60767

Summary Collection Code 60767

179.21 A3 Formula Units per Cell 2

292 K Pressure atmospheric

01-077-2418 41-1426 R-value 0.02

High Quality Data

Details

Struct.formula V2 O5

Space Group P m m n Z(59)

Unit Cell 11.512(3) 3.564(1) 4.368(1) 90. 90. 90.

Cell Volume

Temperature

PDF-numbers

Remark

Author Enjalbert, R.; Galy, J.

Title of Article A refinement of the structure of V2 O5

Reference Acta Crystallographica C (39,1983-) (1986) 42, p1467-p1469

Warnings & Comments 0 Warnings / 0 Comments

Visualization

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Powder Pattern of ICSD Coll.Code: 60767

Chemistry

Sum Form O5 V2 Number of Formula Units 2

Struct.Form. V2 O5 ANX FormulaCryst.Comp.

A2X5

Chemical Name Vanadium oxide AB FormulaChem.Comp.

A2B5

Mineral Name Shcherbinaite

Mineral Group

Published Crystal Structure Data

Cell Parameters 11.512(3) 3.564(1) 4.368(1) 90. 90. 90.

Volume 179.21 Formula Units per Cell 2 Calc. Dens. 3.37

Space Group P m m n Z(59) Pearson Symbol oP14 Meas. Dens. 3.32

Crystal System orthorhombic Crystal Class mmm Laue Class mmm


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Select Pairs of Elements

Atom AOV

Atom BOV

Atom COV

Select from Atom Positions

Configure Bonds & Angles Calculation

Distance [Å] min: 0.7 max: 3.0

Ionic radii [%] min: 80.0 max: 120.0

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WyckoffSequence

f3 a Structure Type V2O5

Axis Ratios a/b 3.2301

b/c 0.8159 c/a 0.3794

Remark

EL Lbl OxState WyckSymb X Y Z TF SOF H

V 1 +5.00 4f 0.10118(8) 0.25 0.8917(2)

O 1 -2.00 4f 0.1043(4) 0.25 0.531(1)

O 2 -2.00 4f -.0689(3) 0.25 0.003(1)

O 3 -2.00 2a 0.25 0.25 0.001(2)

EL Lbl Beta(1,1) [Å²] Beta(2,2) [Å²] Beta(3,3) [Å²] Beta(1,2) [Å²] Beta(1,3) [Å²] Beta(2,3) [Å²]

V 1 0.00088(4) 0.0043(5) 0.0121(3) 0 0.0006(3) 0

O 1 0.0025(3) 0.026(3) 0.013(2) 0 0.001(1) 0

O 2 0.0011(2) 0.007(2) 0.019(2) 0 0.001(1) 0

O 3 0.0010(3) 0.012(4) 0.021(3) 0 0 0

Standardized Crystal Structure Data

Cell Parameters 3.5640 11.5120 4.3680 90.000 90.000 90.000

Volume 179.21 Formula Units per Cell 2 Calc. Dens. 3.37

Space Group P m m n Z(59) Pearson Symbol oP14

Crystal System orthorhombic Crystal Class mmm Laue Class mmm

Wyckoff Sequence e3 a

Axis Ratios a/b 0.3096

b/c 2.6355

c/a 1.2256

TransformationMethod

Tidy

Transformation Info TRANS b,a,-c origin 1/2 1/2 1/2

Remark

EL Lbl OxState WyckSymb X Y Z TF SOF

V 1 +5.00 4e 0.2500 0.1012 0.3917

O 1 -2.00 4e 0.2500 0.1043 0.0310

O 2 -2.00 4e 0.2500 0.5689 0.5030

O 3 -2.00 2a 0.2500 0.2500 0.5010

Distances & Angles

Bibliography

Title of Article A refinement of the structure of V2 O5

1st Reference Acta Crystallographica C (39,1983-) (1986) 42, p1467-p1469

2nd Reference


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3rd Reference

Experimental Information

External Conditions

Temperature 292 K Pressure atmospheric

Radiation Type

X-ray Electrons Neutrons Synchrotron

Sample Type

Powder Single Crystal R-Value 0.02

Additional Information

Twinned Crystal Data Theoretically calculated structures NMR Data available

Rietveld Refinement employed Magnetic Structure Available Correction of Earlier Work

Absolute Configuration Determined Anharmonic temperature factors given

Properties of Structure

Polytype Structure Order/Disorder Structure Disordered Structure

Defect Structure Misfit Layer Structure Mineral

Structure Prototype

Warnings & Comments

Warnings

Comments

Compare Published & Standardized Structure


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