Structure du tetrathiophosphate de lithium

Abstract

Li3PS 4 crystallizes in the orthorhombic system, space group Prima, with a = 13.066 (3), b = 8.015 (2), c = 6.101 (2)A, V=639/ka, z=4, dm = 1.85, dx= 1.87Mg m -3. With Mo Kt~ radiation (2 = 0.71069 ,~,/t = 1.5 mm-~), the structure was refined to R = 0.046 with 255 independent reflexions (0 < 30 °). Tetrahedral PSIanions (mean P-S length 2.050 ]~) are centered on mirror planes; three kinds of Li + ions are revealed in the asymmetric unit: Li(1) in a fully filled site (tetrahedral coordination: Li...S ~_ 2.46/~); and Li(2) and Li(3) with occupancy factors of 0.7 and 0.3 0567-7408/82/071887-04501.00 respectively, so that diffusion of Li + through Li(2)-Li(3)--Li(2) tunnels with a 2.52]k jump between vicinal sites could be expected.

Li9Nd2[PS4]5: A new lithium lanthanoid(III) thiophosphate(V)

“…Additional to the elongated octahedron about (Li1) + , a tetrahedron (ECoN Li2 = 3.99) emerges for (Li2) + , a trigonal bipyramid (ECoN Li3 = 4.32) for (Li3) + and a bicapped bisphenoidal tetrahedron (ECoN Li4 = 4.08 with ␦-ECoN S4 = 0.08 and ␦-ECoN S2 = 0.07) for (Li4) + , all more or less distorted (see Fig. 5), however, but not unusual for lithium cations [19,20]. A little bit more uncommon is the situation for the (Li5) + cations, which have to be split into two positions called Li5a (ECoN = 4.58) and Li5b (ECoN = 4.31) in the following.…”

“…5). That it is necessary to count these two (S3) 2− anions to the coordination environment of (Li1) + is revealed by effective coordination number (according to Hoppe: ECoN [18]) calculations (ECoN Li1 = 4.15 with ␦-ECoN S3 = 0.04, 2×) even if "normal" lithium-to-sulfur distances are found between 241 and 259 pm in Li 3 [PS 4 ] [19] for instance. Utilizing the ECoN concept results in meanigful coordination numbers (C.N.)…”

Computational Study of Li Ion Electrolytes Composed of Li3AsS4Alloyed with Li4GeS4

“…12,26,[39][40][41][42] As mentioned in the introduction, Li 3 PS 4 is known to have the low temperature structure, γ-Li 3 PS 4 , characterized by the space group Pmn2 1 (No. 31).…”

Structural studies on xLi2S–(1−x)P2S5 glasses by X-ray diffraction and molecular dynamics simulation

“…In the other three structures, where a direct P-P bond is observed, the oxidation state of P is less than 5. In crystalline Li, P, S systems, structures of Li 4 P 2 S 6 and Li 3 PS 4 [13,14] have been reported. In cLi 3 PS 4 (0.75Li 2 S-0.25P 2 S 5 ), tetrahedral PS 4 units occur connected by S-Li-S linkages.…”