Global Parameters

Number of used phases: 4

Number of variables: 19
Number of constraints: 4
Zero shift/ °2Theta: -0,014(4)
Specimen displacement/ mm : 0,000000
Profile function: Pseudo Voigt
Background: Polynomial
R (expected)/ %: 4,24124
R (profile)/ %: 11,40244
R (weighted profile)/ %: 16,20385
GOF: 14,59660
d-statistic: 0,07814
U standard: 0,000000
V standard: 0,000000
W standard: 0,010000

Relevant parameters of Quartz low

Structure and profile data:
Formula sum: O6,00Si3,00
Formula mass/ g/mol: 180,2529
Density (calculated)/ g/cm3 2,6282
F(000): 90,0000
Weight fraction/ %: 63,3(2)
Space group (No.): P 31 2 1 (152)
Lattice parameters:
a/ Ĺ: 4,9274(9)
b/ Ĺ: 4,9274(9)
c/ Ĺ: 5,416(2)
alpha/ °: 90
beta/ °: 90
gamma/ °: 120
V/ 106 pm3 113,87130
Overall displacement parameter: 0,000000
Extinction: 0,000000
Flat Plate Absorption Correction: 0,000000
Porosity: 0,000000
Roughness: 0,000000
Fitting mode: Structure Fit
U: 0,000000
V: 0,000000
W: 0,046(2)
Preferred orientation direction/ hkl: 0,00 0,00 1,00
Preferred orientation parameter: 1,10(2)
Asymmetry parameter 1: 0,000000
Asymmetry parameter 2: 0,000000
Peak shape:
parameter 1: 0,600000
parameter 2: 0,000000
parameter 3: 0,000000
R (Bragg)/ %: 4,93034

Occupancy, atomic fract. coordinates and Biso for Quartz low

Atom Wyck. s.o.f. x y z B/ 10^4

pm^2
O1 6c 1,000000 0,414200 0,146200 0,119000 1,500179
SI1 3a 1,000000 0,530300 0,000000 0,333333 1,737049

Relevant parameters of Hematite

Structure and profile data:
Formula sum: O18,00Fe12,00
Formula mass/ g/mol: 958,1532
Density (calculated)/ g/cm3 5,3470
F(000): 456,0000
Weight fraction/ %: 8,3(4)
Space group (No.): R -3 c (167)
Lattice parameters:
a/ Ĺ: 5,0133(7)
b/ Ĺ: 5,0133(7)
c/ Ĺ: 13,669(3)
alpha/ °: 90
beta/ °: 90
gamma/ °: 120
V/ 106 pm3 297,51760
Overall displacement parameter: 0,000000
Extinction: 0,000000
Flat Plate Absorption Correction: 0,000000
Porosity: 0,000000
Roughness: 0,000000
Fitting mode: Structure Fit
U: 0,000000
V: 0,000000
W: 0,010000
Preferred orientation direction/ hkl: 0,00 0,00 1,00
Preferred orientation parameter: 1,000000
Asymmetry parameter 1: 0,000000
Asymmetry parameter 2: 0,000000
Peak shape:
parameter 1: 0,600000
parameter 2: 0,000000
parameter 3: 0,000000
R (Bragg)/ %: 4,81649

Occupancy, atomic fract. coordinates and Biso for Hematite

Atom Wyck. s.o.f. x y z B/ 10^4

pm^2
O1 18e 1,000000 0,305100 0,000000 0,250000 0,510000
FE1 12c 1,000000 0,000000 0,000000 0,144830 0,560000

Relevant parameters of Indialite

Structure and profile data:
Formula sum: O36,00Fe1,28Mg2,72Si10,08Al7,92
Formula mass/ g/mol: 1210,3680
Density (calculated)/ g/cm3 2,5756
F(000): 598,0000
Weight fraction/ %: 13,7(7)
Space group (No.): P 6/m c c (192)
Lattice parameters:
a/ Ĺ: 9,831(3)
b/ Ĺ: 9,831(3)
c/ Ĺ: 9,322(4)
alpha/ °: 90
beta/ °: 90
gamma/ °: 120
V/ 106 pm3 780,24870
Overall displacement parameter: 0,000000
Extinction: 0,000000
Flat Plate Absorption Correction: 0,000000
Porosity: 0,000000
Roughness: 0,000000
Fitting mode: Structure Fit
U: 0,000000
V: 0,000000
W: 0,010000
Preferred orientation direction/ hkl: 0,00 0,00 1,00
Preferred orientation parameter: 1,000000
Asymmetry parameter 1: 0,000000
Asymmetry parameter 2: 0,000000
Peak shape:
parameter 1: 0,600000
parameter 2: 0,000000
parameter 3: 0,000000
R (Bragg)/ %: 10,96189

Occupancy, atomic fract. coordinates and Biso for Indialite

Atom Wyck. s.o.f. x y z B/ 10^4

pm^2
O1 12l 1,000000 0,309300 0,078800 0,000000 0,500000
O2 24m 1,000000 0,135700 0,485100 0,144500 0,500000
FE1 4c 0,320000 0,333333 0,666667 0,250000 0,500000
MG1 4c 0,680000 0,333333 0,666667 0,250000 0,500000
SI1 12l 0,700000 0,105900 0,372700 0,000000 0,500000
AL1 12l 0,300000 0,105900 0,372700 0,000000 0,500000
SI2 6f 0,280000 0,500000 0,000000 0,250000 0,500000
AL2 6f 0,720000 0,500000 0,000000 0,250000 0,500000

Relevant parameters of Hercynite

Structure and profile data:
Formula sum: O32,00Mg2,32Fe6,00Al15,36
Formula mass/ g/mol: 1317,8860
Density (calculated)/ g/cm3 4,0856
F(000): 639,5200
Weight fraction/ %: 14,6(6)
Space group (No.): F d -3 m (227)
Lattice parameters:
a/ Ĺ: 8,1209(7)
b/ Ĺ: 8,1209(7)
c/ Ĺ: 8,1209(7)
alpha/ °: 90
beta/ °: 90
gamma/ °: 90
V/ 106 pm3 535,55580
Overall displacement parameter: 0,000000
Extinction: 0,000000
Flat Plate Absorption Correction: 0,000000
Porosity: 0,000000
Roughness: 0,000000
Fitting mode: Structure Fit
U: 0,000000
V: 0,000000
W: 0,010000
Preferred orientation direction/ hkl: 0,00 0,00 1,00
Preferred orientation parameter: 1,000000
Asymmetry parameter 1: 0,000000
Asymmetry parameter 2: 0,000000
Peak shape:
parameter 1: 0,600000
parameter 2: 0,000000
parameter 3: 0,000000
R (Bragg)/ %: 7,20990

Occupancy, atomic fract. coordinates and Biso for Hercynite

Atom Wyck. s.o.f. x y z B/ 10^4

pm^2
O1 32e 1,000000 0,237450 0,237450 0,237450 0,813255
MG1 16c 0,055000 0,000000 0,000000 0,000000 0,450054
FE1 16c 0,040000 0,000000 0,000000 0,000000 0,450054
FE2 16c 0,040000 0,000000 0,000000 0,000000 0,450054
AL1 16c 0,855000 0,000000 0,000000 0,000000 0,450054
MG2 8b 0,180000 0,375000 0,375000 0,375000 0,663237
FE3 8b 0,100000 0,375000 0,375000 0,375000 0,663237
FE4 8b 0,490000 0,375000 0,375000 0,375000 0,663237
AL2 8b 0,210000 0,375000 0,375000 0,375000 0,663237