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32 N.A.W. Holzwarth / Physics Procedia 57 (2014) 29 – 37 b c a Key Li O P β-Li3PO4 (Pmn21 # 31) γ-Li3PO4 (Pnma #62) Fig. 1. Ball and stick diagrams for the structures of β-Li3PO4 and γ-Li3PO4, each with the indicated space group name and number as listed in the International Table of Crystallography.Hahn (2002) The orthorhombic unit cells and the corresponding lattice parameters a, b, and c are also indicated. The key shown at the left indicates the ball conventions. γ-Li3 PO4 β-Li3 PO4 Exp. I (RT) Exp. II (RT) Exp. III (NT) LDA (PAW) LDA (USPP) GGA (USPP) Exp. IV (NT) LDA (PAW) LDA (USPP) GGA (USPP) 200 400 600 800 1000 ν (cm-1) Fig. 2. Comparison of experimental and calculated Raman spectra for γ-Li3PO4 (left) and β-Li3PO4 (right). The experimental measurements were performed at room temperature (RT) and at liquid nitrogen temperature (NT). Exp. I was taken from Ref. [Mavrin et al. (2003)] and Exp. II and III were taken from Ref. [Harbach and Fischer (1974)], and Exp. IV was taken from Ref. [Popovic ́ et al. (2003)]. These are compared with calculated results using PAW and USPP formalisms and LDA and GGA exchange-correlation functionals. (2011); Du and Holzwarth (2010a,b); Lepley and Holzwarth (2011, 2012); Senevirathne et al. (2013); Lepley et al. (2013)). 3. Some results for solid electrolytes based on lithium phosphates and thiophosphates In the course of a systematic study of the family of crystalline compounds of LixPOyNz compounds, the possibility of substituting N for O in natural LiPO3 was studied computationally.Du and Holzwarth (2010b) Starting from the P2/c structure of natural LiPO3, the 20 bridging oxygens were replaced by nitrogens and 20 additional Li atoms were 200 400 600 800 1000 ν (cm-1) a c bPDF Image | First Principles Modeling of Electrolyte Materials in All-Solid-State Batteries
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