scholarly journals Revealing hydrogen atoms in a highly-absorbing material: an X-ray diffraction study and Torque method calculations for lead-uranyl-oxide mineral curite

RSC Advances ◽  
2019 ◽  
Vol 9 (18) ◽  
pp. 10058-10063 ◽  
Author(s):  
Seyedayat Ghazisaeed ◽  
Boris Kiefer ◽  
Jakub Plášil
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Diffraction Study ◽  
Hydrogen Bond Network ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
X Ray ◽  
Oxide Mineral ◽  
Absorbing Material ◽  
Bond Network

The complete crystal structure, including the hydrogen bond network, of lead uranyl-oxide mineral curite, ideally Pb3(H2O)2[(UO2)4O4(OH)3]2, was resolved by combining single-crystal X-ray diffraction and theory.

X-Ray Diffraction Study of Cs5(HSO4)3(H2PO4)2, a New Solid Acid with a Unique Hydrogen-Bond Network

1998 ◽  
Vol 140 (2) ◽  
pp. 251-265 ◽  
Author(s):  
Sossina M. Haile ◽  
Pamela M. Calkins
Keyword(s):  
Hydrogen Bond ◽  
Diffraction Study ◽  
Solid Acid ◽  
Hydrogen Bond Network ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Network

scholarly journals Effect of pressure on a mixed valence FeiiFeiii2complex

2014 ◽  
Vol 70 (a1) ◽  
pp. C901-C901
Author(s):  
Solveig Madsen ◽  
Jacob Overgaard ◽  
Bo Iversen
Keyword(s):  
Phase Transition ◽  
Hydrogen Bond ◽  
Mixed Valence ◽  
Hydrogen Bond Network ◽  
X Ray Diffraction ◽  
X Ray ◽  
Effect Of Pressure ◽  
Bond Network ◽  
Fe Sites ◽  
Cyano Groups

Intramolecular electron transfer (ET) in mixed valence (MV) oxo-centered [FeiiFeiii2O(carboxylate)6(ligand)3]·solvent complexes is highly dependent on temperature, on the nature of the ligands, and on the presence of crystal solvent molecules [1]. Whereas the effects of temperature, crystal solvent, and ligand variation on the details of the ET have been explored thoroughly, the effect of pressure is less well described [2]. The effect of pressure on the ET in MV Fe3O(cyanoacetate)6(water)3has been investigated with single crystal X-ray diffraction and Mössbauer spectroscopy. Previous multi-temperature studies have shown that at room temperature the ET between the three Fe sites is fast and the observed structure of the Fe3core is a perfectly equilateral triangle [3]. Cooling the complex below 130 K induces a phase transition as the ET slows down. Below 120 K the Fe3core is distorted due to the localization of the itinerant electron on one of the three Fe sites in the triangle (the complex is then in the valence trapped state). The valence trapping is complete within a temperature interval of just 10 K. The abruptness of the transition has been attributed to the extended hydrogen bond network involving water ligands and cyano groups, promoting intermolecular cooperative effects. The high-pressure X-ray diffraction data show that there is a 900flip of half the cyano groups at 3.5 GPa, which dramatically changes the hydrogen bond network. At a slightly higher pressure, a phase transition is found to occur. The five single crystals investigated all broke into minor fragments at the transition; however triclinic unit cells, similar to the low temperature unit cell, could be indexed from selected spots. Additional evidence that the complex is valence trapped comes from high pressure Mössbauer spectra measured above the phase transition (4 GPa). The relationship between valence trapping and the structural changes will in this work be highlighted using void space and Hirshfeld surface analysis.

Unraveling the Hydrogen Bond Network in a Theophylline–Pyridoxine Salt Cocrystal by a Combined X-ray Diffraction, Solid-State NMR, and Computational Approach

2018 ◽  
Vol 18 (4) ◽  
pp. 2225-2233 ◽  
Author(s):  
Federica Rossi ◽  
Paolo Cerreia Vioglio ◽  
Simone Bordignon ◽  
Valeria Giorgio ◽  
Carlo Nervi ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Solid State ◽  
Solid State Nmr ◽  
Computational Approach ◽  
Hydrogen Bond Network ◽  
X Ray Diffraction ◽  
X Ray ◽  
Bond Network

On the crystal structures and hydrogen bond patterns in proline pseudopolymorphs

2010 ◽  
Vol 25 (3) ◽  
pp. 235-240 ◽  
Author(s):  
Luis E. Seijas ◽  
Gerzon E. Delgado ◽  
Asiloé J. Mora ◽  
Andrew N. Fitch ◽  
Michela Brunelli
Keyword(s):  
Crystal Structure ◽  
Amino Acids ◽  
Hydrogen Bond ◽  
Rietveld Method ◽  
Water Molecules ◽  
Hydrogen Bond Network ◽  
Powder Diffraction Data ◽  
X Ray ◽  
Bond Network ◽  
Hydrogen Bond Patterns

Amino acids often cocrystallize with water molecules, which make them pseudopolymorphs of their anhydrous forms. In this work, we discuss in detail the hydrogen bond patterns in anhydrous L-proline and DL-proline and its pseudopolymorphic forms: L-proline monohydrate and DL-proline monohydrate. For this propose, the crystal structure of L-proline anhydrous was determined from synchrotron X-ray powder diffraction data and refined using the Rietveld method. Special emphasis is given to the role played by the water molecule in the hydrogen bond network observed in the crystalline structures.

scholarly journals The role of silver in the crystal structure of pyrargyrite: single crystal X-ray diffraction study

2012 ◽  
pp. 161-167 ◽  
Author(s):  
F. Laufek ◽  
J. Sejkora ◽  
M. Dušek
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Diffraction Study ◽  
X Ray Diffraction ◽  
X Ray

The first proof of protonated anion tetrahedra in the tsumcorite-type compounds

2004 ◽  
Vol 68 (5) ◽  
pp. 757-767 ◽  
Author(s):  
T. Mihajlović ◽  
H. Effenberger
Keyword(s):  
Crystal Structure ◽  
Hydrothermal Synthesis ◽  
Single Crystal ◽  
Diffraction Data ◽  
Title Compound ◽  
Monoclinic Space Group ◽  
X Ray Diffraction ◽  
Hydrogen Atoms ◽  
Synthetic Compounds ◽  
X Ray

AbstractHydrothermal synthesis produced the new compound SrCo2(AsO4)(AsO3OH)(OH)(H2O). The compound belongs to the tsumcorite group (natural and synthetic compounds with the general formula M(1)M(2)2(XO4)2(H2O,OH)2; M(1)1+,2+,3+ = Na, K, Rb, Ag, NH4, Ca, Pb, Bi, Tl; M(2)2+,3+ = Al, Mn3+, Fe3+, Co, Ni, Cu, Zn; and X5+,6+ = P, As, V, S, Se, Mo). It represents (1) the first Sr member, (2) the until now unknown [7]-coordination for the M(1) position, (3) the first proof of (partially) protonated arsenate groups in this group of compounds, and (4) a new structure variant.The crystal structure of the title compound was determined using single-crystal X-ray diffraction data. The compound is monoclinic, space group P21/a, with a = 9.139(2), b = 12.829(3), c = 7.522(2) Å, β = 114.33(3)°, V = 803.6(3) Å3, Z = 4 [wR2 = 0.065 for 3530 unique reflections]. The hydrogen atoms were located experimentally.

scholarly journals Synthesis and Complexation Properties of 2-Hydroxy-5-methoxyphenylphosphonic Acid (H3L1). Crystal Structure of the [Cu(H2L1)2(Н2О)2] Complex

2021 ◽  
Vol 91 (11) ◽  
pp. 2176-2186
Author(s):  
G. S. Tsebrikova ◽  
Yu. I. Rogacheva ◽  
I. S. Ivanova ◽  
A. B. Ilyukhin ◽  
V. P. Soloviev ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Methoxy Group ◽  
Protonation Constants ◽  
Water Molecules ◽  
X Ray Diffraction ◽  
X Ray ◽  
The Stability ◽  
Intramolecular Hydrogen ◽  
Oxygen Atoms

Abstract 2-Hydroxy-5-methoxyphenylphosphonic acid (H3L1) and the complex [Cu(H2L1)2(H2O)2] were synthesized and characterized by IR spectroscopy, thermogravimetry, and X-ray diffraction analysis. The polyhedron of the copper atom is an axially elongated square bipyramid with oxygen atoms of phenolic and of monodeprotonated phosphonic groups at the base and oxygen atoms of water molecules at the vertices. The protonation constants of the H3L1 acid and the stability constants of its Cu2+ complexes in water were determined by potentiometric titration. The protonation constants of the acid in water are significantly influenced by the intramolecular hydrogen bond and the methoxy group. The H3L1 acid forms complexes CuL‒ and CuL24‒ with Cu2+ in water.

Powder X-ray diffraction study of disilver(1+) pentacyanonitrosylferrate(2−)

1999 ◽  
Vol 14 (3) ◽  
pp. 219-221 ◽  
Author(s):  
V. Venegas ◽  
A. Gómez ◽  
E. Reguera
Keyword(s):  
Crystal Structure ◽  
Thermogravimetric Analysis ◽  
Diffraction Study ◽  
Powder Diffraction ◽  
Lattice Parameters ◽  
X Ray Diffraction ◽  
Density Measurements ◽  
X Ray

The crystal structure of disilver(1+) pentacyanonitrosylferrate(2−) was studied by X-ray powder diffraction. IR and Mössbauer spectroscopies, thermogravimetric analysis and density measurements were also carried out. This compound is monoclinic, and its lattice parameters are: a=10.986(3) Å, b=6.4080(10) Å, c=7.4545(19) Å, α=δ=90°, β=102.54°(2).

(NH4)[B3PO6(OH)3]·0.5H2O

2007 ◽  
Vol 63 (11) ◽  
pp. i185-i185 ◽  
Author(s):  
Wei Liu ◽  
Jingtai Zhao
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Three Dimensional ◽  
Dimensional Structure ◽  
Water Molecules ◽  
Hydrogen Bond Network ◽  
Ammonium Ions ◽  
One Dimensional ◽  
Bond Network ◽  
Solvothermal Conditions

The title compound, ammonium catena-[monoboro-monodihydrogendiborate-monohydrogenphosphate] hemihydrate, was obtained under solvothermal conditions using glycol as the solvent. The crystal structure is constructed of one-dimensional infinite borophosphate chains, which are interconnected by ammonium ions and water molecules via a complex hydrogen-bond network to form a three-dimensional structure. The water molecules of crystallization are disordered over inversion centres, and their H atoms were not located.

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