Crystal structure, IR, Raman and UV–Vis studies of [Co(H2P2O7)2(H2O)2][CH3)3C-NH3)]2·2H2O (original) (raw)
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Phosphorus, Sulfur, and Silicon and the Related Elements, 2019
The synthesis and single crystal X-ray structure are reported for a new acidic pyrophosphate dihydrate CoK 1.078 N 0.922 (H 2 P 2 O 7) 2 .2H 2 O. The results revealed cobalt (Co) octahedrally coordinated by two water molecules and four oxygen atoms belonging to two (H 2 P 2 O 7) diphosphate groups. Potassium (K) and nitrogen (N) cations are involved in a complex coordination within resulting cavities from phosphorus tetrahedra and cobalt octahedra. The present compound can be described as a three-dimensional framework made from vertex-sharing polyhedra. The basic unit is the [Co(H 2 P 2 O 7) 2 .2H 2 O] moiety, which displays a C i group symmetry, with the Co cation on the inversion center. The IR spectrum of CoK 1.078 N 0.922 (H 2 P 2 O 7) 2 .2H 2 O confirms the existence of the characteristic bands of acidic pyrophosphate group (H 2 P 2 O 7), respectively, at 1350-700 cm À1 and 600-400 cm À1 areas and reveals also the characteristic bands of water molecules vibration between the two spectral ranges 4000-1350 cm À1 and 700-600 cm À1. IR spectrum confirms also a bent configuration of the POP bridge.
Crystal growth and structure of (2-C 2H 5C 6H 4NH 3) 2H 2P 2O 7
Materials Research Bulletin, 2001
Crystal growth and structure of a new organic cation diphosphate with formula (2-C 2 H 5 C 6 H 4 NH 3 ) 2 H 2 P 2 O 7 are reported. This compound is monoclinic C2/c with the following unit-cell parameters: a ϭ 28.400(8), b ϭ 4.586(2), c ϭ 15.609(1) Å,  ϭ 101.75(1)°, Z ϭ 4, V ϭ 1990.3(8) Å 3 and D x ϭ 1.403 g.cm -3 . Crystal structure has been determined and refined to R ϭ 0.055, using 3223 independent reflections. The atomic arrangement is build up by infinite ribbons of (H 2 P 2 O 7 2-) anions spreading parallel to the b axis. These ribbons are themselves interconnected by the organic (2-C 2 H 5 C 6 H 4 NH 3 ) ϩ groups to form a layer in a two-dimensional way. Compound characterization by IR absorption and TA are described too.
Synthesis and crystal structure of ((NH3CH2CH2)3N)2P6O18·6H2O
Solid State Sciences, 1999
Chemical preparation and crystal structure are given for a new cyclohcxaphosphate: ((NH~CHZCH~)~N)~P&~.~H~O. This compound is trictic Pi with the following unit-cell parameters: a = 10.281(1& b = 11.083(l)& c = 9.307(2)& a = 103.83(1)0, p = 108.56(l)", y = 68.11(1y, 2 = 1, V = 924.2(3)A3 and pd. = 1.582 g.cm". Its atomic arraogements contain layers built by P&g ring anions spreading in the plans (001). Between these layers are located the organic groups which form hydrogen bonds with oxygen atoms of P&8 rings and water molecules. Crystal structure haa been solved and refined to R = 0.028 using 4540 indLpcndcnt reflections. The thermal behavior has been investigated and interpreted by comparison with IR absorption spectroscopy and X-ray diffraction experiments.
Inorganic Chemistry, 1994
The synthesis of differently hydrated layered cobalt hypophosphites, Co(HzPO2)2.nH20 (0 I n I 0.69), has been possible by carefully controlling the water content in the reaction medium. The crystal structure of Co(H2-P02)y0.53H20 has been refined from X-ray powder diffraction data by the Rietveld method, using as a starting model the structural parameters of the orthorhombic anhydrous zinc hypophosphite Z I I ( H~P O~)~. The cell is monoclinic (space group P112/a; 2 = 2) with a = 6.4722(3) A, b = 5.341 l(3) A, c = 7.4900(3) A and y = 90.087(12)O. The final reliability factors were, RI = 5.38%, R, = 7.31%, and R,, = 9.05%. The lamellar structure can be thought of as constructed from corrugated rutile like chains of cationic edge-sharing octahedra running along the u axis and interconnected in the b direction through hypophosphite bridges. Co(H2P02)2.nH20 compounds are suitable hosts lattices for intercalation reactions. Water and pyridine intercalation processes in these matrices have been studied by thermal analysis, variable-temperature X-ray powder diffraction, and spectroscopic techniques. A structural proposal for Co(H2P02)2.1.86(C~H5N)-0.3 1H20 is presented.
Synthesis and crystal structures of a new (2,3-(CH 3) 2C 6H 3NH 3)H 2XO 4 (X=P, As
Materials Research Bulletin, 2004
The aim of encapsulation of 2,3-dimethylanilinium cation in (H 2 XO 4 ) n polymeric anion chains is to build acentric frameworks that are efficient for non-linear optical (NLO) applications. The synthesis and structures of two new inorganic-organic NLO crystals with general formula (2,3-(CH 3 ) 2 C 6 H 3 NH 3 )H 2 XO 4 (X ¼ P, As) are reported. The magnitude of their second harmonic generations (SHG) responses was found to be between the KDP and urea. They crystallize with monoclinic unit-cells and are isotopic. We have determined the structure of phosphoric salt. The following unit-cell parameters were found: a ¼ 8:866ð3Þ Å , b ¼ 5:909ð6Þ Å , c ¼ 10:644ð5Þ Å , b ¼ 112:44ð1Þ , V ¼ 515:5ð5Þ Å 3 and D X ¼ 1:412 g cm À3 . The space group is P2 1 with Z ¼ 2. The structure was refined with R ¼ 0:041 ðR w ¼ 0:057Þ for 1652 reflections with I ! 3sðIÞ. It exhibits infinite ðH 2 PO 4 Þ nÀ n chains. The organic groups (2,3-(CH 3 ) 2 C 6 H 3 NH 3 ) þ are anchored between adjacent polyanions through multiple hydrogen bonds. Chemical preparation, crystal structure, calorimetric and spectroscopic investigation are described. #
Inorganica Chimica Acta, 2002
A series of complexes of the type trans -[Co(III)(bpb)(amine) 2 ]X (X 0/NCS, amine 0/pyrrolidine (prldn) (1), benzylamine (bzlan) (2), and X 0/ClO 4 , amine0/pyrrolidine (prldn) (3), benzylamine (bzlan) (4), piperidine (pprdn) (5), morpholine (mrpln) (6), and bpb 0/N ,N ?-bis(2-pyridinecarboxamide)-1,2-benzene dianion) have been synthesized and characterized by elemental analyses, IR, UV Á/Vis, and 1 H NMR spectroscopy. The crystal and molecular structure of 1 ×/0.5H 2 O was determined by X-ray crystallography. The compound crystallizes in the triclinic space group P/1; a 0/9.4059(8) Å , b 0/11.3047(10) Å , c 0/12.8451(11) Å , a 0/81.984(2)8, b 0/83.761(2)8, g 0/85.456(2)8, V 0/1341.6(2) Å 3 , Z0/2 and final R 1 0/0.039 (wR 2 0/0.0625) for 5723 independent reflections with I /2s (I ) and 368 parameters. The structure consists of chains of complexes linked by moderately strong N Ã/HÁ Á ÁOÄ/C hydrogenbonds zig-zagging along the c lattice translation. The IR, UV Á/Vis, and 1 H NMR spectra of the complexes are also discussed. #
First Principles Calculations on Crystal and Electronic Structure of Co 2 P 4 O 12
Integrated Ferroelectrics, 2014
Crystal and electronic structure of violet-pink Co 2 P 4 O 12 have been investigated using first principles calculations based on density functional theory. Its theoretical X-ray diffraction and X-ray absorption fine structure spectra were calculated and compared with their experimental spectra to verify its monophasic. The calculated spectra are in good agreement with the experimental data giving parameters of a = 11.993 Å, b = 8.328 Å, c = 10.150 Å and β = 118.51 •. Our calculations on band structure and density of states of Co 2 P 4 O 12 showed that its major electronic transition is associated with internal Co-3d. The calculations indicated that Co 2 P 4 O 12 is a half metal ferromagnetic material which disagreed with the experimental knowledge.