Table 1 Optimized and experimental unit cell parameters (Å) and volumes (Å3) for lizardite, Mg3(Si2O5)(OH)4, with different functionals.

From: Mechanical Properties of Chemically Modified Clay

Functional

a = b

c

vol (Å3)

Expa

5.332

7.233

178.086

PBEsolb

5.320

7.223

177.06

PBEsol

5.324

7.239

177.716

PBE

5.373

7.441

186.068

PBE-D2

5.324

7.243

177.826

LDA

5.244

7.052

167.934

  1. The calculated and experimental angles are α, \(\beta =90^\circ \) and \(\gamma =120^\circ \) for all functionals.
  2. aX-ray measurements2. bCalculated with DFT by Tunega et al.30.
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