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Title: Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison

Abstract

The crystal structure of pentasodium hydrogen dicitrate, Na 5H(C 6H 5O 7) 2, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O—H...O hydrogen bonds, with O...O distances of 2.419 and 2.409 Å. Four octahedrally coordinated Na +ions share edges to form open layers parallel to theabplane. A fifth Na +ion in trigonal–bipyramidal coordination shares faces with NaO 6octahedra on both sides of these layers.

Authors:
ORCiD logo;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
USDOE
OSTI Identifier:
1343139
Resource Type:
Journal Article
Resource Relation:
Journal Name: Acta Crystallographica. Section E, Crystallographic Communications; Journal Volume: 73; Journal Issue: 2
Country of Publication:
United States
Language:
ENGLISH
Subject:
36 MATERIALS SCIENCE

Citation Formats

Rammohan, Alagappa, and Kaduk, James A. Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison. United States: N. p., 2017. Web. doi:10.1107/S2056989017001256.
Rammohan, Alagappa, & Kaduk, James A. Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison. United States. doi:10.1107/S2056989017001256.
Rammohan, Alagappa, and Kaduk, James A. Fri . "Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison". United States. doi:10.1107/S2056989017001256.
@article{osti_1343139,
title = {Crystal structure of pentasodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison},
author = {Rammohan, Alagappa and Kaduk, James A.},
abstractNote = {The crystal structure of pentasodium hydrogen dicitrate, Na5H(C6H5O7)2, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Each of the two independent citrate anions is joined into a dimer by very strong centrosymmetric O—H...O hydrogen bonds, with O...O distances of 2.419 and 2.409 Å. Four octahedrally coordinated Na+ions share edges to form open layers parallel to theabplane. A fifth Na+ion in trigonal–bipyramidal coordination shares faces with NaO6octahedra on both sides of these layers.},
doi = {10.1107/S2056989017001256},
journal = {Acta Crystallographica. Section E, Crystallographic Communications},
number = 2,
volume = 73,
place = {United States},
year = {Fri Jan 27 00:00:00 EST 2017},
month = {Fri Jan 27 00:00:00 EST 2017}
}