title: Crystal structure of anhydrous tripotassium citrate from laboratory X-ray powder diffraction data and DFT comparison.
abstract: The crystal structure of anhydrous tripotassium citrate, [K3(C6H5O7)] n , has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The three unique potassium cations are 6-, 8-, and 6-coordinate (all irregular). The [KO n ] coordination polyhedra share edges and corners to form a three-dimensional framework, with channels running parallel to the c axis. The only hydrogen bond is an intra-molecular one involving the hy-droxy group and the central carboxyl-ate group, with graph-set motif S(5).
authors.affiliation: Atlantic International University, Honolulu, HI, USA.
authors.forename: Alagappa
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; potassium salt; powder diffraction