title: Crystal structure of caesium di-hydrogen citrate from laboratory X-ray powder diffraction data and DFT comparison.
abstract: The crystal structure of caesium di-hydrogen citrate, Cs+·H2C6H5O7-, has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The coordination polyhedra of the nine-coordinate Cs+cations share edges to form chains along thea-axis. These chains are linked by corners along thec-axis. The un-ionized carb-oxy-lic acid groups form two different types of hydrogen bonds; one forms a helical chain along thec-axis, and the other is discrete. The hy-droxy group participates in both intra- and inter-molecular hydrogen bonds.
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: caesium; citrate; crystal structure; density functional theory; powder diffraction