X-Ray Diffraction Table |
See Help on X-Ray Diffraction.
Powder X-ray Diffraction (XRD) is one of the primary techniques used by mineralogists and solid state chemists to examine the physico-chemical make-up of unknown materials. This data is represented in a collection of single-phase X-ray powder diffraction patterns for the three most intense D values in the form of tables of interplanar spacings (D), relative intensities (I/Io), mineral name and chemical formulae
The XRD technique takes a sample of the material and places a powdered sample in a holder, then the sample is illuminated with x-rays of a fixed wave-length and the intensity of the reflected radiation is recorded using a goniometer. This data is then analyzed for the reflection angle to calculate the inter-atomic spacing (D value in Angstrom units - 10-8 cm). The intensity(I) is measured to discriminate (using I ratios) the various D spacings and the results are compared to this table to identify possible matches. Note: 2 theta (Θ) angle calculated from the Bragg Equation, 2 Θ = 2(arcsin(n λ/(2d)) where n=1
For more information about this technique, see X-Ray Analysis of a Solid or take an internet course at Birkbeck College On-line Courses. Many thanks to Frederic Biret for these data.
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D1 Å (2θ) |
I1 %) |
D2 Å (2θ) |
I2 (%) |
D3 Å (2θ) |
I3 (%) |
Mineral | Formula |
1.558(59.26) | 200 | 4.360(20.35) | 200 | 1.647(55.77) | 180 | Sudburyite | (Pd,Ni)Sb |
1.575(58.56) | 200 | 1.725(53.04) | 160 | 1.769(51.63) | 140 | Rhodium | (Rh,Pt) |
1.733(52.78) | 200 | 4.244(20.91) | 200 | 1.604(57.40) | 140 | Skaergaardite | CuPd |
2.038(44.41) | 200 | 2.162(41.74) | 150 | 3.774(23.55) | 126 | Nowackiite | Cu6Zn3As4S12 |
2.038(44.41) | 200 | 3.514(25.32) | 200 | 3.820(23.27) | 160 | Kalininite | ZnCr2S4 |
2.114(42.74) | 200 | 2.966(30.10) | 200 | 7.054(12.54) | 200 | Ustarasite | Pb(Bi,Sb)6S10 |
2.132(42.36) | 200 | 4.100(21.66) | 200 | 19.260(4.58) | 200 | Freboldite | CoSe |
2.178(41.42) | 200 | 3.692(24.08) | 200 | 4.742(18.70) | 180 | Ferdisilicite | FeSi2 |
2.240(40.23) | 200 | 5.440(16.28) | 200 | 10.880(8.12) | 200 | Arsenolamprite | As |
2.284(39.42) | 200 | 2.188(41.23) | 160 | 4.360(20.35) | 160 | Chengdeite | Ir3Fe |
2.312(38.92) | 200 | 4.000(22.21) | 180 | 2.006(45.16) | 140 | Gupeiite | Fe3Si |
2.320(38.78) | 200 | 4.040(21.98) | 200 | 2.860(31.25) | 160 | Chromferide | Fe3Cr1-x (x=0,6) |
2.326(38.68) | 200 | 4.456(19.91) | 180 | 3.864(23.00) | 140 | Isoferroplatinum | (Pt,Pd)3(Fe,Cu) |
2.390(37.60) | 200 | 4.480(19.80) | 200 | 1.594(57.79) | 180 | Tetra-auricupride | AuCu |
2.392(37.57) | 200 | 3.982(22.31) | 200 | 3.634(24.48) | 180 | Fersilicite | FeSi |
2.404(37.38) | 200 | 4.590(19.32) | 200 | 2.816(31.75) | 180 | Rustenburgite | (Pt,Pd)3Sn |
2.404(37.38) | 200 | 4.590(19.32) | 200 | 2.816(31.75) | 180 | Atokite | (Pd,Pt)3Sn |
2.440(36.80) | 200 | 4.260(20.83) | 200 | 2.700(33.15) | 120 | Osmium | (Os,Ir) |
2.598(34.49) | 200 | 4.326(20.51) | 200 | 3.058(29.18) | 160 | Khamrabaevite | (Ti,V,Fe)C |
2.612(34.30) | 200 | 9.240(9.56) | 200 | 32.000(2.76) | 200 | Perlialite | K8Tl4Al12Si24O72·20(H2O) |
2.662(33.64) | 200 | 6.140(14.41) | 200 | 3.768(23.59) | 160 | Maikainite | Cu20(Fe,Cu)6Mo2Ge6S32 |
2.669(33.55) | 200 | 4.486(19.77) | 180 | 7.032(12.58) | 180 | Baotite | Ba4(Ti,Nb)8Si4O28Cl |
2.750(32.53) | 200 | 6.460(13.70) | 200 | 7.100(12.46) | 200 | Julienite | Na2Co++(SCN)4·8(H2O) |
2.758(32.44) | 100 | 3.266(27.28) | 100 | 3.434(25.92) | 100 | Oxyvanite | V3O5 |
2.772(32.27) | 200 | 5.500(16.10) | 200 | 5.760(15.37) | 140 | Olkhonskite | (Cr+++,V+++)2Ti3O9 |
2.776(32.22) | 200 | 8.540(10.35) | 200 | 4.380(20.26) | 180 | Jeremejevite | Al6B5O15(F,OH)3 |
2.780(32.17) | 200 | 4.820(18.39) | 200 | 21.600(4.09) | 200 | Glucine | CaBe4(PO4)2(OH)4·0.5(H2O) |
2.782(32.15) | 200 | 4.780(18.55) | 174 | 5.356(16.54) | 142 | Zincostaurolite | [ ]4Zn4Al16(Al,[ ])2Si8O40[O6,(OH)2] |
2.800(31.94) | 200 | 2.980(29.96) | 200 | 4.980(17.80) | 100 | Leadamalgam | HgPb2 |
2.860(31.25) | 200 | 3.240(27.51) | 200 | 5.980(14.80) | 200 | Augite | (Ca,Na)(Mg,Fe,Al,Ti)(Si,Al)2O6 |
2.866(31.18) | 200 | 3.164(28.18) | 200 | 5.700(15.53) | 200 | Batisivite | (Ti,V,Cr)14Ba[Si2O7]O22 |
2.880(31.03) | 180 | 5.680(15.59) | 180 | 3.380(26.35) | 170 | Romanite | (Fe++,U,Pb)2(Ti,Fe+++)O4 |
2.880(31.03) | 200 | 4.280(20.74) | 200 | 4.500(19.71) | 180 | Mathiasite | (K,Ca,Sr)(Ti,Cr,Fe,Mg)21O38 |
2.900(30.81) | 200 | 4.960(17.87) | 200 | 4.086(21.73) | 180 | Bityite | CaLiAl2(AlBeSi2)O10(OH)2 |
2.970(30.06) | 200 | 19.540(4.52) | 200 | 6.340(13.96) | 200 | Brammallite | (Na,H3O)(Al,Mg,Fe)2(Si,Al)4O10[(OH)2,(H2O)] |
2.972(30.04) | 200 | 4.100(21.66) | 200 | 4.300(20.64) | 200 | Niggliite | PtSn |
2.974(30.02) | 200 | 3.186(27.98) | 200 | 5.800(15.26) | 180 | Shuiskite | Ca2(Mg,Al)(Cr,Al)2(SiO4)(Si2O7)(OH)2·(H2O) |
2.988(29.88) | 200 | 5.840(15.16) | 160 | 16.600(5.32) | 120 | Chrysocolla | (Cu,Al)2H2Si2O5(OH)4·n(H2O) |
2.990(29.86) | 200 | 2.408(37.31) | 180 | 5.660(15.64) | 140 | Luanheite | Ag3Hg |
3.006(29.70) | 200 | 5.144(17.22) | 200 | 4.914(18.04) | 140 | Preiswerkite | NaMg2Al3Si2O10(OH)2 |
3.012(29.63) | 200 | 4.970(17.83) | 200 | 2.966(30.10) | 180 | Manganoneptunite | KNa2Li(Mn,Fe++)2Ti2Si8O24 |
3.016(29.59) | 200 | 6.040(14.65) | 200 | 3.586(24.81) | 140 | Calciotantite | Ca(Ta,Nb)4O11 |
3.022(29.53) | 200 | 5.200(17.04) | 180 | 10.400(8.50) | 170 | Takeuchiite | Mg2Mn+++O2(BO3) |
3.032(29.43) | 200 | 4.326(20.51) | 200 | 6.380(13.87) | 200 | Babefphite | BaBe(PO4)(F,O) |
3.038(29.38) | 200 | 5.200(17.04) | 200 | 9.040(9.78) | 160 | Chromphyllite | (K,Ba)(Cr,Al)2[AlSi3O10](OH,F)2 |
3.040(29.36) | 200 | 9.120(9.69) | 200 | 30.800(2.87) | 200 | Nontronite | Na0.3Fe+++2(Si,Al)4O10(OH)2·n(H2O) |
3.044(29.32) | 200 | 4.820(18.39) | 200 | 6.720(13.16) | 180 | Shirokshinite | K(NaMg2)Si4O10F2 |
3.060(29.16) | 5.220(16.97) | 7.820(11.31) | Kurumsakite | (Zn,Ni,Cu)8Al8V2Si5O35·27(H2O) (?) | |||
3.060(29.16) | 200 | 9.160(9.65) | 200 | 31.600(2.79) | 160 | Hectorite | Na0,3(Mg,Li)3Si4O10(OH)2 |
3.078(28.99) | 200 | 3.608(24.65) | 200 | 5.880(15.05) | 200 | Tazheranite | CaTiZr2O8 |
3.080(28.97) | 200 | 4.700(18.87) | 120 | 5.320(16.65) | 120 | Mcgovernite | Mn9Mg4Zn2As2Si2O17(OH)14 |
3.080(28.97) | 200 | 5.160(17.17) | 200 | 5.760(15.37) | 120 | Majorite | Mg3(Fe,Al,Si)2(SiO4)3 |
3.080(28.97) | 200 | 5.340(16.59) | 200 | 30.800(2.87) | 200 | Sauconite | Na0,3Zn3(Si,Al)4O10(OH)2·4(H2O) |
3.080(28.97) | 200 | 5.160(17.17) | 200 | 5.760(15.37) | 120 | Pyrope | Mg3Al2(SiO4)3 |
3.080(28.97) | 200 | 7.180(12.32) | 200 | 8.720(10.14) | 200 | Neotocite | (Mn,Fe++)SiO3·(H2O) (?) |
3.088(28.89) | 200 | 5.112(17.33) | 200 | 5.984(14.79) | 120 | Glagolevite | NaMg6[Si3AlO10](OH,O)8·H2O |
3.096(28.81) | 200 | 3.626(24.53) | 200 | 5.880(15.05) | 200 | Lewisite | (Ca,Fe++,Na)2(Sb,Ti)2O7 |
3.100(28.77) | 200 | 5.044(17.57) | 200 | 3.610(24.64) | 184 | Sabelliite | Cu2Zn(As,Sb)O4(OH)3 |
3.104(28.74) | 200 | 3.636(24.46) | 200 | 5.900(15.00) | 200 | Uranmicrolite | (U,Ca)2(Ta,Nb)2O6(OH) |
3.148(28.33) | 200 | 5.240(16.91) | 200 | 5.840(15.16) | 180 | Calderite | (Mn++,Ca)3(Fe+++,Al)2(SiO4)3 |
3.174(28.09) | 200 | 3.680(24.16) | 200 | 6.080(14.56) | 200 | Cesstibtantite | (Cs,Na)SbTa4O12 |
3.180(28.04) | 200 | 3.600(24.71) | 200 | 4.260(20.83) | 200 | Lindsleyite | (Ba,Sr)(Ti,Cr,Fe,Mg)21O38 |
3.212(27.75) | 5.802(15.26) | 6.828(12.95) | Dessauite | (Sr,Pb)(Y,U)(Ti,Fe+++)20O38 | |||
3.218(27.70) | 200 | 6.318(14.01) | 200 | 5.266(16.82) | 160 | Cobaltaustinite | CaCo(AsO4)(OH) |
3.220(27.68) | 200 | 5.040(17.58) | 200 | 5.900(15.00) | 200 | Maghemite | gamma-Fe+++2O3 |
3.236(27.54) | 200 | 3.746(23.73) | 200 | 5.290(16.75) | 200 | Zavaritskite | BiOF |
3.240(27.51) | 200 | 4.280(20.74) | 200 | 5.900(15.00) | 200 | Bismutite | Bi2(CO3)O2 |
3.240(27.51) | 200 | 5.420(16.34) | 200 | 6.060(14.61) | 160 | Hibschite | Ca3Al2(SiO4)3-x(OH)4x(x=0.2-1.5) |
3.250(27.42) | 200 | 4.280(20.74) | 200 | 4.204(21.12) | 120 | Pseudosinhalite | Mg2Al3B2O9(OH) |
3.258(27.35) | 200 | 5.318(16.66) | 200 | 10.600(8.33) | 200 | Murdochite | PbCu6O8-x(Cl,Br)2x |
3.266(27.28) | 200 | 5.418(16.35) | 170 | 4.846(18.29) | 130 | Pyrite | FeS2 |
3.270(27.25) | 200 | 6.622(13.36) | 200 | 14.800(5.97) | 200 | Akaganeite | Fe+++(O,OH,Cl) |
3.270(27.25) | 200 | 8.000(11.05) | 196 | 4.660(19.03) | 138 | Nsutite | (Mn++++1-x)(Mn++x)(O2-2x)(OH2x) where x = 0.06-0.07 |
3.280(27.16) | 200 | 2.780(32.17) | 190 | 5.680(15.59) | 170 | Simpsonite | Al4(Ta,Nb)3O13(OH) |
3.300(27.00) | 4.300(20.64) | 4.900(18.09) | Akhtenskite | Mn++++O2 | |||
3.334(26.72) | 200 | 5.078(17.45) | 180 | 5.580(15.87) | 160 | Kimzeyite | Ca3(Zr,Ti)2(Si,Al,Fe+++)3O12 |
3.340(26.67) | 200 | 5.340(16.59) | 194 | 7.260(12.18) | 192 | Eskolaite | Cr2O3 |
3.340(26.67) | 200 | 2.840(31.47) | 120 | 4.320(20.54) | 120 | Kleberite | FeTi6O13·4(H2O) (?) |
3.344(26.63) | 200 | 3.800(23.39) | 200 | 4.880(18.16) | 200 | Malyshevite | PdCuBiS3 |
3.348(26.60) | 200 | 4.720(18.78) | 180 | 5.700(15.53) | 180 | Polydymite | NiNi2S4 |
3.354(26.55) | 200 | 5.128(17.28) | 186 | 6.280(14.09) | 182 | IMA2009-029 | Ca3Zr2(Fe+++2Si)O12 |
3.360(26.51) | 200 | 5.180(17.10) | 200 | 5.540(15.98) | 160 | Cobaltite | CoAsS |
3.360(26.51) | 200 | 3.660(24.30) | 120 | 5.740(15.42) | 100 | Fletcherite | Cu(Ni,Co)2S4 |
3.360(26.51) | 200 | 5.580(15.87) | 192 | 3.940(22.55) | 104 | Bravoite | (Fe,Ni,Co)S2 |
3.366(26.46) | 200 | 5.160(17.17) | 200 | 5.640(15.70) | 180 | Yafsoanite | Ca3Te2Zn3O12 |
3.372(26.41) | 200 | 4.962(17.86) | 160 | 4.366(20.32) | 140 | Pseudorutile | Fe+++2Ti3O9 |
3.376(26.38) | 200 | 3.022(29.53) | 120 | 5.346(16.57) | 120 | Schallerite | Mn++16[As+++O2OH][Si12O30](OH)14 |
3.380(26.35) | 200 | 3.400(26.19) | 200 | 2.870(31.14) | 180 | Davidite-(Ce) | (Ce,La)(Y,U)(Ti,Fe+++)20O38 |
3.380(26.35) | 200 | 6.420(13.78) | 160 | 4.960(17.87) | 120 | Belyankinite | Ca1-2(Ti,Zr,Nb)5O12·9(H2O) (?) |
3.384(26.31) | 80 | 4.960(17.87) | 60 | 6.420(13.78) | 40 | Manganbelyankinite | (Mn,Ca)(Ti,Nb)5O12·9(H2O) |
3.388(26.28) | 200 | 6.516(13.58) | 160 | 5.970(14.83) | 140 | Yttrobetafite-(Y) | (Y,U,Ce)2(Ti,Nb,Ta)2O6(OH) |
3.390(26.27) | 200 | 6.500(13.61) | 160 | 5.620(15.76) | 140 | Laurite | RuS2 |
3.407(26.13) | 200 | 5.158(17.18) | 180 | 5.414(16.36) | 176 | Tistarite | Ti2O3 |
3.414(26.08) | 200 | 6.560(13.49) | 200 | 5.040(17.58) | 180 | Struverite | (Ti,Ta,Fe+++)O2 |
3.420(26.03) | 200 | 7.458(11.86) | 180 | 5.418(16.35) | 140 | Natanite | Fe++Sn++++(OH)6 |
3.426(25.99) | 200 | 4.488(19.77) | 176 | 5.496(16.11) | 130 | IMA2008-060 | Mg2(BO3)(OH) |
3.426(25.99) | 200 | 4.020(22.09) | 200 | 5.380(16.46) | 180 | Maucherite | Ni11As8 |
3.440(25.88) | 200 | 4.180(21.24) | 180 | 5.840(15.16) | 100 | Gagarinite-(Y) | NaCaY(F,Cl)6 |
3.440(25.88) | 200 | 4.912(18.04) | 200 | 8.460(10.45) | 200 | Hisingerite | Fe+++2Si2O5(OH)4·2(H2O) |
3.440(25.88) | 200 | 6.520(13.57) | 180 | 5.100(17.37) | 160 | Ordonezite | ZnSb2O6 |
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