title: Solvation structure of Li+ in concentrated LiPF6-propylene carbonate solutions.
abstract: Time-of-flight neutron diffraction measurements were carried out for 6Li/7Li isotopically substituted 10 mol % LiPF6-propylene carbonate-d6 (PC-d6) solutions, in order to obtain structural information on the first solvation shell of Li+. Structural parameters concerning the nearest neighbor Li+...PC and Li+...PF6- interactions were determined through least-squares fitting analysis of the observed difference function, DeltaLi(Q). It has been revealed that the first solvation shell of Li+ consists in average of 4.5(1) PC molecules with an intermolecular Li+...O(PC) distance of 2.04(1) A. The angle Li+...O=C bond angle has been determined to be 138(2) degrees.
authors.forename: Yasuo
authors.initials: Y
authors.lastname: Kameda
authors.forename: Yasuhiro
authors.initials: Y
authors.lastname: Umebayashi
authors.forename: Munetaka
authors.initials: M
authors.lastname: Takeuchi
authors.forename: Mohanmmad Abdul
authors.initials: MA
authors.lastname: Wahab
authors.forename: Shuhei
authors.initials: S
authors.lastname: Fukuda
authors.forename: Shin-ichi
authors.initials: S
authors.lastname: Ishiguro
authors.forename: Motoya
authors.initials: M
authors.lastname: Sasaki
authors.forename: Yuko
authors.initials: Y
authors.lastname: Amo
authors.forename: Takeshi
authors.initials: T
authors.lastname: Usuki