FISICA EXPERIMENTAL

AVANZADA

______________________________________________________________________
INFORME DE IDENTIFICACION DE FASES
______________________________________________________________________
Docente: DAVID LANDINEZ
Diana Paola Gmez Gonzlez
Maestra en Fsica de la Investigacin
Facultad de Ciencias
__________________________________ ___________________________________
OBJETIVOS
Identificar la fase o fases de los distintos patrones de DRX propuestos por el docente,
utilizando las bases de datos del programa PANALYTICAL.
Aprender a utilizar el programa PANALYTICAL de forma correcta, para obtener los
mejores resultados al estudiar los patrones de difraccin de rayos X (DRX).

DESARROLLO
Para llevar a cabo el trabajo propuesto se realizaron los siguientes pasos:
1. Se introduce cada patrn en el programa PANALYTICAL
2. Se les hace tratamiento a cada uno de estos buscando los picos y especificando una
significancia de mximo 5.
3. Se realiza el anlisis teniendo en cuenta si es de una sola fase o de multifase, en nuestro
caso los 4 primeros patrones son de una sola fase y el quinto con varias fases.
4. Se comparo cada una de los compuestos obtenidos con el programa buscando el de
mejor resultando, por medio de las graficas obtenidas se estudiaba la concordancia tanto
en la posicin de cada pico como en su altura.
5. Se organizaron los datos en las tablas y graficas del anexo.

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MUESTRA 1
Name and formula
Reference code:

00-007-0239

Mineral name:
PDF index name:

Brucite, syn
Magnesium Hydroxide

Empirical formula:
Chemical formula:

H2MgO2
Mg ( OH )2

Crystallographic parameters
Crystal system:
Space group:
Space group number:

Hexagonal
P-3m1
164

a ():
b ():
c ():
Alpha ():
Beta ():
Gamma ():

3.1470
3.1470
4.7690
90.0000
90.0000
120.0000

Calculated density (g/cm^3):

2.37
Volume of cell (10^6 pm^3):
40.90
Z:
1.00
RIR:

1.60

Subfiles and Quality

Subfiles:

Quality:

Inorganic
Mineral
Cement and Hydration Product
Corrosion
Common Phase
Educational pattern
Forensic
NBS pattern
Indexed (I)

Comments
Color:

Colorless

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Sample preparation:
Analysis:
Optical data:
Additional pattern:
Temperature:

Sample prepared at NBS, Gaithersburg,

Maryland, USA, from MgO and water held at 600
C and 20,000 psi for 3 days.
Spectroscopic analysis shows (wt.%): Ca <0.1,
Ag, Al, B, Fe, Si, Sr, Ti <0.01, Ba, Cr, Cu <0.001.
A=1.561, B=1.581, Sign=+
See ICSD 34401 (PDF 76-667); See ICSD 79031
(PDF 82-2453); See ICSD 75279 (PDF 82-1212);
See ICSD 79198 (PDF 83-114).
Pattern taken at 26 C.

References
Primary reference:

Natl. Bur. Stand. (U.S.), Circ. 539, 6, 30, (1956)

Peak list
No.
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26

h
0
1
1
1
1
1
1
2
2
0
2
1
1
2
2
2
0
1
2
3
1
2
3
2
1
2

k
0
0
0
0
1
1
0
0
0
0
0
1
0
0
1
1
0
1
1
0
0
0
0
1
1
2

l
1
0
1
2
0
1
3
0
1
4
2
3
4
3
0
1
5
4
2
0
5
4
1
3
5
0

Stick Pattern

d [A]
2Theta[deg]
4.77000 18.587
2.72500 32.840
2.36500 38.017
1.79400 50.856
1.57300 58.642
1.49400 62.075
1.37300 68.255
1.36300 68.825
1.31000 72.033
1.19200 80.515
1.18300 81.255
1.11800 87.102
1.09200 89.724
1.03400 96.313
1.03000 96.811
1.00670 99.845
0.95430 107.644
0.95030 108.306
0.94550 109.116
0.90850 115.964
0.90010 117.695
0.89740 118.268
0.89230 119.373
0.86430 126.059
0.81560 141.628
0.78650 156.702

I [%]
90.0
6.0
100.0
55.0
35.0
18.0
16.0
2.0
12.0
2.0
10.0
2.0
4.0
6.0
2.0
8.0
2.0
6.0
8.0
4.0
1.0
2.0
2.0
6.0
4.0
4.0

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Brucite, syn 100 %

MUESTRA 2
Name and formula

Reference code:

01-088-2301

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Mineral name:

Fluorite, syn

ICSD name:

Calcium Fluoride

Empirical formula:

CaF2

Chemical formula:

CaF2

Crystallographic parameters

Crystal system:

Cubic

Space group:

Fm-3m

Space group number:

225

a ():

5.4630

b ():

5.4630

c ():

5.4630

Alpha ():

90.0000

Beta ():

90.0000

Gamma ():

90.0000

Calculated density (g/cm^3):

3.18

Volume of cell (10^6 pm^3): 163.04

Z:

4.00

RIR:

4.04

Subfiles and Quality

Subfiles:

Inorganic
Mineral
Modelled additional pattern

Quality:

Comments

Calculated (C)

FISICA EXPERIMENTAL
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ICSD collection code:

041413

References

Primary reference:

Calculated from ICSD using POWD-12++

Structure:

Strel'tsov, V.A., Tsirel'son, V.G., Ozerov, R.P.,

Golovanov, O.A., Kristallografiya, 33, 90, (1987)

Peak list

No.

d [A]

3.15406

28.272

99.4

2.73150

32.760

0.5

1.93146

47.009

100.0

1.64716

55.764

30.2

1.57703

58.477

0.4

1.36575

68.667

10.5

1.25330

75.848

9.3

1.22156

78.187

0.7

1.11513

87.382

16.3

Stick Pattern

2Theta[deg] I [%]

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Fluorite, syn 100 %

MUESTRA 3
Name and formula

Reference code:

00-010-0173

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Mineral name:

Corundum, syn

Common name:

alumina

PDF index name:

Aluminum Oxide

Empirical formula:

Al2O3

Chemical formula:

Al2O3

Crystallographic parameters

Crystal system:

Rhombohedral

Space group:

R-3c

Space group number:

167

a ():

4.7580

b ():

4.7580

c ():

12.9910

Alpha ():

90.0000

Beta ():

90.0000

Gamma ():

120.0000

Calculated density (g/cm^3):

3.99

Measured density (g/cm^3):

4.05

Volume of cell (10^6 pm^3): 254.70

Z:

6.00

RIR:

1.00

Subfiles and Quality

Subfiles:

Inorganic
Mineral
Alloy, metal or intermetalic
Cement and Hydration Product

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Corrosion
Common Phase
Educational pattern
Forensic
NBS pattern
Superconducting Material

Quality:

Indexed (I)

Comments

Color:

Blue, colorless, yellow purple to violet, green, pink to

deep pigeon-blood red

Sample preparation:

Sample annealed at 1400 C for four hours in an Al2O3

crucible.

Analysis:

Spectroscopic analysis showed <0.1% K, Na, Si;

<0.01% Ca, Cu, Fe, Mg, Pb; <0.001% B, Cr, Li, Mn, Ni.

Optical data:

A=1.7604, B=1.7686, Sign=-

Additional pattern:

See ICSD 60419 (PDF 77-2135).

To replace 43-1484.

Melting point:

2050

Temperature:

Pattern taken at 26 C.

References

Primary reference:

Natl. Bur. Stand. (U.S.), Circ. 539, 9, 3, (1960)

Optical data:

Dana's System of Mineralogy, 7th Ed., I, 520

Peak list

No.

d [A]

2Theta[deg] I [%]

3.47900

25.584

75.0

2.55200

35.137

90.0

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2.37900

37.785

40.0

2.16500

41.685

1.0

2.08500

43.363

100.0

1.96400

46.184

2.0

1.74000

52.553

45.0

1.60100

57.519

80.0

1.54600

59.769

4.0

10

1.51400

61.166

6.0

11

1.51000

61.345

8.0

12

1.40400

66.548

30.0

13

1.37400

68.198

50.0

14

1.33700

70.359

2.0

15

1.27600

74.268

4.0

16

10

1.23900

76.882

16.0

17

1.23430

77.229

8.0

18

1.18980

80.695

8.0

19

1.16000

83.219

1.0

20

1.14700

84.378

6.0

21

1.13820

85.184

2.0

22

1.12550

86.378

6.0

23

1.12460

86.464

4.0

24

10

1.09880

89.021

8.0

25

12

1.08310

90.665

4.0

26

1.07810

91.204

8.0

27

1.04260

95.263

14.0

28

1.01750

98.410

2.0

29

10

0.99760

101.095

12.0

30

12

0.98570

102.792

1.0

31

0.98190

103.349

4.0

32

0.94310

109.526

1.0

33

11

0.94130

109.837

1.0

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34

0.93450

111.033

4.0

35

0.91780

114.130

4.0

36

0.90760

116.146

14.0

37

14

0.90520

116.635

4.0

38

0.89910

117.906

8.0

39

0.88840

120.239

1.0

40

0.88040

122.077

4.0

41

0.86980

124.652

2.0

42

10

0.85800

127.737

12.0

43

12

0.85020

129.923

4.0

44

14

0.84600

131.155

4.0

45

0.83030

136.170

22.0

46

15

0.81370

142.405

4.0

47

10

0.80720

145.218

11.0

48

0.79880

149.298

7.0

49

16

0.79700

150.255

14.0

50

0.79310

152.457

13.0

Stick Pattern

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alumina 100 %

MUESTRA 4
Name and formula

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Reference code:

00-005-0664

Mineral name:

Zincite, syn

Common name:

zinc white

PDF index name:

Zinc Oxide

Empirical formula:

OZn

Chemical formula:

ZnO

Crystallographic parameters

Crystal system:

Hexagonal

Space group:

P63mc

Space group number:

186

a ():

3.2490

b ():

3.2490

c ():

5.2050

Alpha ():

90.0000

Beta ():

90.0000

Gamma ():

120.0000

Calculated density (g/cm^3):

5.68

Measured density (g/cm^3):

5.66

Volume of cell (10^6 pm^3):

47.58

Z:

2.00

RIR:

4.50

Status, subfiles and quality

Status:

Marked as deleted by ICDD

Subfiles:

Inorganic
Mineral
Alloy, metal or intermetalic
Common Phase

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Forensic
NBS pattern
Pharmaceutical

Quality:

Indexed (I)

Comments

Deleted by:

Deleted by 36-1451.

Color:

Orange-yellow, dark red

Sample source:

Sample from New Jersey Zinc Company, Sterling Hill,

New Jersey, USA.

Analysis:

Spectroscopic analysis: <0.001% each of Mg, Si and

Ca.

Optical data:

B=2.013, Q=2.029, Sign=+

Melting point:

1670(10)

Temperature:

X-ray pattern at 26 C.

References
Primary reference:

Swanson, Fuyat., Natl. Bur. Stand. (U.S.), Circ. 539, 2,

25, (1953)

Optical data:

Dana's System of Mineralogy, 7th Ed., 1, 504

Peak list
No.

d [A]

2Theta[deg] I [%]

2.81600

31.751

71.0

2.60200

34.440

56.0

2.47600

36.252

100.0

1.91100

47.543

29.0

1.62600

56.555

40.0

1.47700

62.870

35.0

1.40700

66.388

6.0

1.37900

67.917

28.0

1.35900

69.057

14.0

10

1.30100

72.610

3.0

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11

1.23800

76.956

5.0

12

1.18120

81.405

3.0

13

1.09290

89.630

10.0

14

1.06390

92.777

4.0

15

1.04220

95.311

10.0

16

1.01580

98.632

5.0

17

0.98480

102.923

4.0

18

0.97640

104.169

7.0

19

0.95550

107.448

1.0

20

0.93820

110.378

4.0

21

0.90690

116.288

12.0

22

0.88260

121.562

6.0

23

0.86750

125.234

1.0

24

0.83690

133.975

6.0

25

0.82900

136.618

2.0

26

0.82370

138.511

2.0

27

0.81250

142.905

5.0

Stick Pattern

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zinc w hite 100 %

MUESTRA 5 (MEZCLA)
Name and formula

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Reference code:

01-075-0363

Mineral name:

Fluorite

ICSD name:

Calcium Fluoride

Empirical formula:

CaF2

Chemical formula:

CaF2

Crystallographic parameters
Crystal system:

Cubic

Space group:

Fm-3m

Space group number:

225

a ():

5.4629

b ():

5.4629

c ():

5.4629

Alpha ():

90.0000

Beta ():

90.0000

Gamma ():

90.0000

Calculated density (g/cm^3):

3.18

Volume of cell (10^6 pm^3): 163.03

Z:

4.00

RIR:

4.14

Subfiles and Quality

Subfiles:

Inorganic
Mineral
Modelled additional pattern

Quality:

Calculated (C)

Comments
Additional pattern:

See PDF 35-816.

ICSD collection code:

029008

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References
Primary reference:

Calculated from ICSD using POWD-12++

Structure:

Willis, B.T.M., Acta Crystallogr., 18, 75, (1965)

Peak list
No.

d [A]

3.15401

28.273

97.3

2.73145

32.761

0.5

1.93143

47.009

100.0

1.64713

55.765

30.2

1.57700

58.479

0.3

1.36573

68.669

10.7

1.25328

75.850

9.4

1.22154

78.188

0.7

1.11511

87.384

16.9

Stick Pattern

Name and formula

2Theta[deg] I [%]

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Reference code:

01-088-1807

Mineral name:

Calcite

ICSD name:

Calcium Carbonate

Empirical formula:

CCaO3

Chemical formula:

Ca ( CO3 )

Crystallographic parameters
Crystal system:

Rhombohedral

Space group:

R-3c

Space group number:

167

a ():

4.9880

b ():

4.9880

c ():

17.0610

Alpha ():

90.0000

Beta ():

90.0000

Gamma ():
Calculated density (g/cm^3):

120.0000
2.71

Volume of cell (10^6 pm^3): 367.61

Z:

6.00

RIR:

3.20

Subfiles and Quality

Subfiles:

Inorganic
Mineral
Modelled additional pattern

Quality:

Calculated (C)

Comments
ICSD collection code:

040543

References
Primary reference:

Calculated from ICSD using POWD-12++

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Structure:

Markgraf, S.A., Reeder, R.J., Am. Mineral., 70, 590,

(1985)

Peak list
No.

d [A]

2Theta[deg] I [%]

3.85379

23.060

9.9

3.03507

29.405

100.0

2.84350

31.435

1.9

2.49400

35.981

14.0

2.28402

39.420

17.5

2.09380

43.172

14.9

1.92690

47.127

6.4

1.91228

47.509

18.4

1.87498

48.514

19.0

10

1.62528

56.582

3.1

11

1.60360

57.417

8.7

12

10

1.58682

58.082

1.0

13

1.52481

60.686

5.0

14

1.51753

61.008

2.2

15

1.50919

61.382

2.3

16

1.47279

63.070

1.9

17

1.43991

64.683

5.6

18

12

1.42175

65.612

3.0

19

1.35647

69.204

1.0

20

10

1.33880

70.251

1.8

21

1.29640

72.909

2.6

22

1.28460

73.689

0.6

23

1.24700

76.300

1.1

24

12

1.23515

77.166

1.8

25

1.21806

78.455

0.1

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26

1.19514

80.260

0.1

27

1.18643

80.971

0.5

28

10

1.17959

81.540

2.1

29

14

1.17286

82.108

0.3

30

1.15344

83.799

3.8

31

1.14201

84.833

1.7

32

1.13042

85.911

0.1

33

11

1.12450

86.474

0.4

Stick Pattern

Name and formula

Reference code:

01-082-1484

ICSD name:

Chromium Oxide

Empirical formula:

Cr2O3

Chemical formula:

Cr2O3

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Crystallographic parameters
Crystal system:

Rhombohedral

Space group:

R-3c

Space group number:

167

a ():

4.9570

b ():

4.9570

c ():

13.5923

Alpha ():

90.0000

Beta ():

90.0000

Gamma ():

120.0000

Calculated density (g/cm^3):

5.23

Volume of cell (10^6 pm^3): 289.24

Z:

6.00

RIR:

2.39

Subfiles and Quality

Subfiles:

Inorganic
Alloy, metal or intermetalic
Corrosion
Modelled additional pattern

Quality:

Calculated (C)

Comments
ICSD collection code:

075577

References
Primary reference:

Calculated from ICSD using POWD-12++, (1997)

Structure:

Sawada, H., Mater. Res. Bull., 29, 239, (1994)

Peak list
No.

d [A]

2Theta[deg] I [%]

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3.62945

24.507

74.4

2.66439

33.609

100.0

2.47850

36.214

91.1

2.26538

39.758

6.6

2.17442

41.496

27.1

2.04679

44.215

5.3

1.81472

50.235

34.9

1.67214

54.860

80.0

1.61112

57.125

0.7

10

1.57820

58.430

5.8

11

1.46420

63.483

26.2

12

1.43096

65.137

33.5

13

1.39325

67.130

0.4

14

1.33219

70.651

0.2

15

10

1.29583

72.946

12.6

16

1.28969

73.350

2.6

17

1.24509

76.438

0.3

18

1.23925

76.864

6.9

19

1.20982

79.093

5.2

20

1.19534

80.244

1.3

21

1.18609

81.000

0.1

22

1.17277

82.116

3.0

23

10

1.14835

84.256

6.2

24

12

1.13269

85.697

1.6

25

1.12365

86.555

6.3

26

1.09061

89.870

0.1

Stick Pattern

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GRAFICA DE LAS MUESTRAS MEZCLADAS

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Fluorite 55 %

Chromium Oxide 17 %

Calcite 28 %

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