scholarly journals Computational Chemistry-Guided Syntheses and Crystal Structures of the Heavier Lanthanide Hydride Oxides DyHO, ErHO, and LuHO

Crystals ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 750
Author(s):  
Nicolas Zapp ◽  
Denis Sheptyakov ◽  
Holger Kohlmann
Keyword(s):  
Rare Earth ◽  
Solid State ◽  
Computational Chemistry ◽  
Crystal Structures ◽  
Functional Materials ◽  
Structure Type ◽  
Solid State Reactions ◽  
X Ray ◽  
Synthesis Conditions ◽  
Phase Width

Heteroanionic hydrides offer great possibilities in the design of functional materials. For ternary rare earth hydride oxide REHO, several modifications were reported with indications for a significant phase width with respect to H and O of the cubic representatives. We obtained DyHO and ErHO as well as the thus far elusive LuHO from solid-state reactions of RE2O3 and REH3 or LuH3 with CaO and investigated their crystal structures by neutron and X-ray powder diffraction. While DyHO, ErHO, and LuHO adopted the cubic anion-ordered half-Heusler LiAlSi structure type (F4¯3m, a(DyHO) = 5.30945(10) Å, a(ErHO) = 5.24615(7) Å, a(LuHO) = 5.171591(13) Å), LuHO additionally formed the orthorhombic anti-LiMgN structure type (Pnma; LuHO: a = 7.3493(7) Å, b = 3.6747(4) Å, c = 5.1985(3) Å; LuDO: a = 7.3116(16) Å, b = 3.6492(8) Å, c = 5.2021(7) Å). A comparison of the cubic compounds’ lattice parameters enabled a significant distinction between REHO and REH1+2xO1−x (x < 0 or x > 0). Furthermore, a computational chemistry study revealed the formation of REHO compounds of the smallest rare earth elements to be disfavored in comparison to the sesquioxides, which is why they may only be obtained by mild synthesis conditions.

Dicobaltoarsenat -(CoAsO7) -Baugruppen im Cobaltoxid-Tellurat Co6O2[T eO4(CoAsO5)2] / Dicobaltoarsenate - (CoAsO7) - Groups in the Cobalt Oxide Tellurate Co6O2[TeO4(CoAsO5)2]

1997 ◽  
Vol 52 (5) ◽  
pp. 643-646 ◽  
Author(s):  
M. Staack ◽  
Hk. Müller-Buschbaum
Keyword(s):  
Solid State ◽  
Single Crystal ◽  
Cobalt Oxide ◽  
Structure Type ◽  
Solid State Reactions ◽  
Orthorhombic Symmetry ◽  
X Ray ◽  
Group D ◽  
Symmetry Space ◽  
Symmetry Space Group

Abstract The compound Co6O2 [TeO4(CoAsO5)2] has been prepared by solid state reactions. Single crystal X -ray techniques led to orthorhombic symmetry, space group D 182h-Cmca, a = 6.020(1), b = 23.763(5), c = 8.841(2) Å , Z = 4. The new structure type contains the hitherto unknown cobaltoarsenate group CoAsO7, oxidic oxygen connected exclusively to cobalt, and TeO6 octahedra.

Quaternary Derivatives of the Structure Type BaHg11

2016 ◽  
Vol 257 ◽  
pp. 64-67
Author(s):  
Nastasia Klymentiy ◽  
Svitlana Pukas ◽  
Roman E. Gladyshevskii
Keyword(s):  
Rare Earth ◽  
Crystal Structures ◽  
Cell Parameter ◽  
Structure Type ◽  
Rich Region ◽  
X Ray ◽  
Arc Melting ◽  
Pearson Symbol ◽  
Metallic Radius ◽  
Derivatives Of

One known and nine new quaternary aluminides in the Al-rich region of R–T–Ag–Al (R = Y, Ce, Pr, Nd, Sm, and Gd, T = V, Nb, Ta, Cr, and Mo) systems were synthesized by arc melting and their crystal structures were studied by X-ray powder diffraction. The crystal structures of the compounds R3T(Ag,Al)20Al12 (R = Ce, Pr, Nd, and Sm, T = V, Nb, Ta, Cr, and Mo) and R3TAgx(Ag,Al)20Al12 (R = Y and Gd, T = Ta) belong to new structure types: Ce3Ta (Ag,Al)20Al12 (Pearson symbol сP36, space group Pm-3m, a = 8.6675(2) Å) and Gd3TaAgx(Ag,Al)20Al12 (сP4912.86, Pm-3m, a = 8.6158(5) Å), respectively. Within the rows of isotypic compounds the unit-cell parameter increases with increasing metallic radius of the rare-earth or d-element atom. The structure type Ce3Ta (Ag,Al)20Al12 (Ce3TaAg7.97Al24.03) is a partly ordered quaternary substitution derivative of the structure type BaHg11, whereas Gd3TaAgx(Ag,Al)20Al12 (Gd3TaAg8.89Al23.25) is a distorted fill-in quaternary substitution variant of the same prototype. The latter can also be described as a derivative of the structure type Y3TaNi6+xAl26.

Zur Kristallchemie der Barium-Oxometallat-Tellurite: Ba2M6Te2O21 (M = Niob und Tantal) / On the Crystal Chemistry of the Barium Oxometallate-Tellurites Ba2M6Te2O21 (M = Niobium and Tantalum)

1996 ◽  
Vol 51 (10) ◽  
pp. 1411-1414 ◽  
Author(s):  
B. Wedel ◽  
Hk. Miiller-Buschbaum
Keyword(s):  
Solid State ◽  
Single Crystals ◽  
Crystal Structures ◽  
Lone Pair ◽  
Lattice Energy ◽  
Solid State Reactions ◽  
Monoclinic Symmetry ◽  
X Ray ◽  
Symmetry Space ◽  
Symmetry Space Group

Single crystals of Ba2Nb6Te2O21 (I) and Ba2Ta6Te2O21 (II) have been prepared by solid state reactions in air. X-ray investigations led to monoclinic symmetry, space group C32h -C2/m, (I): a = 16.699(3), b = 5.671(2), c = 9.611(2) Å, β = 96.92(2), (II): a = 16.655(8), b = 5.667(2), c = 9.576(4) Å, β = 96.64(7), Z = 2. Nb5+ or Ta5+ show octahedral and Te4+ a one sided triangular coordination by O2- . The position and distance of the lone pair on Te4+ have been estimated by calculations of the Coulomb terms of the lattice energy. The polyhedron around Ba2+ may be described by a triply capped BaO8 cube. The crystal structures are dominated by a 3∞ [Nb6O21]12- network with incorporated Ba2+ and Te4+ ions.

scholarly journals Product Prediction: Intermediates Formed During Rare Earth Reactions

2017 ◽  
Vol 58 (1) ◽  
Author(s):  
Rodrigo Castañeda ◽  
Elizabeth Chavira ◽  
Oscar Peralta
Keyword(s):  
Rare Earth ◽  
Solid State ◽  
High Resolution ◽  
Thermal Behavior ◽  
Thermal Analyses ◽  
Experimental Results ◽  
Solid State Reactions ◽  
X Ray Diffraction ◽  
X Ray

<p>Thermal analyses, X-ray diffraction (XRD), and HR-XRD (High Resolution XRD) were used to identify thermal behavior products in a family of solid-state reactions involving rare earth (REE) reagents. REE where sorted in light and heavy groups. The general reactions under study were: REE<sub>2</sub>O<sub>3</sub> + Fe<sub>2</sub>O<sub>3</sub> + As<sub>2</sub>O<sub>3</sub> → 2REEFeO<sub>3</sub> +<br />As<sub>2</sub>O<sub>3</sub>↑ and 2REE(OH)<sub>3</sub> + Fe<sub>2</sub>O<sub>3</sub> + As<sub>2</sub>O<sub>3</sub> → 2REEFeO<sub>3</sub> + As<sub>2</sub>O<sub>3</sub>↑ + 3H<sub>2</sub>O↑, REE= La, Ce, Nd, Sm, Gd, Dy, Ho, Er, and Yb. Based on the experimental results, it is possible to predict the different compounds of REE products in a series of reactions analyzing only three of the reactions, two for light REE and one for heavy REE.</p>

Luminescence in Rare Earth Activated AlPO4 Phosphor

2011 ◽  
Vol 306-307 ◽  
pp. 171-175 ◽  
Author(s):  
K.N. Shinde ◽  
S.J. Dhoble
Keyword(s):  
Rare Earth ◽  
Solid State ◽  
Solid State Reactions ◽  
Luminescence Properties ◽  
X Ray Diffraction ◽  
Excitation Spectra ◽  
Yellow Band ◽  
Xrd Pattern ◽  
X Ray ◽  
Near Ultraviolet

Rare earth activated AlPO4 phosphors were synthesized by solid-state reactions and the completion of the synthesis was confirmed by X-ray diffraction (XRD) pattern. Under near-ultraviolet (nUV) light, the Eu3+ emission in AlPO4 consists of the transitions from 5D0 to 7FJ shows orange/red region and the AlPO4 :Dy3+ phosphor shows an efficient blue and yellow band emissions, which originates from the 4F9/26H15/2 and 4F9/26H13/2 transitions of Dy3+ ion. The excitation spectra of the phosphors are extending from 300 to 400 nm, which are characteristics of nUV excited LED. The effect of the Eu3+ and Dy3+ concentration on the luminescence properties of AlPO4 phosphors is also studied.

TEM studies of solid-state reactions in sputter-deposited Nb/Al multilayer thin films

1996 ◽  
Vol 54 ◽  
pp. 1020-1021
Author(s):  
F. Ma ◽  
S. Vivekanand ◽  
K. Barmak ◽  
C. Michaelsen
Keyword(s):  
Thin Films ◽  
Solid State ◽  
Stoichiometric Composition ◽  
Analytical Electron Microscopy ◽  
Grain Structure ◽  
Solid State Reactions ◽  
Multilayer Thin Films ◽  
X Ray Diffraction ◽  
X Ray ◽  
Sputter Deposited

Solid state reactions in sputter-deposited Nb/Al multilayer thin films have been studied by transmission and analytical electron microscopy (TEM/AEM), differential scanning calorimetry (DSC) and X-ray diffraction (XRD). The Nb/Al multilayer thin films for TEM studies were sputter-deposited on (1102)sapphire substrates. The periodicity of the films is in the range 10-500 nm. The overall composition of the films are 1/3, 2/1, and 3/1 Nb/Al, corresponding to the stoichiometric composition of the three intermetallic phases in this system.Figure 1 is a TEM micrograph of an as-deposited film with periodicity A = dA1 + dNb = 72 nm, where d's are layer thicknesses. The polycrystalline nature of the Al and Nb layers with their columnar grain structure is evident in the figure. Both Nb and Al layers exhibit crystallographic texture, with the electron diffraction pattern for this film showing stronger diffraction spots in the direction normal to the multilayer. The X-ray diffraction patterns of all films are dominated by the Al(l 11) and Nb(l 10) peaks and show a merging of these two peaks with decreasing periodicity.

Bis(1-phenyl-1-propyne) complexes of tungsten(II): crystal structures of [WI2(CO)(NCR)(η2-MeC2Ph)2] (R = Me, Et, or Ph)

2001 ◽  
Vol 79 (3) ◽  
pp. 263-271
Author(s):  
Paul K Baker ◽  
Michael GB Drew ◽  
Deborah S Evans
Keyword(s):  
Carbon Monoxide ◽  
Solid State ◽  
Crystal Structures ◽  
Octahedral Geometry ◽  
X Ray ◽  
X Ray Crystallography ◽  
Alkyne Complexes ◽  
First Time

Reaction of [WI2(CO)3(NCMe)2] with two equivalents of 1-phenyl-1-propyne (MeC2Ph) in CH2Cl2, and in the absence of light, gave the bis(1-phenyl-1-propyne) complex [WI2(CO)(NCMe)(η2-MeC2Ph)2] (1) in 77% yield. Treatment of equimolar quantities of 1 and NCR (R = Et, i-Pr, t-Bu, Ph) in CH2Cl2 afforded the nitrile-exchanged products, [WI2(CO)(NCR)(η2-MeC2Ph)2] (2-5) (R = Et (2), i-Pr (3), t-Bu (4), Ph (5)). Complexes 1, 2, and 5 were structurally characterized by X-ray crystallography. All three structures have the same pseudo-octahedral geometry, with the equatorial sites being occupied by cis and parallel alkyne groups, which are trans to the cis-iodo groups. The trans carbon monoxide and acetonitrile ligands occupy the axial sites. In structures 1 and 2, the methyl and phenyl substituents of the 1-phenyl-1-propyne ligands are cis to each other, whereas for the bulkier NCPh complex (5), the methyl and phenyl groups are trans to one another. This is the first time that this arrangement has been observed in the solid state in bis(alkyne) complexes of this type.Key words: bis(1-phenyl-1-propyne), carbonyl, nitrile, diiodo, tungsten(II), crystal structures.

Synthesis and Crystal Chemistry of New Transition Metal Tellurium Oxides in Compounds Containing Lead and Barium

2000 ◽  
Vol 658 ◽  
Author(s):  
Boris Wedel ◽  
Katsumasa Sugiyama ◽  
Kimio Itagaki ◽  
Hanskarl Müller-Buschbaum
Keyword(s):  
Solid State ◽  
Transition Metal ◽  
Solid State Reactions ◽  
Solid State Chemistry ◽  
Wide Field ◽  
Synthesis Conditions ◽  
Lead Compounds ◽  
Alkaline Transition ◽  
New Compounds ◽  
Channel Structures

ABSTRACTDuring the past decades the solid state chemistry of tellurium oxides has been enriched by a series of quaternary metallates. Interest attaches not only to the chemical and physical properties of these compounds, but also to their structure, which have been studied by modern methods. The partial similarity of earth alkaline metals and lead in solid state chemistry and their relationships in oxides opens a wide field of investigations. Eight new compounds in the systems Ba-M-Te-O (M= Nb, Ta) and Pb-M-Te-O (M = Mn, Ni, Cu, Zn) were prepared and structurally characterized: Ba2Nb2TeO10, Ba2M6Te2O21 (M = Nb, Ta) and the lead compounds PbMnTeO3, Pb3Ni4.5Te2.5O15, PbCu3TeO7, PbZn4SiTeO10 and the mixed compound PbMn2Ni6Te3O18. The structures of all compounds are based on frameworks of edge and corner sharing oxygen octahedra of the transition metal and the tellurium. Various different channel structures were observed and distinguished. The compounds were prepared by heating from mixtures of the oxides, and the single crystals were grown by flux method or solid state reactions on air. The synthesis conditions were modified to obtained microcrystalline material for purification and structural characterizations, which were carried out using a variety of tools including powder diffraction data and refinements of X-ray data. Relationships between lead transition metal tellurium oxides and the earth alkaline transition metals tellurium oxides are compared.

scholarly journals NOTIZEN. Weitere Verbindungen vom Typ A3NO3: K3NO3 und Rb3NO3 / Further Compounds Typ A3NO3: K3NO3 and Rb3NO3

1980 ◽  
Vol 35 (2) ◽  
pp. 237-238 ◽  
Author(s):  
Martin Jansen
Keyword(s):  
Solid State ◽  
Crystal Structures ◽  
Solid State Reaction ◽  
X Ray

Abstract K3NO3 and RbsNO3 were prepared by solid state reaction of equimolar mixtures of K2O/KNO2 and Rb20/RbN02, respectively. According to X-ray powder photographs their crystal structures are derived from the perovs-kite structure. K3NO3 is isostructural with Na3NO3 (a = 521.7 pm, Z = 1), Rb3NO3 represents a tetragonally distorted variant with a = 770.5, c = 550.8 pm and Z = 2.

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