Powder X-ray diffraction data of high pressure minerals calculated from structural data are compiled in the following tables. First column gives index, d-spacing and intensity as a text file of Ag tube, and second colunm gives PDF file of the pattern, and third column gives crystal data as a text file. Reference to original structural data could be found in the title of the 1st or 3rd column in the text. These structural data are used for only present XRD calculations, are far from completion. Sometimes, positions of H are omittd and isothermal factors are not same values of the original references. Use with cautions if you are going to use for other purpoes, or see original papers. Powder X-ray diffraction data are simulated by RIETAN program written by Dr. Fujio Izumi. Some of structures are estimated from molecular dynamics simulations by Kanzaki (unpublished works).
The XRD data, pattern and x'tal data of Ca2Al2O5 were wrong. There is a mistake during coordination transformation. I fixed it (2005/07/09). Sorry for this.
Note that Pbnm is setting #3 of No.62 space group, not #2 as appeared in the crystal data of following table. I will fix them later.


Index


Elements and alloys

Name of compound & phaseIntensity dataXRD pattern (Ag)Crystal data
Ag silvertextpdftext
Au goldtextpdftext
graphitetextpdftext
diamond cubictextpdftext
diamond-2H hexagonal formtextpdftext
Cutextpdftext
Fe-Pbcm-highPTtextpdftext
Fe-Pbcm-highPT2textpdftext
Fe-bcctextpdftext
Fe-dhcp-highPTtextpdftext
Fe-fcc-highPTtextpdftext
Fe-fcctextpdftext
Fe-hcp-highPTtextpdftext
Fe-hcp-highPT2textpdftext
Fe3Ctextpdftext
Getextpdftext
Motextpdftext
Pbtextpdftext
Pdtextpdftext
Pttextpdftext
Retextpdftext
Rhtextpdftext
Sitextpdftext
Tatextpdftext
Ti-bcctextpdftext
Ti-hcptextpdftext
Wtextpdftext

Alkali halides

Name of compound & phaseIntensity dataXRD pattern (Ag)Crystal data
CaF2textpdftext
CaF2-PbCl2textpdftext
(CsCl)textpdftext
KBr (NaCl) structuretextpdftext
KBr (CsCl) structuretextpdftext
KCltextpdftext
LiF (NaCl) structuretextpdftext
LiF (CsCl) structuretextpdftext
(NaCl)-B2-50GPatextpdftext
(NaCl)textpdftext
NaF (NaCl) structuretextpdftext
NaF (CsCl) structuretextpdftext

Simple oxides

Name of compound & phaseIntensity dataXRD pattern (Ag)Crystal data
Al2O3 corundumtextpdftext
AlOOH diasporetextpdftext
AlOOH delta phasetextpdftext
B2O3-IItextpdftext
BN cubictextpdftext
BN hexagonaltextpdftext
BN zincitetextpdftext
BaO (CsCl) structuretextpdftext
BaO (NaCl) structuretextpdftext
BaO (NiAs) structuretextpdftext
BaO PH4I structuretextpdftext
portlandite Ca(OH)2textpdftext
CO2textpdftext
CaCO3 aragonitetextpdftext
CaOtextpdftext
CeO2texttext
Fe2O3textpdftext
Fe2O3 II Rh2O3 II structuretextpdftext
Fe2O3-II Rh2O3 II structure Ono cell datatextpdftext
Fe2O3 III perovskite structuretextpdftext
Fe2O3 III perovskite structure Ono cell datatextpdftext
Fe2O3 CaIrO3 phase at 50GPatextpdftext
Fe2O3 CaIrO3 phase at 68GPatextpdftext
GeO2-CaCl2-100GPatextpdftext
GeO2-CaCl2-65GPatextpdftext
GeO2-CaCl2-68GPatextpdftext
GeO2-CaCl2-73GPatextpdftext
GeO2-CaCl2-75GPatextpdftext
GeO2-Pa3textpdftext
GeO2-aPbO2textpdftext
GeO2-quartztextpdftext
GeO2-rutiletextpdftext
MgOtextpdftext
brucite Mg(OH)2textpdftext
Mn3O4 IItextpdftext
Rh2O3IItextpdftext
Si3N4-alphatextpdftext
Si3N4-betatextpdftext
Si3N4-gammatextpdftext
SiO2-CaCl2-63GPatextpdftext
SiO2-Pa3textpdftext
SiO2-Pbcntextpdftext
SiO2-beta-quartztextpdftext
SiO2-coesitetextpdftext
SiO2-high-cristobalitetextpdftext
SiO2-low-cristobalitetextpdftext
SiO2-quartztextpdftext
SiO2-stishovite-55GPatextpdftext
SiO2-stishovitetextpdftext
SnO2-CaCl2textpdftext
SnO2-Fm3m-25GPatextpdftext
SnO2-Pa3-25GPatextpdftext
SnO2-aPbO2textpdftext
SnO2-rutiletextpdftext
TiB2textpdftext
TiO2-anatasetextpdftext
TiO2-rutiletextpdftext
ZrO2-cubictextpdftext
ZrO2-monotextpdftext
ZrO2-ortho-Itextpdftext
ZrO2-tetratextpdftext

anhydrous silicates, aluminates, germanates, titanates ...

Name of compound & phase>Intensity dataXRD pattern (Ag)Crystal data
BaSi4O9textpdftext
Ca2Al2O5textpdftext
Ca2SiO4-betatextpdftext
Ca2SiO4-gammatextpdftext
Ca3Al2Si3O12-grossulartextpdftext
CaAl2O4-CaFe2O4textpdftext
CaAl2O4-CaTi2O4textpdftext
CaGeO3-garnettextpdftext
CaGeO3-perovskitetextpdftext
CaMgSi2O6-diopsidetextpdftext
CaMgSiO4textpdftext
CaSi2O5-P1textpdftext
CaSi2O5-titanitetextpdftext
CaSiO3-perovskitetextpdftext
CaSiO3-wollastonitetextpdftext
CaSiO3IIItextpdftext
CaTiO3-perovskitetextpdftext
CaZrO3-perovskitetextpdftext
CdGeO3-garnettextpdftext
Co2SiO4-alphatextpdftext
Co2SiO4-betatextpdftext
Co2SiO4-gammatextpdftext
Fe2SiO4-fayalitetextpdftext
Fe2SiO4-gammatextpdftext
I-42d-phasetextpdftext
K2Si4O9-wadeitetextpdftext
KAlSi3O8-hollanditetextpdftext
MgAl2O4 spineltextpdftext
MgAl2O4 CaFe2O4 phase at 1bartextpdftext
MgAl2O4 CaFe2O4 phase at 33.4GPatextpdftext
Mg2GeO4 spineltextpdftext
Mg2GeO4 Sr2PbO4 phasetextpdftext
Mg2SiO4-betatextpdftext
Mg2SiO4-forsteritetextpdftext
Mg2SiO4-gammatextpdftext
Mg3Al2Si3O12-pyropetextpdftext
MgGeO3-cpxtextpdftext
MgGeO3-opxtextpdftext
MgSiO3-C2c-pxtextpdftext
MgSiO3-CaIrO3textpdftext
MgSiO3-LiNbO3textpdftext
MgSiO3-P21c-cpxtextpdftext
MgSiO3-ilmenitetextpdftext
MgSiO3-majoritetextpdftext
MgSiO3-majorite2textpdftext
MgSiO3-opxtextpdftext
MgSiO3-perovskitetextpdftext
MgSiO3-protoenstatitetextpdftext
Mn2SiO4-tephroitetextpdftext
MnSiO3-garnettextpdftext
MnSiO3-pyroxmangitetextpdftext
MnSiO3-rhodonitetextpdftext
MnTiO3-LiNbO3textpdftext
MnTiO3-perovskitetextpdftext
Na2CaSi6O14textpdftext
Na2MgSi5O12-pxtextpdftext
NaAlSi2O6-jadeitetextpdftext
NaAlSiO4-CaFe2O4textpdftext
Ni2SiO4-gammatextpdftext
SrSiO3-Itextpdftext
SrSiO3-IVtextpdftext
SrSiO3-IV2textpdftext
Zn2SiO4-Itextpdftext
Zn2SiO4-IItextpdftext
ZnGeO3-ilmenitetextpdftext
ZnSiO3-P21c-pxtextpdftext
ZnSiO3-c2c-pxtextpdftext
ZnSiO3-hpc2c-pxtextpdftext
ZnSiO3-opxtextpdftext
anhydrousBtextpdftext

Hydrous silicates and aluminates

Name of compound & phaseIntensity dataXRD pattern (Ag)Crystal data
AlSiO3OH phase eggtextpdftext
chondroditetextpdftext
clinohumitetextpdftext
hillebranditetextpdftext
phase Pitextpdftext
phaseAtextpdftext
phaseBtextpdftext
superB = phase Ctextpdftext
phaseDtextpdftext
phaseEtextpdftext
phlogopitetextpdftext
talctextpdftext
topaz-OHtextpdftext


-th since July 21th, 2005.
Masami Kanzaki ISEI 2005