The crystal structure of Na 3 HP 2 O 7 ⋅ H 2 O from X-ray powder diffraction data

The crystal structure of Na 3 HP 2 O 7 ⋅ H 2 O from X-ray powder diffraction data Abstract The crystal structure of Na 3 HP 2 O 7 ⋅ H 2 O has been determined from X-ray powder diffraction data. The structure is monoclinic, space group P 2 1 / n (No. 14), with unit cell dimensions a = 10.4242(1) Å, b = 6.8707(1) Å, c = 10.0837(1) Å, β = 99.2258(7)°, V = 712.87(2) Å 3 , Z = 4, D m = 2.43 g/cm 3 and D x = 2.41 g/cm 3 . The structure has been solved by direct methods using EXPO program and refined by FULLPROF package. The final R Bragg value was 7.6%. Positions of hydrogen atoms were not defined. There are three sodium cations in the asymmetric unit. Two of them are five-coordinated and one cation has sixfold oxygen coordination. Each HP 2 O 7 3– anion is hydrogen bonded to its two adjacent neighbours forming infinite chains parallel to the b axis. Water molecules are located in infinite channels extended along the b direction. The oxygen atom of the water molecule is connected with two sodium cations and hydrogen bonded with one oxygen atom of diphosphate group. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Zeitschrift für Kristallographie - Crystalline Materials de Gruyter

The crystal structure of Na 3 HP 2 O 7 ⋅ H 2 O from X-ray powder diffraction data

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Publisher
de Gruyter
Copyright
Copyright © 2002 by the
ISSN
2194-4946
eISSN
2196-7105
DOI
10.1524/zkri.217.2.73.20625
Publisher site
See Article on Publisher Site

Abstract

Abstract The crystal structure of Na 3 HP 2 O 7 ⋅ H 2 O has been determined from X-ray powder diffraction data. The structure is monoclinic, space group P 2 1 / n (No. 14), with unit cell dimensions a = 10.4242(1) Å, b = 6.8707(1) Å, c = 10.0837(1) Å, β = 99.2258(7)°, V = 712.87(2) Å 3 , Z = 4, D m = 2.43 g/cm 3 and D x = 2.41 g/cm 3 . The structure has been solved by direct methods using EXPO program and refined by FULLPROF package. The final R Bragg value was 7.6%. Positions of hydrogen atoms were not defined. There are three sodium cations in the asymmetric unit. Two of them are five-coordinated and one cation has sixfold oxygen coordination. Each HP 2 O 7 3– anion is hydrogen bonded to its two adjacent neighbours forming infinite chains parallel to the b axis. Water molecules are located in infinite channels extended along the b direction. The oxygen atom of the water molecule is connected with two sodium cations and hydrogen bonded with one oxygen atom of diphosphate group.

Journal

Zeitschrift für Kristallographie - Crystalline Materialsde Gruyter

Published: Feb 1, 2002

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