@article{fdi:010083291,
  title = {{F}irst-principles modeling of the infrared spectrum of {F}e- and {A}l-bearing lizardite},
  author = {{B}alan, {E}. and {F}ritsch, {E}mmanuel and {R}adtke, {G}. and {P}aulatto, {L}. and {J}uillot, {F}arid and {B}aron, {F}. and {P}etit, {S}.},
  editor = {},
  language = {{ENG}},
  abstract = {{T}he theoretical vibrational properties of a series of {F}e- and {A}l-bearing lizardite models have been determined at the density functional theory level. {E}ach periodic model displays a single cationic impurity substituted at an octahedral or tetrahedral site of a supercell of lizardite ({M}g3{S}i2{O}5({OH})(4)) containing 162 atoms. {T}he isovalent {F}e2+ for {M}g2+ substitution has been considered, as well as the heterovalent substitution of {F}e3+ or {A}l3+ for {M}g2+ or {S}i4+. {C}omparison of the theoretical absorption spectra with previously reported experimental spectra of natural and laboratory-grown lizardite samples allows us to propose an interpretation for most of the observed bands. {A}lthough the identification of specific bands related to octahedral {F}e2+ in {FTIR} spectra is challenging, broad bands at 3584 and 3566 cm(-1) reflect the occurrence of octahedral {A}l3+ and {F}e3+, respectively, in the natural samples. {T}hese broad bands likely overlap with potential contribution related to tetrahedral {A}l3+. {I}t is suggested that the modification of the {H}-bonding pattern related to the incorporation of trivalent ions at tetrahedral sites has an overall broadening effect on the interlayer-{OH} stretching bands of lizardite.},
  keywords = {},
  booktitle = {},
  journal = {{E}uropean {J}ournal of {M}ineralogy},
  volume = {33},
  numero = {5},
  pages = {647--657},
  ISSN = {0935-1221},
  year = {2021},
  DOI = {10.5194/ejm-33-647-2021},
  URL = {https://www.documentation.ird.fr/hor/fdi:010083291},
}