The crystal structure of sodium pyrophosphate decahydrate, Na4P2O7.10H2O

MacArthur, Donald M.; Beevers, C. A.

doi:10.1107/s0365110x57001383

Cited by 45 publications

(14 citation statements)

References 3 publications

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“…MacArthur & Beevers, 1957;magnesium pyrophosphate, Calvo, 1965;and calcium pyrophosphate, Webb, 1966) are in general agreement with the above values. The central P-O-P bond angle in TPP, however, is much larger, approximately 135 ° , and the central P-O bond length is also large at 1.59 A.…”

Section: A C 25b -10supporting

confidence: 77%

The crystal structure of thiamine pyrophosphate

Carlisle¹,

Cook²

1969

Acta Crystallogr Sect B

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1359 radii (vanadium, 0.74 A) total about 0.10/k more than those for the Fe-O separation yet the observed mean value for the V-O separation is 1.981 A. This value suggests that the V-O bond is more covalent than the corresponding Fe-O bond. (Values for V-O separation in vanadyl(IV) bisacetylacetonate and bisbenzoylacetonate have been determined to be near 1.97 A by Pfluger (1968); no other trivalent V-O separations are known to the authors.)For two of the three chelate rings, the vanadium ion in the ~ form lies in the least-squares plane formed by the five atoms of the 2,4-pentanedione ring. Only the ring atoms are included in calculation of the leastsquares plane because steric effects from crystal packing appear systematically to affect methyl groups in isomorphous sets of 2,4-pentanedione compounds (Morosin, 1967). A comparison of the corresponding values found in Fe(Acac)3 and c~-V(Acac)3 is given in Table 5. In both of these, it is clear that the metal ion lies off the least-squares plane in only one of the rings. For fl-V(Acac)3 the metal ion lies off the plane for all three chelate rings. Since the structures of the Ga, In or Sc analogs have not been reported, one is not able to invoke packing effects for the fl form. Fig. 3 illustrates the anisotropic thermal parameters for the two forms of V(Acac)3. In general the root mean square amplitudes are greater along directions perpendicular to the planes formed by the chelate rings than along chemical bonds. However, short contact separations between C(3x) and C(3x) on different molecules in c¢-V(Acac)3 and between C(2x) and C(12) as well as between C(2x) and C(3x) on different molecules in fl-V(Acac)3 account for part of the departures from the expected directions of the thermal ellipsoids. An X-ray crystal structure analysis of triclinic thiamine pyrophosphate is reported. The space group is Pi with a= 13-42, b= 12-24, c= 15-57/~, ~=56°20 ', fl=95°46 ', y=90°25' and with two molecules in the asymmetric unit. The structure and molecular conformation differ from those of monoclinic thiamine pyrophosphate hydrochloride. The parameters of both the thiamine and pyrophosphate portions of the molecule are in general agreement with parameters of related crystal structures. The structure possesses layer-type characteristics and there is some evidence for end-to-end hydrogen bonding of the pyrophosphate groups, the oxygen atoms of which are in the staggered conformation.The structure was solved by use of the three-dimensional Patterson function and successive partial Fourier syntheses of electron density, and refined to an R value of 27.9% on 4920 non-zero observed reflexions.

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Section: A C 25b -10supporting

confidence: 77%

The crystal structure of thiamine pyrophosphate

Carlisle¹,

Cook²

1969

Acta Crystallogr Sect B

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“…20, 21 On this basis and on the basis of previous extended X-ray absorption fine structure (EXAFS) results on phosphate glasses, 22 the short PsO distance has been associated with NBOs and the long Ps O distance with BOs. It is seen in Table 2 that the sum of the numbers of coordinating BOs and NBOs is close to 4.0 in all the compositions.…”

Section: Resultsmentioning

confidence: 94%

The Molecular Dynamics Study of Lithium Ion Conduction in Phosphate Glasses and the Role of Non-Bridging Oxygen

et al. 1999

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Molecular dynamics (MD) simulation of lithium phosphate (Li 2 O-P 2 O 5 ) glasses with varying Li 2 O content has been carried out. Two different PsO distances corresponding to phosphorus coordination with bridging oxygen (BO) and non-bridging oxygen (NBO) were identified in the simulated glasses. NBO-BO interconversion or bond switching was noted, which results in a dynamic equilibration of the tetrahedral phosphate units (P n , n ) 1,3 indicates the number of bridging oxygen atoms in the coordination of phosphorus). The NBO-BO bond switching is mildly activated with an effective activation barrier of 0.03-0.05 eV. Lithium ion jumps do not appear to be strongly coupled to bond switching. But the number of Li + ions coordinated to an optimum number of NBOs and the number of Li + ions jumping out of their sites appear to be correlated. Detailed analysis was made of the dynamics of P n species and new insights have been obtained regarding ion migration in network-modified phosphate glasses.

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“…Parmi les pyrophosphates alcalins, les seuls compos6s de structures cristallines connues sont le pyrophosphate t6trasodique d6cahydrat6 Na4P207.10H20 (MacArthur & Beevers, 1957;Cruickshank, 1964;McDonald & Cruickshank, 1967) et le dihydrog6no-pyrophosphate disodique hexahydrat6 Na2HzP207.6H20 (Collin & Willis, 1971); en ce qui concerne les sels de potassium, aucune investigation de structure n'apparait dans la litt6rature. Cette 6tude s'inscrit dans le cadre d'une 6tude cristallochimique d'un groupe de pyrophosphates de potassium du type KxHa-xP207.yH20.…”

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