cute}$, the latest generation of the LISE ++ package, to simulate rare isotope production with fragment-separators

The LISE ++ software for fragment separator simulations has undergone a major update. The package, widely used at rare isotope beam facilities, can be used to predict intensities and purities of rare isotope beams and for planning and running of experiments using in-flight separators. It is especially useful for radioactive beam production as its results can be quickly compared to on-line data. The LISE ++ package has been ported to the Qt-framework in order to support modern compilers and computing methods. The benefits include 64-bit operation and LISE ++ availability on three different platforms: Windows, MacOS and Linux. In addition, the porting provides the ability to take advantage of future computational improvements. The updated package is named LISE$^{++}_{cute}$ to indicate a major step forward from the previous Borland-based versions. In addition to porting to the new platform, new main features and modifications have been added, mostly devoted to improving models and implementing other codes involved in rare isotope production at FRIB. Finally, a summary of modifications completed to improve the functionality of the code are discussed in this work, as well as future plans.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Characterizing random-singlet state in two-dimensional frustrated quantum magnets and implications for the double perovskite Sr 2 CuTe 1 – x W x O 6

Motivated by the experimental observation of a nonmagnetic phase in compounds with frustration and disorder, we study the ground state of a spin-1/2 square-lattice Heisenberg model with randomly distributed nearest-neighbor J 1 and next-nearest-neighbor J 2 couplings. By using the density matrix renormalization group (DMRG) calculation on a cylinder system with a circumference of up to ten lattice sites, we identify a disordered phase between the Néel and stripe magnetic phase with growing J 2 /J 1 in the presence of strong bond randomness. The vanished spin-freezing parameter indicates the absence of spin-glass order. The large-scale DMRG results unveil the size-scaling behaviors of the spin-freezing parameter, the power-law decay of the average spin correlation, and the exponential decay of the typical spin correlation, which all agree with the corresponding behavior in the one-dimensional random-singlet (RS) state and characterize the RS nature of this disordered phase. The DMRG simulation also provides insights and opportunities for characterizing a class of nonmagnetic states in two-dimensional frustrated magnets with disorder. Here, we also compare with existing experiments and suggest more measurements for understanding the spin-liquid-like behaviors in the double perovskite Sr 2 CuTe 1–x W x O 6 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Ba(CuTe)2 by Materials Project

BaCu2Te2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.43–3.62 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.66–2.72 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form a mixture of edge and corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.62–2.80 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl(CuTe)2 by Materials Project

Cu2TlTe2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu+1.50+ is bonded to four equivalent Te2- atoms to form a mixture of corner and edge-sharing CuTe4 tetrahedra. All Cu–Te bond lengths are 2.64 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Tl–Te bond lengths are 3.58 Å. Te2- is bonded in a 8-coordinate geometry to four equivalent Cu+1.50+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(CuTe)3 by Materials Project

ErCu3Te3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Er3+ is bonded to six Te2- atoms to form ErTe6 octahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, edges with four CuTe4 tetrahedra, and faces with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Er–Te bond distances ranging from 3.01–3.10 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Cu–Te bond distances ranging from 2.59–2.74 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Cu–Te bond distances ranging from 2.62–2.65 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one ErTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one ErTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Cu–Te bond distances ranging from 2.58–2.77 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent ErTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent ErTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Cu–Te bond distances ranging from 2.63–2.70 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Er3+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Er3+ and four Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Er3+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(CuTe)3 by Materials Project

TmCu3Te3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Tm3+ is bonded to six Te2- atoms to form TmTe6 octahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, edges with four CuTe4 tetrahedra, and faces with two CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Tm–Te bond distances ranging from 2.99–3.09 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Cu–Te bond distances ranging from 2.58–2.75 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent TmTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Cu–Te bond distances ranging from 2.61–2.63 Å. In the third Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with three equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, an edgeedge with one TmTe6 octahedra, an edgeedge with one CuTe4 tetrahedra, and a faceface with one TmTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Cu–Te bond distances ranging from 2.59–2.75 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent TmTe6 octahedra, corners with ten CuTe4 tetrahedra, edges with two equivalent TmTe6 octahedra, and an edgeedge with one CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Cu–Te bond distances ranging from 2.63–2.68 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Tm3+ and four Cu1+ atoms. In the second Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to two equivalent Tm3+ and four Cu1+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Tm3+ and four Cu1+ atoms.

36 MATERIALS SCIENCE↗