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γ-MoO3 nanobelts prepared by hydrothermal synthesis were studied by synchrotron radiation powder diffraction, scanning electron microscopy, transmission electron microscopy and selected area electron diffraction. Their nm dimensions, in particular in two crystallographic directions, have a profound influence on electrochemical properties during cycling as the cathode material in lithium-ion batteries (LIBs). The diffraction analysis shows clearly that the crystal structure for the γ-MoO3 nanobelts differs significantly from that of bulk α-MoO3. The observed powder diffraction pattern, with asymmetric peaks, extremely broad peaks, as well as additional or absent diffraction peaks, is fully described by means of a model based on stacking disorder of MoO3 slabs.

Supporting information


Crystallographic Information File (CIF)
Contains datablocks global, I


Structure factor file (CIF format)
Contains datablock I


Rietveld powder data file (CIF format)
Contains datablock I

CCDC reference: 1444281

Computing details top

(I) top
Crystal data top
MoO3c = 13.85331 (19) Å
Mr = 143.9V = 202.83 (1) Å3
Orthorhombic, PmcnZ = 4
Hall symbol: -P -2xa;-2ybc;-2zabcF(000) = 264
a = 3.69610 (4) ÅDx = 4.714 Mg m3
b = 3.96122 (5) ÅT = 293 K
Data collection top
2θmin = 1°, 2θmax = 37.495°, 2θstep = 0.005°
Refinement top
Rp = 0.2260 restraints
Rwp = 0.2843 constraints
Rexp = 0.283Weighting scheme based on measured s.u.'s
R(F) = 0.067(Δ/σ)max = 0.128
7300 data pointsBackground function: 5 Legendre polynoms
Profile function: Pseudo-VoigtPreferred orientation correction: none
27 parameters
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
O10.250.542 (2)0.0875 (7)0.0036 (16)*
Mo10.250.0814 (3)0.10140 (9)0.0069 (3)*
O20.250.042 (3)0.2216 (7)0.0036 (16)*
O30.250.497 (2)0.4312 (7)0.0036 (16)*
Atomic displacement parameters (Å2) top
Bond lengths (Å) top
Mo1—O1i2.144 (9)Mo1—O3ii2.379 (9)
Mo1—O11.835 (9)Mo1—O3iii1.931 (3)
Mo1—O21.673 (10)Mo1—O3iv1.931 (3)
Symmetry codes: (i) x, y1, z; (ii) x+1/2, y+1/2, z1/2; (iii) x, y1/2, z+1/2; (iv) x+1, y1/2, z+1/2.

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