Inorganic Solid Phases

CaTiSiO₅ (CaTi[SiO₄]O rt, T = 100 K) Crystal Structure

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General Information

Phase Label(s): CaTi[SiO₄]O rt
Structure Class(es): –
Classification by Properties: nonmetal
Mineral Name(s): titanite M₂
Pearson Symbol: mP32
Space Group: 14
Phase Prototype: CaTi[SiO₄]O
Measurement Detail(s): automatic diffractometer; 16 (determination of cell parameters), automatic diffractometer; Germany, Hamburg, Deutsches Elektronen-Synchrotron DESY, HASYLAB, DORIS III reactor, D3 (determination of structural parameters), X-rays, synchrotron; λ = 0.0560 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
Phase Class(es): –
Compound Class(es): orthosilicate, oxide
Interpretation Detail(s): complete structure determined; temperature dependence studied, least-squares refinement on F; 74 variables; 688 reflections; F > 3σ(F), R = 0.0263; wR = 0.0382
Sample Detail(s): titanite sample from, single crystal (determination of cell parameters), single crystal, 0.12×0.19×0.28 mm³ (determination of structural parameters)

Substance Summary

Standard Formula: CaTi[SiO₄]O
Alphabetic Formula: CaO[SiO₄]Ti
Published Formula: CaTiSiO₅
Refined Formula: CaO₅SiTi
Wyckoff Sequence: 14,e⁸
Z Formula Units: 4
Density: ρ = 3.52 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 U [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_1002027

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 CaTiSiO5 (CaTi[SiO4]O rt, T = 100 K) Crystal Structure sd_1002027 (Springer-Verlag GmbH, Heidelberg, © 2016)

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