Inorganic Solid Phases

(Ca_2.98Mn_0.02)(Al_0.84Fe_1.16)(Si_2.93Al_0.07)O₁₂ (Ca_2.98Mn_0.02Fe_1.16Al_0.91Si_2.93O₁₂) Crystal Structure

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General Information

Phase Label(s): Ca_2.98Mn_0.02Fe_1.16Al_0.91Si_2.93O₁₂
Structure Class(es): garnet family
Classification by Properties: –
Mineral Name(s): andradite
Pearson Symbol: cI160
Space Group: 230
Phase Prototype: Ca₃Al₂[SiO₄]₃
Measurement Detail(s): automatic diffractometer; 15 (determination of cell parameters), automatic diffractometer; Syntex P2₁ (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 297 K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): silicate
Interpretation Detail(s): complete structure determined, least-squares refinement; 1284 reflections, R = 0.035
Sample Detail(s): andradite sample from Japan, Iwate Prefecture, Kamaishi mine, electron microprobe analysis; (Ca_2.98Mn_0.02)(Al_0.84Fe_1.16)(Si_2.93Al_0.07)O₁₂, single crystal (determination of cell parameters), single crystal, 0.05×0.06×0.12 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: Ca_2.98Mn_0.02Fe_1.16Al_0.91Si_2.93O₁₂
Alphabetic Formula: Al_0.91Ca_2.98Fe_1.16Mn_0.02O₁₂Si_2.93
Published Formula: (Ca_2.98Mn_0.02)(Al_0.84Fe_1.16)(Si_2.93Al_0.07)O₁₂
Refined Formula: Al_0.84Ca₃Fe_1.16O₁₂Si₃
Wyckoff Sequence: 70,h⁸edcba
Z Formula Units: 16
Density: ρ = 3.76 Mg·m⁻³

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Crystallographic Data

Cell Parameters

	Published Data	Standardized Data
	Published Data	Unit Cell	Niggli-Reduced Cell
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a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation	Co-ord. No.	Atomic Env.
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Published

Site	Element	Wyckoff Symbol	Symmetry	X	Y	Z	Occupation
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Displacement Parameters

Isotropic

Site	Published B [nm²]	Type	Computed B_eq [nm²]
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Experimental Details

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Reference

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3D Interactive Structure

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About this content

Database name

PAULING FILE Multinaries Edition – 2012

Dataset ID

sd_1002332

Copyright

©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

Chief Editor

Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

villars.mpds@bluewin.ch

Credits

SpringerMaterials Release 2016.

Project Coordinator: Shuichi Iwata

Section-Editor: Karin Cenzual (Crystal Structures)

Cite this content

Pierre Villars (Chief Editor), PAULING FILE in: Inorganic Solid Phases, SpringerMaterials (online database), Springer, Heidelberg (ed.) SpringerMaterials (Ca2.98Mn0.02)(Al0.84Fe1.16)(Si2.93Al0.07)O12 (Ca2.98Mn0.02Fe1.16Al0.91Si2.93O12) Crystal Structure sd_1002332 (Springer-Verlag GmbH, Heidelberg, © 2016)

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