The role of iron in tetrahedrite and tennantite determined by Rietveld refinement of neutron powder diffraction data

Jens Wenzel Andreasen; Emil Makovicky; Bente Lebech; Sven Karup-Møller

doi:10.1007/s00269-008-0239-1

The role of iron in tetrahedrite and tennantite determined by Rietveld refinement of neutron powder diffraction data

Jens Wenzel Andreasen, Emil Makovicky, Bente Lebech, Sven Karup-Møller

Geologi

29 Citationer (Scopus)

Abstract

Rietveld refinement of neutron powder diffraction data on four samples of synthetic, iron-bearing tetrahedrite (Cu12-xFexSb4S13) with x = 0.28, 0.69, 0.91, 2.19 and four samples of synthetic tennantite (Cu12-xFexAs4S13) with x = 0.33, 0.38, 0.86, 1.5 indicate unambiguously that iron is incorporated into tetrahedral M1 (12d) sites and not into triangular M2 (12e) sites in the cubic crystal structure (space group I (4) over bar 3 m). The refinement results also confirm that M2 is a split (24g), flat-pyramidal site situated statistically on both sides of the S1-S1-S2 triangle. In tetrahedrite, this split is about 0.6 angstrom, in tennantite about 0.7 angstrom. Trends in bond lengths and magnitude of the M2 split were evaluated by means of linear regression with Fe concentration as the independent variable.

Originalsprog	Engelsk
Tidsskrift	Physics and Chemistry of Minerals
Vol/bind	35
Udgave nummer	8
Sider (fra-til)	447-454
ISSN	0342-1791
DOI	https://doi.org/10.1007/s00269-008-0239-1
Status	Udgivet - 2008

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title = "The role of iron in tetrahedrite and tennantite determined by Rietveld refinement of neutron powder diffraction data",

abstract = "Rietveld refinement of neutron powder diffraction data on four samples of synthetic, iron-bearing tetrahedrite (Cu12-xFexSb4S13) with x = 0.28, 0.69, 0.91, 2.19 and four samples of synthetic tennantite (Cu12-xFexAs4S13) with x = 0.33, 0.38, 0.86, 1.5 indicate unambiguously that iron is incorporated into tetrahedral M1 (12d) sites and not into triangular M2 (12e) sites in the cubic crystal structure (space group I (4) over bar 3 m). The refinement results also confirm that M2 is a split (24g), flat-pyramidal site situated statistically on both sides of the S1-S1-S2 triangle. In tetrahedrite, this split is about 0.6 angstrom, in tennantite about 0.7 angstrom. Trends in bond lengths and magnitude of the M2 split were evaluated by means of linear regression with Fe concentration as the independent variable.",

keywords = "Faculty of Science, tetrahedrite, tetrahedral iron, neutron diffraction, Rietveld refinement, crystal structure, tennantite",

author = "Andreasen, {Jens Wenzel} and Emil Makovicky and Bente Lebech and Sven Karup-M{\o}ller",

year = "2008",

doi = "10.1007/s00269-008-0239-1",

language = "English",

volume = "35",

pages = "447--454",

journal = "Physics and Chemistry of Minerals",

issn = "0342-1791",

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TY - JOUR

T1 - The role of iron in tetrahedrite and tennantite determined by Rietveld refinement of neutron powder diffraction data

AU - Andreasen, Jens Wenzel

AU - Makovicky, Emil

AU - Lebech, Bente

AU - Karup-Møller, Sven

PY - 2008

Y1 - 2008

N2 - Rietveld refinement of neutron powder diffraction data on four samples of synthetic, iron-bearing tetrahedrite (Cu12-xFexSb4S13) with x = 0.28, 0.69, 0.91, 2.19 and four samples of synthetic tennantite (Cu12-xFexAs4S13) with x = 0.33, 0.38, 0.86, 1.5 indicate unambiguously that iron is incorporated into tetrahedral M1 (12d) sites and not into triangular M2 (12e) sites in the cubic crystal structure (space group I (4) over bar 3 m). The refinement results also confirm that M2 is a split (24g), flat-pyramidal site situated statistically on both sides of the S1-S1-S2 triangle. In tetrahedrite, this split is about 0.6 angstrom, in tennantite about 0.7 angstrom. Trends in bond lengths and magnitude of the M2 split were evaluated by means of linear regression with Fe concentration as the independent variable.

AB - Rietveld refinement of neutron powder diffraction data on four samples of synthetic, iron-bearing tetrahedrite (Cu12-xFexSb4S13) with x = 0.28, 0.69, 0.91, 2.19 and four samples of synthetic tennantite (Cu12-xFexAs4S13) with x = 0.33, 0.38, 0.86, 1.5 indicate unambiguously that iron is incorporated into tetrahedral M1 (12d) sites and not into triangular M2 (12e) sites in the cubic crystal structure (space group I (4) over bar 3 m). The refinement results also confirm that M2 is a split (24g), flat-pyramidal site situated statistically on both sides of the S1-S1-S2 triangle. In tetrahedrite, this split is about 0.6 angstrom, in tennantite about 0.7 angstrom. Trends in bond lengths and magnitude of the M2 split were evaluated by means of linear regression with Fe concentration as the independent variable.

KW - Faculty of Science

KW - tetrahedrite

KW - tetrahedral iron

KW - neutron diffraction

KW - Rietveld refinement

KW - crystal structure

KW - tennantite

U2 - 10.1007/s00269-008-0239-1

DO - 10.1007/s00269-008-0239-1

M3 - Journal article

SN - 0342-1791

VL - 35

SP - 447

EP - 454

JO - Physics and Chemistry of Minerals

JF - Physics and Chemistry of Minerals

IS - 8

ER -

The role of iron in tetrahedrite and tennantite determined by Rietveld refinement of neutron powder diffraction data

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