File 1 : Z:\instruments-archive\XRD-current\Austin\MCTeCO\ML_Barksdale_20240607_1_AMF-ZTO_T3_1hr.raw
Range Number : 1
R-Values
Rexp : 2.10 Rwp : 4.83 Rp : 3.28 GOF : 2.29
Rexp`: 5.79 Rwp`: 13.28 Rp` : 13.53 DW : 0.71
Quantitative Analysis - Rietveld
Phase 1 : Zincospiroffite 96.26(3) %
Phase 2 : Structure 3.509(17) %
Phase 3 : Structure 0.23(3) %
Background
Chebychev polynomial, Coefficient 0 1806(3)
1 -1352(5)
2 323(5)
3 102(5)
4 5(4)
5 -163(4)
6 140(4)
7 -61(4)
8 -29(4)
9 13(3)
10 -8(3)
Instrument
Primary radius (mm) 200.5
Secondary radius (mm) 200.5
Linear PSD 2Th angular range (°) 3
FDS angle (°) 0.6
Simple axial model (mm) 5.42(13)
Additional convolutions
Lorentzian, Tan(Th) 0.088(16)
Corrections
Zero error 0.292(15)
Specimen displacement 0.56(3)
LP Factor 0
Miscellaneous
Convolution Steps 3
Start X 12
Finish X 60
Structure 1
Phase name Zincospiroffite
R-Bragg 0.714
Spacegroup C2/c
Scale 0.0000821(4)
Cell Mass 2566(5)
Cell Volume (Ã…^3) 766.15(3)
Wt% - Rietveld 96.26(3)
Double-Voigt|Approach
Cry size Lorentzian 240(20)
Cry size Gaussian 500(200)
k: 1 LVol-IB (nm) 137(16)
k: 0.89 LVol-FWHM (nm) 180(30)
Crystal Linear Absorption Coeff. (1/cm) 962.58(14)
Crystal Density (g/cm^3) 5.562(12)
Preferred Orientation Spherical Harmonics
Order 8
y00 1
y20 -0.114(12)
y22m -0.034(10)
y22p -0.233(9)
y40 0.079(14)
y42m 0.029(10)
y42p -0.000(10)
y44m -0.021(9)
y44p -0.030(14)
y60 -0.064(14)
y62m 0.007(12)
y62p -0.056(10)
y64m 0.011(9)
y64p -0.042(11)
y66m 0.062(12)
y66p -0.017(13)
y80 0.016(19)
y82m 0.039(14)
y82p -0.013(16)
y84m -0.014(10)
y84p -0.043(14)
y86m -0.010(9)
y86p -0.014(13)
y88m -0.104(14)
y88p -0.014(15)
PV_TCHZ peak type
U 0.0283(10)
V -0.0235(8)
W 0.0044(2)
Z 0
X 0.011(2)
Y 0
Lattice parameters
a (Ã…) 12.6807(3)
b (Ã…) 5.20054(14)
c (Ã…) 11.7825(3)
beta (°) 99.591(2)
Site Np x y z Atom Occ Beq
Zn1 8 0.2711(5) 0.2911(12) 0.1542(6) Zn 1.000(11) 0.3(2)
Te1 4 0.50000 0.6381(8) 0.25000 Te 1.000(7) 0.54(17)
Te2 8 0.3633(2) 0.3041(6) 0.4452(3) Te 1.000(7) 0.05(13)
O1 8 0.4211(19) 0.404(6) 0.145(2) O 1.00(5) 1.5(10)
O2 8 0.387(2) 0.625(5) 0.361(3) O 1.00(3) 0.6(9)
O3 8 0.307(2) 0.125(5) 0.305(2) O 1.00(4) 0.7(9)
O4 8 0.237(2) 0.503(5) 0.463(2) O 1.00(4) 0.6(10)
Structure 2
Phase name Structure
R-Bragg 0.629
Spacegroup Pbca
Scale 0.0000053(4)
Cell Mass 1930(50)
Cell Volume (Ã…^3) 574.3(6)
Wt% - Rietveld 3.509(17)
Strain
Strain L 0.23(10)
e0 0.0005(5)
Crystal Linear Absorption Coeff. (1/cm) 886.7(16)
Crystal Density (g/cm^3) 5.57(14)
Lattice parameters
a (Ã…) 7.331(3)
b (Ã…) 6.360(4)
c (Ã…) 12.316(8)
Site Np x y z Atom Occ Beq
Zn1 8 0.101(8) 0.115(14) 0.410(4) Zn 1.00(6) 0.1(18)
Te1 8 0.066(4) 0.078(7) 0.146(3) Te 1.00(3) 0.1(8)
O1 8 0.41(4) 0.20(5) 0.22(2) O 1.0(4) 0(11)
O2 8 0.04(4) 0.34(4) 0.07(2) O 1.0(3) 0(10)
O3 8 0.16(3) 0.47(4) 0.41(2) O 1.0(4) 0(10)
Structure 3
Phase name Structure
R-Bragg 0.658
Spacegroup P41212
Scale 0.0000019(2)
Cell Mass 1100(200)
Cell Volume (Ã…^3) 176.1(2)
Wt% - Rietveld 0.23(3)
Crystal Linear Absorption Coeff. (1/cm) 2580(20)
Crystal Density (g/cm^3) 11(2)
Lattice parameters
a (Ã…) 4.810(2)
c (Ã…) 7.611(6)
Site Np x y z Atom Occ Beq
Te1 8 0.05(2) 0.03(3) 0.00000 Te 1.0(17) 0(3)
O1 8 0.14(17) 0.26(14) 0.19(15) O 1.0(17) 0(40)