On the structure of lithium peroxide, Li₂O₂

The two published lithium peroxide structures, both ascribed to the hexagonal space group, were subjected to reinterpretation, and another more symmetric structure, now belonging to the P6₃/mmc space group, was found. Detailed density-functional quantum mechanical calculations and crystal structure optimizations were carried out on both structures and the energetic arguments obtained therewith helped to rule out one of them.

Computing details

Figures

Fig. 1.

(1)

Crystal data

Li2O2	c = 7.7258 Å
Mr = ?	V = 67.79 Å^3
Hexagonal, P63/mmc	Z = 2
Hall symbol: -p 6c 2c	? radiation, λ = ? Å
a = 3.1830 Å	× × mm

Data collection

h = ?→?	l = ?→?
k = ?→?

Refinement

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Biso*/Beq
Li1	0	0	0
Li2	0.3333	−0.3333	0.25
O1	0.3333	−0.3333	−0.1497