title: Crystal structure of penta-sodium hydrogen dicitrate from synchrotron X-ray powder diffraction data and DFT comparison.
abstract: The crystal structure of penta-sodium 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 octa-hedrally 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.
authors.affiliation: Atlantic International University, Honolulu HI, USA.
authors.forename: Alagappa
authors.identifier: https://orcid.org/0000-0001-8113-2539
authors.initials: A
authors.lastname: Rammohan
authors.affiliation: Illinois Institute of Technology, Chicago IL, USA.
authors.forename: James A
authors.initials: JA
authors.lastname: Kaduk
keywords: citrate; crystal structure; density functional theory; powder diffraction; sodium