Inorganic Solid Phases

Ca₂Zr₅(Ti_1.5Nb_0.29Fe_0.18)O₁₆ (Ca₂Zr₅Ti_1.5Nb_0.29Fe_0.18O₁₆) Crystal Structure

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General Information

Phase Label(s): Ca₂Zr₅Ti_1.5Nb_0.29Fe_0.18O₁₆
Structure Class(es): –
Classification by Properties: –
Mineral Name(s): calzirtite
Pearson Symbol: tI208
Space Group: 142
Phase Prototype: Ca₂Zr₅Ti₂O₁₆
Measurement Detail(s): 12 (determination of cell parameters), automatic diffractometer; Picker FACS-I (determination of structural parameters), X-rays, Mo Kα (determination of structural parameters)
Phase Class(es): –
Compound Class(es): oxide
Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 1327 reflections; I > 3σ(I), R = 0.040; wR = 0.049
Sample Detail(s): carzirtite sample from Brazil, Sao Paulo, Cajati, Jacupiranga mine, electron microprobe analysis; Ca_8.00Fe_0.72Nb_1.16O_64.0Ti_6.00Zr_20.12, single crystal, 0.075×0.075×0.075 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: Ca₂Zr₅Ti_1.5Nb_0.29Fe_0.18O₁₆
Alphabetic Formula: Ca₂Fe_0.18Nb_0.29O₁₆Ti_1.5Zr₅
Published Formula: Ca₂Zr₅(Ti_1.5Nb_0.29Fe_0.18)O₁₆
Refined Formula: Ca₂Fe_0.18Nb_0.29O₁₆Ti_1.52Zr₅
Wyckoff Sequence: 142,g⁴f³e²
Z Formula Units: 8
Density: ρ = 5.23 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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Anisotropic

Site	U₁₁ [nm²]	U₂₂ [nm²]	U₃₃ [nm²]	U₁₂ [nm²]	U₁₃ [nm²]	U₂₃ [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_2041524

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 Ca2Zr5(Ti1.5Nb0.29Fe0.18)O16 (Ca2Zr5Ti1.5Nb0.29Fe0.18O16) Crystal Structure sd_2041524 (Springer-Verlag GmbH, Heidelberg, © 2016)

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Ca2Zr5(Ti1.5Nb0.29Fe0.18)O16 (Ca2Zr5Ti1.5Nb0.29Fe0.18O16) Crystal Structure

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General Information

Substance Summary

Cite this page

Crystallographic Data

Cell Parameters

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Atom Coordinates

Standardized

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Published

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Displacement Parameters

Isotropic

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Anisotropic

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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

Cite this content

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Ca₂Zr₅(Ti_1.5Nb_0.29Fe_0.18)O₁₆ (Ca₂Zr₅Ti_1.5Nb_0.29Fe_0.18O₁₆) Crystal Structure