Al, Fe substitution in the MgSiO3 perovskite structure: A single-crystal X-ray diffraction study

Carine B. Vanpeteghem; R. J. Angel; N. L. Ross; S. D. Jacobsen; D. P. Dobson; K. D. Litasov; E. Ohtani

doi:10.1016/j.pepi.2005.10.003

Al, Fe substitution in the MgSiO₃ perovskite structure: A single-crystal X-ray diffraction study

Carine B. Vanpeteghem, R. J. Angel, N. L. Ross, S. D. Jacobsen, D. P. Dobson, K. D. Litasov, E. Ohtani

SCI - Earth Science

Research output: Contribution to journal › Article › peer-review

57 Citations (Scopus)

Abstract

We have determined by single-crystal X-ray diffraction the crystal structure of three Fe-Al-MgSiO₃ perovksite samples containing up to 9.5 wt% of Al₂O₃ and 19 wt% of FeO. We find that there is no evidence for Fe (Fe³⁺ or Fe²⁺) on the octahedral site. Therefore, we deduce that the two dominant substitution mechanisms for the combined substitution of Al and Fe into the perovskite structure are: (i) Mg_A²⁺ + Si_B⁴⁺ ⇔ Fe_A³⁺ + Al_B³⁺, where the excess of Fe is accommodated by (ii) Mg_A²⁺ ⇔ Fe_A²⁺. This is in agreement with all past theoretical and experimental work and solves the long-debated issue of Fe³⁺ occupancy in the perovskite structure.

Original language	English
Pages (from-to)	96-103
Number of pages	8
Journal	Physics of the Earth and Planetary Interiors
Volume	155
Issue number	1-2
DOIs	https://doi.org/10.1016/j.pepi.2005.10.003
Publication status	Published - 2006 Apr 14

Keywords

Cation partitioning
Single-crystal
Site occupancy
X-ray diffraction

ASJC Scopus subject areas

Astronomy and Astrophysics
Geophysics
Physics and Astronomy (miscellaneous)
Space and Planetary Science

Access to Document

10.1016/j.pepi.2005.10.003

Cite this

@article{258e3510fb3447daa99474a88ca5b803,

title = "Al, Fe substitution in the MgSiO3 perovskite structure: A single-crystal X-ray diffraction study",

abstract = "We have determined by single-crystal X-ray diffraction the crystal structure of three Fe-Al-MgSiO3 perovksite samples containing up to 9.5 wt% of Al2O3 and 19 wt% of FeO. We find that there is no evidence for Fe (Fe3+ or Fe2+) on the octahedral site. Therefore, we deduce that the two dominant substitution mechanisms for the combined substitution of Al and Fe into the perovskite structure are: (i) MgA2+ + SiB4+ ⇔ FeA3+ + AlB3+, where the excess of Fe is accommodated by (ii) MgA2+ ⇔ FeA2+. This is in agreement with all past theoretical and experimental work and solves the long-debated issue of Fe3+ occupancy in the perovskite structure.",

keywords = "Cation partitioning, Single-crystal, Site occupancy, X-ray diffraction",

author = "Vanpeteghem, {Carine B.} and Angel, {R. J.} and Ross, {N. L.} and Jacobsen, {S. D.} and Dobson, {D. P.} and Litasov, {K. D.} and E. Ohtani",

note = "Funding Information: This work is supported by NSF-EAR 0105864 and EAR 0408460 awarded to Nancy L. Ross and Ross J. Angel and NSF-CHE 0131128 to Carla Slebodnick. C.B. Vanpeteghem acknowledges financial support from the Advance VT-SPE 0244916 Fellowship. Steve Jacobsen is supported by NSF-EAR-0440112 and by a Carnegie Fellowship. This work is also supported by the Grant-in-aid of Scientific Research of Priority Area (no. 16075202) from Monbusho to Eiji Ohtani.",

year = "2006",

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doi = "10.1016/j.pepi.2005.10.003",

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journal = "Physics of the Earth and Planetary Interiors",

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T1 - Al, Fe substitution in the MgSiO3 perovskite structure

T2 - A single-crystal X-ray diffraction study

AU - Vanpeteghem, Carine B.

AU - Angel, R. J.

AU - Ross, N. L.

AU - Jacobsen, S. D.

AU - Dobson, D. P.

AU - Litasov, K. D.

AU - Ohtani, E.

N1 - Funding Information: This work is supported by NSF-EAR 0105864 and EAR 0408460 awarded to Nancy L. Ross and Ross J. Angel and NSF-CHE 0131128 to Carla Slebodnick. C.B. Vanpeteghem acknowledges financial support from the Advance VT-SPE 0244916 Fellowship. Steve Jacobsen is supported by NSF-EAR-0440112 and by a Carnegie Fellowship. This work is also supported by the Grant-in-aid of Scientific Research of Priority Area (no. 16075202) from Monbusho to Eiji Ohtani.

PY - 2006/4/14

Y1 - 2006/4/14

N2 - We have determined by single-crystal X-ray diffraction the crystal structure of three Fe-Al-MgSiO3 perovksite samples containing up to 9.5 wt% of Al2O3 and 19 wt% of FeO. We find that there is no evidence for Fe (Fe3+ or Fe2+) on the octahedral site. Therefore, we deduce that the two dominant substitution mechanisms for the combined substitution of Al and Fe into the perovskite structure are: (i) MgA2+ + SiB4+ ⇔ FeA3+ + AlB3+, where the excess of Fe is accommodated by (ii) MgA2+ ⇔ FeA2+. This is in agreement with all past theoretical and experimental work and solves the long-debated issue of Fe3+ occupancy in the perovskite structure.

AB - We have determined by single-crystal X-ray diffraction the crystal structure of three Fe-Al-MgSiO3 perovksite samples containing up to 9.5 wt% of Al2O3 and 19 wt% of FeO. We find that there is no evidence for Fe (Fe3+ or Fe2+) on the octahedral site. Therefore, we deduce that the two dominant substitution mechanisms for the combined substitution of Al and Fe into the perovskite structure are: (i) MgA2+ + SiB4+ ⇔ FeA3+ + AlB3+, where the excess of Fe is accommodated by (ii) MgA2+ ⇔ FeA2+. This is in agreement with all past theoretical and experimental work and solves the long-debated issue of Fe3+ occupancy in the perovskite structure.

KW - Cation partitioning

KW - Single-crystal

KW - Site occupancy

KW - X-ray diffraction

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