JCPDS-ICDD PDF2

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(Revised Oct. 23, 2007)

1-11-8

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1

1 .......................................................................................................... 3

1.1 .......................................................................................................... 3 1.2 .................................................................................................................... 3 1.3 ................................................................................................................................... 6

2 ....................................................................................................... 7 2.1 PDF [by PDF-No] ................................................................................... 8 2.1.1 [by Chemical Formula].................................................................. 10 2.1.2 [by Chemical Name] .................................................................. 10 2.1.3 [by Comment]............................................................................. 10 2.1.4 [by Crystal System].................................................................................. 11 2.1.5 [by Element].......................................................................................... 11 2.1.6 [by Numeric] ...................................................................................... 12 2.1.7 [by Reference] ..................................................................... 12 2.1.8 [by Space Group] ............................................................................... 13 2.1.9 [by Subfile] ..................................................................................... 13 2.2 ........................................................................................................... 14 2.3 ........................................................................................................ 15 2.4 ................................................................................................ 15

3 ................................................................................................. 17 3.1 2/I ........................................................................................................... 17 3.2 ................................................................................................ 17 3.3 .................................................................................................................. 18

4 ..................................................................................................... 19 4.1 ........................................................................................................... 19 4.2 .................................................................................................... 19 4.3 ............................................................................................. 19

5 ..................................................................... 22

6 (Similarity Index) .................................................................................................... 23

6.1 Save Load ................................................... 27

7 ............................................................................................. 28 d 2 2 d ....................................................................... 28

8 ................................................................................................ 29

Appendix A .................................................. 30

Appendix B ................................................................... 32

Appendix C ................................................ 33

2

Appendix C PDF ICDD ................................................................ 34

Appendix D ...................................................................... 36

Appendix E ...................................... 42 Windows Xp ................................................................. 42 Windows 2000 (Users) .......................................... 42 Windows Xp .......................................................... 42 ................................................................................ 43 PDF2plus for Windows .............................................................. 44

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1 PDF2plus for Windows 1.1

Windows 95/98/Me Windows NT 4.0/2000/Xp/Vista

CD-ROM DVD 800MB VGA(800x600)

1.2 PDF-2 PDF2 Release 2007CD DVDSetup.exe

Setup.exe Setup2.exe Setup.exe PDF-2 Setup2.exe SyBase ODBCPDF2plus for Windows1 1 ICDD WebE-mail Fax Registration 5 48 Web Windows NT 4.0/2000/Xp/Vista Administrator ICDD PDF-2 Release 2007 Register ICDD Products PDF-2 Administrator

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PDF-2 License Agreement License Agreement ICDD

ICDD 2 Register ICDD Products

Register ICDD Products PDF-2

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Full License PDF2plus for Windows PDF2plus CD-ROM SETUP.EXEProgram FilesPDF2plusCD-ROM Windows 95/98/Me NT4.0/2000/Xp/Vista PDF2plus CD-ROM D D Windows NT 4.0/2000/Xp/Vista Administrator

PDF2plus 800MB PDF2plus WinPDF2.MDB 400MB PDF2plus Release 2007 PDF-2 CD PDF2plus for Windows 540MB

1 Windows 95/98/Me/NT4.0/2000/Xp/Vista 2 PDF2plus CD-ROM 3 4 (O)D:setup

D CD-ROM D

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UserPDF.mdb WinPDF2.mdb 2 Program FilesPDF2plus Access97

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UserPDF.mdb Access97 WinPDF2.mdb Access2000 PDF2plus

1.3 PDF2plus

1 Windows 95/98/Me/NT4.0/2000/Xp/Vista 2

PDF2plus 3 User Name

PDF2plus PDF2plus

4 OK PDF2plus

5 PDF2plus

ConfigPDF2.txt UserPDF2=YES UserPDF2=NO PDF2plus

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2 Search Search

[Show Search Result][by PDF-No]

Chemical Formula Chemical Name Inorganic Name

Organic Name Mineral Name Name Fragments

Comment Color CAS Number

Mineral Group Code

Crystal System Crystal System Code Lattice Centering Code Element Organic Chemical Elements

Number of Elements Chemical Elements

Numeric 3 Strongest Lines 8 Strongest Lines Reduced Unit Cell Parameters

Density Reduced Cell Volume Largest d-spacing

Reference Principal Authors Journal CODEN

Journal Year

Space Group Triclinic Trigonal

8

Monoclinic Orthorhombic Tetragonal

Hexagonal Cubic

Subfiles Inorganic Organic Mineral Alloy/Metal Cement & Hydration Ceramic Common Phase Corrosion Deleted Detergent Educational Explosive

Forensic ICSD Intercalate NBS NIST Pharmaceutical Pigment/Dye Polymer Pure ICDD(1-55) Superconducting Materials Zeolite

by PDF-No

1 2

2.1 PDF [by PDF-No] Release 2003 89-9114 Set 90 Set 65 NIST Set 54 Set 64 2 Release 2004(Set 54+) 3 2 9 PDF ID 00 01 ICSD

9

03 NIST 02 Cambridge Crystal Data Center PDF-4/Organic Set 54 00-054-000100-054-2500

1 [by PDF-No] 2 PDF 3 PDF From: PDF OK

From: 00-052-0001 To: 00-052-0005 OK 00-051-0001 00-052-0005 5

0 25 0025

ICDD Sets 001-054 PDF 00-001-000100-054-2500 NIST Set 065 PDF 03-065-000103-065-9802 ICSD Sets 070-089 PDF 01-070-000101-089-9114

4

10

[Card][Book Form Style] 2.1.1 [by Chemical Formula]

PDF2 00-047-0021 [Ni0.41 Zn0.60 Cu0.02 Sn0.01 Fe2.02 La0.02 O4+x]

2.1.2 [by Chemical Name]

(*) Sodium Chloride Sodium Chloride* *Sodium Chloride*

2.1.3 [by Comment]

CAS

11

2.1.4 [by Crystal System]

2.1.5 [by Element]

Organic Phase Inorganic Phase C9

Organic Chemical Elements Number of Elements110 Chemical Elements

12

Si ?? Al OKSearch OK

2.1.6 [by Numeric]

3

2.1.7 [by Reference]

CODEN

(*)

13

2.1.8 [by Space Group]

OK

2.1.9 [by Subfile]

1

Inorganic Mineral 1

14

2.2

PDF PDF

OK

15

2.3

Clear All Clear

OK

BOOL AND/OR/NOTBool Bool

Search Query

(SF)Subfile (IC)Inorganic Name (OC)Organic Name (MN)Mineral Name (IF)Inorganic

Fragments (OC)Organic Name Elements

(CE)Chemical Elements (L3)3 Strongest Lines (L8)8 Strongest Lines (RU)Reduced Unit Cell Parameters

(DN)Density (RC)Reduced Cell Volume

(LL)Largest d-spacing (PA)Principal Author (JC)Journal CODEN (JY)Journal Year (CL)Color (CN)CAS Number (MC)Mineral Group Code

2.4

Chemical Name 1

16

Extract

PDF ID Chemical Name Chemical Formula

3 Strong Lines SYS QTY DEL

[Card]

[Copy] CSV

[Print]

[Align]

[Search]Search

[Save]Option Format

[Extract] PDF

17

3

d/I 2/I NBS*Aids83

3.1 2/I

Convert [Dspacing][2Theta] d [Sin Squared Theta(SS)][Momentum Transfer(Q)] 2Convert

3.2 [Convert][Wavelength]Input wavelength

18

3.3

[Edit][Copy]

[Card][Save Card][Option]/[Format]

[Card][Print]

[Card][Book Form Style]

[File][Close Cards][Current Card][All Cards]

19

4

4.1

Back Back

Print

Save (*.BMP) (*.WMF)(*.EMF)GIF(*.GIF)Jpeg*.PGF

Copy

Back

4.2

[Edit] / [Users Pattern] 5 8

4.3

[Option][Fake Diffractgram]d=2

20

Current All Current 100%All 6

Update Parameter Gaussian Lorentzian

K 12 33% 66%K1 Close

21

Export XY CSV

Print

Save BMP

Copy

Back 8

22

5

A 1 2

TXT

4 CSV

PDF PDF

PDF

a/b/c///

Predefined Format

Destination

23

6

(Similarity Index)

Edit User's Pattern PDF-2 Similarity Similarity Index

Similarity Index

Title 1 & 2 Interplanar Spacings d 2 Wavelength d-value, Int

24

-> d-value d -> 2theta d Imax = 100 0-100 Clear Save Update d I Load

6

Format 2 Load Title 1 PDF Title 2

OK PDF PDF 1 Similarity Similarity

Dmax Dmin

Derror

d2.0 d2 1/1000 Derror 2.0 d 1.0 (2.0)(1.0)^21/1000=0.002 d 2.0 (2.0)(2.0)^21/1000=0.008 d

25

Ierror

(%) 10%100% 2 10% 200%10% 30%10% 10% 10% 2.4%42.4%

Bground

Similarity OK Similarity Index

Similarity 1 0-100%Similarity Index

Similarity

Report

26

5 8

[Unknown] 1 Similarity

27

Shift 2-Theta

Print

Save (*.BMP) (*.WMF)(*.EMF)GIF(*.GIF)Jpeg*.PGF

Copy

Close

6.1 Save Load 2

d i ASCII Appendix B

28

7

d 2 2 d d 2 2PDF-2

PDF

PDF

d 2

d-spacing2Theta 2Thetad-spacing Input Wavelength OK

29

8

PDF2plus for Windows Version 2.xx d/i [Card]/[Book Form Style]

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Appendix A PDF 00-048-1136

1 000481136 Gadolinium Oxide Phosphate Silicate Gd3 Si P O9 Monoclinic b axes P21/c 14 6.8041,12.088,9.452,,114.90, 6.99800,0,1,1,20 4.94200,0,2,1,10 4.23700,-1,1,2,40 4.04100,0,1,2,10 3.99800,1,1,1,20 3.46900,1,2,1,10 3.26700,-2,1,1,50 3.04600,-1,1,3,50 3.02200,0,4,0,90 2.96000,-2,2,1,100 2.93500,0,3,2,20 2.91900,1,3,1,20 2.89500,1,1,2,60 2.79100,-1,2,3,40 2 000481136 Gadolinium Oxide Phosphate Silicate 1.5405981 6.99800 (tab) 20 4.94200 (tab) 10 4.23700 (tab) 40 4.04100 (tab) 10 3.99800 (tab) 20 3.46900 (tab) 10 3.26700 (tab) 50 3.04600 (tab) 50 3.02200 (tab) 90 2.96000 (tab) 100 2.93500 (tab) 20 2.91900 (tab) 20 2.89500 (tab) 60 2.79100 (tab) 40

31

3 --------------------------------------------------------------------------------

|00-048-1136 QM=i|

|Gd3SiPO9 |

|Gadolinium Oxide Phosphate Silicate |

|------------------------------------------------------------------------------|

|Rad: CuKa1 Lambda: 1.5405981 Filter: Ge Mono. d-sp: Diff. |

|Cutoff: 8.8 Int: Visual I/Icor: |

|Ref. Herrmann, J., Eysel, W., Mineral.-Petrograph. Inst., Univ. Heidelberg, |

|Germany., ICDD Grant-in-Aid (1996) |

|------------------------------------------------------------------------------|

|Sys: Monoclinic S.G.: P21/c (14) |

|a: 6.8041(7) b: 12.088(1) c: 9.452(1) A: C: |

|A: B: 114.90(1) C: Z: 4 mp: |

|Ref. Ibid. |

|Dx: 6.356 Dm: SS/FOM: F14=72(.005,35) |

|------------------------------------------------------------------------------|

|A stoichiometric mixture of Gd2 O3 (Heraeus, 99.9%), Si O2 (Aerosil) (Degussa,|

|puriss.) and N H4 H2 P O4 (Aldrich, 99.999%) was annealed in a sealed Pt |

|tube at 1000 C for 3 days and at 1350 C for 2 weeks. C.D. Cell: a=9.027, |

|b=12.088, c=6.804, beta=108.23, a/b=0.7467, c/b=0.5629, S.G.=P21/n(14). |

|Silicon used as internal standard. PSC: mP56. Mwt: 674.80. Volume[CD]: |

|705.14. |

|------------------------------------------------------------------------------|

| d A | Int | h k l || d A | Int | h k l |

|------------------------------------------------------------------------------|

| 6.998 | 20 | 0 1 1 || 2.935 | 20 | 0 3 2 |

| 4.942 | 10 | 0 2 1 || 2.919 | 20 | 1 3 1 |

| 4.237 | 40 | -1 1 2 || 2.895 | 60 | 1 1 2 |

| 4.041 | 10 | 0 1 2 || 2.791 | 40 | -1 2 3 |

| 3.998 | 20 | 1 1 1 || | | |

| | | || | | |

| 3.469 | 10 | 1 2 1 || | | |

| 3.267 | 50 | -2 1 1 || | | |

| 3.046 | 50 | -1 1 3 || | | |

| 3.022 | 90 | 0 4 0 || | | |

| 2.960 | 100 | -2 2 1 || | | |

--------------------------------------------------------------------------------

32

Appendix B PDF 00-048-1136

33

Appendix C

Example 1 KI CaCO3 ZnS 1.54056 0 4.1 23 d i Enter 3.88 5 3.55 54 3.33 25 3.14 32 3.052 100 2.939 16 2.506 42 2.292 10 2.136 11 2.101 6 2.046 10 1.933 2 1.917 38 1.874 9 1.769 12 1.658 3 1.633 15 1.623 4 1.607 6 1.582 9 1.528 3 1.512 2 1.424 2 1.361 3

34

Appendix C PDF ICDD

PDF Powder Diffraction File(PDF)(d)(I/I) X PDF Set 57 100,500 ISCD(International Society for Crystal Data) POWD12 89,000 Set 70-89 NIST(National Institute of Standard and Technology) 10,000 Set 65 2,000 1,500 500 X PDF

PDF Set 36 76mm x 12mm Set 37 CD-ROM(Compact Disk Read Only Memory)Set 49 Set 51 DVD(Digital Video Disk)Set 54(Release 2004)PDF2 540MB CD-ROM

ICDD

International Centre for Diffraction Data(ICDD) 1941 Joint Committee on Chemical Analysis and X-Ray Diffraction MethodsPennsylvania State University Prof. Wheeler P. Davey American Society for Testing Materials(ASTM) ASTM 1969 Joint Committee on Powder Diffraction Standards 1978 International Centre for Diffraction Data(ICDD) 70

PDF-2

Release 2007(Set 1-56+65+70-89)

(PDF-2, Set 1-57)

(PDF-4, Set 1-57)

PDF-4/Organics

Experimental entries(Sets 1-57 I/O) 100,511 100,511 28,677 ICSD 88,996 66,580 1,644 Cambridge 0 0 282,019 NIST 10,067 5,123 15 Linus Pauling File 0 100,018 0 Inorganic 172,360 245,016 0 Organic 30,728 30,979 312,355

CD-ROM Search Manual Deleted PDF 2 3 41950

35

Set 33 33+1950=1983 1983 PDF

1980 NBS*AIDS83

PDF 75mm x 125mm

1987

Deleted Alphabetical Hanawalt 2 Alphabetical Hanawalt 1 MineralsMetals & AlloysForensics

d/I PDF Level-I(PDF-1)

PDF1987 CD-ROM Level-III(PDF-2)PDF-2 PDF-3 200Release 2004PDF-2540MBCD-ROM 640MB DVD(Digital Video Disk)ICDD PDF-2 NBS*AIDS83 (RDB)PDF-4

ICDD ISCD NIST Cambridge Crystal Data Center Organic Phase PDF-4 Organics 2002 Cambridge

2005 PDF-4 Linus Pauling File 78,700 PDF-2 PDF-4 Time-Lock PDF-2

2005 Release 2005(Set 55+) PDF-2 PDF-4 SybaseNBS*AIDS83 PDF2 plus for Windows File NBS*AIDS83

36

Appendix D

Book Form Style1-10

PDF

1PDF

JCPDS-ICDDPDF(Powder Diffraction File) 2

NBS*AIDS832090(2)52120(2)

37

10180(2)

A) *

1. 2. 3. 4. NposNobs

5. d2.5031.2004

6. 7. 20.05

2 8. 220.03 9.

B) i 1. 2. 3. d2.003 4. 5. 20.20 6. 220.06 7. 28

C) O

1. 2. 3.

(O) 7

D) (I)(O)

E) C (C)R0.10FcalcFobsRietveld

(*) F) R

3 4

IUPAC Nomenclature of Inorganic ChemistryO2-

38

H-OH- [-ide] H- hydride D- deuteride F- fluoride Cl- chloride Br- bromide I- iodide O2- oxide S2- sulfide Se2- selenide Te2- telluride N3- nitride P3- phosphide As3- arsenide C4- carbide Si4- silicide B3- boride [-ide] OH- hydroxide N3- azide NH2- imide NH2- amide N2H3- hydraizde CN- cyanide C22- acetylide CN22- cyanamide O3- ozonide [-ate]BCNOFSiPSClAsSeBrTeIAt

[-ite] NO2- N2O22- nitrite PO33- P2O54- phosphite SO32- S2O52- S2O42- S2O22- sulfite As2O3- arsenite SeO32- selenite ClO2- chlorite ClO- hypopermetapyro

SiF62-(Silicone Fluoride)SCN(thiocyanate)CNO(cyanate)CN(cyanogen)CS3(thiocarbonate)

[-yl]

39

HO hydroxyl CO carbonyl NO nitrosyl NO2 nitryl PO phosphoryl VO vanadyl SO sulfinyl SO2 sulfonyl S2O5 sulfureyl SeO seleninyl SeO2 selenonyl CrO2 chromyl UO2 uranyl NpO2 neptunyl PuO2 pultonylactinide ClO chlorosyl ClO2 chloryl 21[-ate][hydrogen**-ate]

(H3O+)

O2- H- H- OH- Hydrate

40

5 [International Mineralogical Association(IMA)][NR]IMA(not recognized)

6

[Rad] X []

01.54056(CuK1)2

[Filter] Mono.SS

Det. [d-sp] Guin.

D.S. Mono. Diff. S.S.Det.

[Cut off] [Int.] [I/I cor] [Ref.] 610 7 [Sys.] Cubic= Hexagonal= Monoclinic= Orthorhombic= Tetragonal= Triclinic= Trigonal= [S.G.] ()[International Tables for X-ray Crystallography]

[abc] [A=a/bC=c/bc/a [] [Z]

[mp] [Ref.] 7 [Dx] NBS*AIDS83 [Dm] [SS/FOM] Smith-Snyder 8 [

41

[Sign] [2V] 2 [Ref.] 8 9

5

10 NBS*AIDS83

9 [b] [n] [x] [c] hkl [+] PDF2plus for WindowsBook Form Style1310dInt6Wavelength2Theta2PDF2plus for WindowsRelease 2005

11ICDD Authors ParametersBravaisBravais

12CAS 9Misc

42

Appendix E

Windows Xp

File not found

Windows Xp Local Setting

Windows 2000 (Users)

WinPDF2.mdb

Administrator User Guest PDF2plus for Windows Windows 2000 Power User User Power User

Administrator 1.WinPDF2.MDB UserPDF.MDB

User OK 2. PDF2plus Users

OK PDF2plus for Windows

Windows Xp

WinPDF2.mdb

Windows Xp Windows 2000 (Administrator)(User) 2 Windows 2000

User Guest PDF2plus for Windows

43

1. 2.PDF2plus for Windows

PDF2plus 3.

PDF2plus

4. WinPDF2.MDB UserPDF.MDB

User OK 5. PDF2plus Users

OK 6.PDF2plus for Windows

Release 2007(Set 57+) PDF2 , PDF Number PDF Number : 00-057-1000

44

57 1000 Set 57+(Release 2007)

(WINPDF2.MDB) Set 57+(Release 2007)

PDF2plus for Windows

FILE READ ERROR(SPLASH)

LICENSE.TXT PDF2plus

DDM CorporationPDF2plus for Windows CD

WinPDF2.MDB

PDF2plus for Windows WinPDF2.MDB

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