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Title: Reply to Comment on ‘Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles

Abstract

In the comments made by Manceau1 on the study by Sassi and Rosso,2 some concerns were raised regarding the potential for the structure theoretically found and identified as ferrihydrite (Michel model3 ) to be hydromaghemite. Here, we address these concerns by showing that the structure theoretically generated cannot be unambiguously compared to hydromaghemite. Many of the concerns raised are, in fact, oblique to the given study. Notwithstanding, we reiterate clearly stated methodological details and caveats regarding the theoretical structural search performed, which disallow for the hydromaghemite prospect to manifest. We furthermore highlight the scholarly importance of examining experimental X-ray diffraction (XRD) and pair distribution function (PDF) of synthesized ferrihydrite samples from a variety of independent sources, as embodied in a broader set of relevant literature.

Authors:
 [1]; ORCiD logo [1]
  1. BATTELLE (PACIFIC NW LAB)
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1567728
Report Number(s):
PNNL-SA-147743
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
ACS Earth and Space Chemistry
Additional Journal Information:
Journal Volume: 3; Journal Issue: 8
Country of Publication:
United States
Language:
English

Citation Formats

Sassi, Michel JPC, and Rosso, Kevin M. Reply to Comment on ‘Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles. United States: N. p., 2019. Web. doi:10.1021/acsearthspacechem.9b00160.
Sassi, Michel JPC, & Rosso, Kevin M. Reply to Comment on ‘Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles. United States. doi:10.1021/acsearthspacechem.9b00160.
Sassi, Michel JPC, and Rosso, Kevin M. Fri . "Reply to Comment on ‘Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles". United States. doi:10.1021/acsearthspacechem.9b00160.
@article{osti_1567728,
title = {Reply to Comment on ‘Roles of Hydration and Magnetism on the Structure of Ferrihydrite from First Principles},
author = {Sassi, Michel JPC and Rosso, Kevin M.},
abstractNote = {In the comments made by Manceau1 on the study by Sassi and Rosso,2 some concerns were raised regarding the potential for the structure theoretically found and identified as ferrihydrite (Michel model3 ) to be hydromaghemite. Here, we address these concerns by showing that the structure theoretically generated cannot be unambiguously compared to hydromaghemite. Many of the concerns raised are, in fact, oblique to the given study. Notwithstanding, we reiterate clearly stated methodological details and caveats regarding the theoretical structural search performed, which disallow for the hydromaghemite prospect to manifest. We furthermore highlight the scholarly importance of examining experimental X-ray diffraction (XRD) and pair distribution function (PDF) of synthesized ferrihydrite samples from a variety of independent sources, as embodied in a broader set of relevant literature.},
doi = {10.1021/acsearthspacechem.9b00160},
journal = {ACS Earth and Space Chemistry},
number = 8,
volume = 3,
place = {United States},
year = {2019},
month = {6}
}