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Comparison of Structures of Inorganic Compounds and Minerals
Predicted using PM6 with X-Ray, sorted by Class (Home)

Elements

 Diamond (C)
Graphite (C)
Glitter (C)
Silicon (Si)
Sulfur (S)

Sulfides, tellurides

 Cinnabar (HgS)
Coloradoite (HgTe)
Galena (PbS)
Greenockite (CdS)
Hawleyite (CdS)
Metacinnabar (HgS)
Niningerite (MgS)
Sphalerite (ZnS)
Stibnite (Sb2S3)
Wurtzite (ZnS)

Halides 

Halite (NaCl) Sylvite (KCl)    
Lithium fluoride  Lithium chloride Lithium bromide Lithium iodide
Sodium fluoride Sodium chloride Sodium bromide Sodium iodide
Potassium fluoride Potassium chloride Potassium bromide Potassium iodide
Rubidium fluoride Rubidium chloride Rubidium bromide Rubidium iodide
Cesium fluoride Cesium chloride Cesium bromide Cesium iodide
Calcium iodide (CaI2)
Carnallite (KMg(H2O)6Cl3)
Chloromagnesite (MgCl2)
Cryolite (Na3AlF6)
Fluoride (CaF2)
Frankdicksonite (BaF2)
Hydrophilite(CaCl2)
Magnesium dibromide (MgBr2)
Magnesium diiodide (MgI2)
Trisodium hexachlorotitanate(III) (Na3TiCl6)
Neighborite (NaMgF3)
Sellaite (MgF2)
Oxides, hydroxides Anatase (TiO2)
Arkalite (ZrO2)
Claudetite (As2O3)
Barium oxide (BaO)
Brookite (TiO2)
Brucite (Mg(OH)2)
Cassiterite (SnO2)
Chrysoberyl ((BeO)(Al2O3))
Corundum (Al2O3)
Diaspore (AlO(OH))
Gibbsite (Al(OH)3)
Ice-2 Ice-3 Ice-5 Ice-6 Ice-7 Ice-11 Ice-14 Ice-Ih  (H2O)
Lime (CaO)
Orthoboric acid (B(OH)3)
Lead oxide (PbO)
Lead oxide (PbO2)
Periclase (MgO)
Perovskite (CaTiO3)
Rutile (TiO2)
Spinel (MgAl2O4)
Zincite (ZnO)
Carbonates

(CO3)2-

Calcite (CaCO3)
Aragonite (CaCO3)
Dawsonite ((Na2O)(Al2O3)(CO2)2(H2O)2)
Dolomite (CaMg(CO3)2)
Hanksite (KCl)2(Na2O)22(SO3)18(CO2)4
Huntite (CaMg3(CO3)4)
Ikaite ((CaO)(CO2)(H2O)6)
Kalicinite(KHCO3)
Natrite (Na2CO3.H2O)
Otavite (CdCO3)
Rhodochrosite (MnCO3)
Smithsonite (ZnCO3)
Strontianite (SrCO3)
Sulfates
(SO4)2-

Aluminite (Al2SO6.9H2O)
Alunite (Al3K(SO4)2.6(OH)
Anglesite (PbSO4)
Anhydrite (CaSO4)
Arkanite (K2SO4)
Barite (BaSO4)
Celestine (SrSO4)
Epsomite (MgSO4.7(H2O))
Glauberite (CaNaSO4)
Gypsum (CaSO4.2H2O)
Hanksite (KCl)2(Na2O)22(SO3)18(CO2)4
Hexahydrite (MgSO4.6(H2O))
Langbeinite (K2Ca2(SO4)3)
Leonite (K2Mg(SO4)2.4(H2O))
Thenardite (Na2SO4)
Zinkosite_(ZnSO4)

(XO4)n-:
(PO4)3-  (VO4)3- (CrO4)2- (WO4)2-		 Apatite (Ca5(PO4)3F)
Bobierrite (Mg3(PO4)2.8H2O)
Descloizite (PbZn(VO4)(OH))
Ferberite (FeWO4)
Sodalite (AlPO4)
Tarapacaite (K2CrO4)
Wulfenite (PbMoO4)
ZrW2O8
Borates, nitrates, etc Boracite ((MgO)5(MgCl2)(B2O3)7)
Danburite ((CaO)(B2O3)(SiO2)2)
Ammonium nitrate (NH4NO3)
Niter (KNO3)
Parahilgardite ((CaO)2(B2O3)5(Na2O).2(H2O))
Soda Niter (NaNO3)
Ulexite ((Na2O)(CaO)2(B2O3)5(H2O)16)

Silicates 

Lithium disilicate (Li2Si2O5) (Which family?)
Paracelsian (SrGa2Si2O8)
Quartz group: SiO2 a Crystobalite (SiO2)
 a Quartz (SiO2)
b Quartz (SiO2)
Chabazite (SiO2)
Stishovite (SiO2)
Nesosilicates: (SiO4)4- Andalusite (Al2SiO5)
Cr2SiO4
Euclase ((BeO)2(Al2O3)(SiO2)2(H2O))
Olivine: Forsterite (Mg2SiO4)
Garnet: Garnet (Al2O3(CaO)3(SiO2)3)
Kyanite (Al2SiO5)
Garnet: Pyrope ((Al2O3)(MgO)3(SiO2)3)
Sillimanite (Al2SiO5)
Titanite (CaTiSiO5)
Topaz (Al2SiO4F2)
Willemite (Zn2SiO4)
Zircon (ZrSiO4)
Sorosilicates:
(Si2O7)6-

(Si3O10)8-

 Akermanite (Ca2MgSi2O7)
Bertrandite ((BeO)4(SiO2)2(H2O))
Hardystonite ((CaO)2(ZnO)(SiO2)2)
Hemimorphite (H2Zn2SiO5)
Lawsonite ((Na2O)(Al2O3)(SiO2)3.(H2O))
Rosenhahnite (H2Ca3Si3O10)
Tanzanite ((CaO)4(Al2O3)3(SiO2)6(H2O))
Thortveitite (Sc2Si2O7)
Cyclosilicates: (Si3O9)6- Benitoite ((BaO)(TiO2)(SiO2)3)
Cyclosilicates: (Si6O18)12- Aquamarine ((NaOH)(Al2O3)(BeO)3(SiO2)6)
Beryl ((Al2O3)(BeO)3(SiO2)6)
Dravite  ((Na2O)3(MgO)6(TiO2)12(Al2O3)18(B2O3)9(SiO2)18)
Kanemite (Na2O)(SiO2)4.7(H2O)
Tectosilicates: (Si3O8)4-, etc Feldspars: Albite (AlNaSi3O8)
Pyroxines: Diopside (MgCaSiO4)
Feldspathoid: Nepheline ((KNa3O2)(Al2O3)2(SiO2)4)
Feldspathoid: Sodalite ((Na2O)3(NaCl)2(Al2O3)3(SiO2)6)
Inosilicate
(chains)		 Amphibole: Cummingtonite ((MgO)7(SiO2)8(H2O)
Orthopyroxene: Enstatite (MgSiO3)
Pyroxene: Jade ((Na2O)(Al2O3)(SiO2)2)
Pyroxene: Johannsenite (CaMnSi2O6)
Pyroxene:  Kosmochlor (Si2CrNaO6)
Spodumene ((LiAl(SiO3)2)
Amphibole: Tremolite (CaO)2(MgO)5(SiO2)8(H2O)
Wollastonite (CaSiO3)
Phyllosilicates Apophyllite ((Na2O)(CaO)8(SiO2)16(H2O)15)
Clay: Chorite ((MgO)10(Al2O3)3(SiO2)4(H2O)9)  
Clay: Kaolinite ((Al2O3)(SiO2)2.2(H2O))
Talc: Pyrophyllite (AlSi2O5(OH))
Talc: Talc (MgO)3(SiO2)4(H2O)
Zeolite Mordenite (AlNaO2)(SiO2)11)
Thomsonite (Na2O)(CaO)4(Al2O3)5(SiO2)10(H2O)12
III-V, II-VI, and related binaries Boron nitride (BN)
Aluminum nitride (AlN)
Aluminum phosphide (AlP)
Aluminum arsenide (AlSb)
Aluminum antimonide (AlSb)
Cadmium telluride (CdTe)
Gallium arsenide (GaAs)
Indium arsenide (InAs)
Lead selenide (PbSe)
Lead telluride (PbTe)
Moissanite (SiC)
Silicon carbide (SiC)
Stilleite (ZnSe)
Exotics Whewellite (Ca(Ox)(H2O))
Zincochromite_(ZnCr2O4)


Copyright 2006, Stewart Computational Chemistry.