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Table 1 Main structural parameters extracted from analysis of high energy X-ray scattering data, in the PDF and Bragg-rod approaches

From: Cryptomelane formation from nanocrystalline vernadite precursor: a high energy X-ray scattering and transmission electron microscopy perspective on reaction mechanisms

Sample

TCMn (per layer octahedron)

b (Ã…)a

c (Ã…)

From PDF

From Bragg-rod

From PDF

From Bragg-rod

From PDF 

MndBi3_10y

0.28(1)

n.d.

2.854(1)

n.d.

7.13(1)

MndBi4_10y

0.19(2)

n.d.

2.853(4)

n.d.

7.15(3)

MndBi8_10y

0.12(2)

0.13 (1)

2.868(4)

2.855

7.16(3)

MndBi10_10y

0.09(2)

0.11 (1)

2.869(4)

2.855

7.18(3)

  1. Anisotropic Debye–Waller factors, as well as other fit parameters, determined from PDF analysis, are available in Additional file 1: Data S1. Uncertainties on results from PDF simulation is indicated under brackets, and represents the uncertainty on the value of the last digit
  2. a a was constrained to be equal to √3 b