Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106030023/av5063sup1.cif |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Least-squares matrix: full | 2747 data points |
Rp = 0.103 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 79.4 #6 (sig-2) = -2.2 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.045 | 23 parameters |
Rexp = 0.042 | 0 restraints |
R(F2) = 0.29515 | (Δ/σ)max = 0.09 |
χ2 = 1.124 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 0.862339 2: -0.465586 3: 0.283545 4: -2.745340E-02 5: -3.904440E-02 6: 8.986940E-02 7: -9.800730E-02 8: 0.106108 9: -7.535790E-0210: 5.115290E-02 |
FeF3 | V = 312.12 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 5.1979 (4) Å | ?, ? × ? × ? mm |
c = 13.339 (2) Å |
Least-squares matrix: full | 2747 data points |
Rp = 0.103 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 79.4 #6 (sig-2) = -2.2 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.045 | 23 parameters |
Rexp = 0.042 | 0 restraints |
R(F2) = 0.29515 | (Δ/σ)max = 0.09 |
χ2 = 1.124 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 0.862339 2: -0.465586 3: 0.283545 4: -2.745340E-02 5: -3.904440E-02 6: 8.986940E-02 7: -9.800730E-02 8: 0.106108 9: -7.535790E-0210: 5.115290E-02 |
FeF3 | V = 312.12 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 5.1979 (4) Å | ?, ? × ? × ? mm |
c = 13.339 (2) Å |
Rp = 0.103 | χ2 = 1.124 |
Rwp = 0.045 | 2747 data points |
Rexp = 0.042 | 23 parameters |
R(F2) = 0.29515 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
Fe | 0.0 | 0.0 | 0.0 | 0.0024 (7)* | |
F | 0.4122 (7) | 0.0 | 0.75 | 0.0092 (8)* |
Fe—Fi | 1.9223 (9) | F—Fx | 2.7165 (18) |
Fe—Fii | 1.9223 (9) | F—Fxi | 2.7165 (18) |
Fe—Fiii | 1.9223 (9) | F—Fxii | 2.7165 (18) |
Fe—Fiv | 1.9223 (9) | F—Fxiii | 3.168 (4) |
Fe—Fv | 1.9223 (9) | F—Fxiv | 2.7207 (7) |
Fe—Fvi | 1.9223 (9) | F—Fxv | 2.7207 (7) |
F—Fevii | 1.9223 (9) | F—Fxvi | 3.168 (4) |
F—Feviii | 1.9223 (9) | F—Fxvii | 2.7207 (7) |
F—Fix | 2.7165 (18) | F—Fxviii | 2.7207 (7) |
Fxix—Fe—Fxx | 89.91 (3) | Fxx—Fe—Fvi | 90.09 (3) |
Fxix—Fe—Fxxi | 89.91 (3) | Fxxi—Fe—Fiv | 90.09 (3) |
Fxix—Fe—Fiv | 180.0 | Fxxi—Fe—Fv | 90.09 (3) |
Fxix—Fe—Fv | 90.09 (3) | Fxxi—Fe—Fvi | 179.972 |
Fxix—Fe—Fvi | 90.09 (3) | Fiv—Fe—Fv | 89.91 (3) |
Fxx—Fe—Fxxi | 89.91 (3) | Fiv—Fe—Fvi | 89.91 (3) |
Fxx—Fe—Fiv | 90.09 (3) | Fv—Fe—Fvi | 89.91 (3) |
Fxx—Fe—Fv | 179.9657 | Fevii—F—Feviii | 152.5 (2) |
Symmetry codes: (i) y−x+1/3, y−1/3, z−5/6; (ii) −y+1/3, −x+2/3, z−5/6; (iii) x−2/3, x−y−1/3, z−5/6; (iv) x−1/3, y+1/3, z−2/3; (v) −y−1/3, x−y−2/3, z−2/3; (vi) y−x+2/3, −x+1/3, z−2/3; (vii) x+1/3, y−1/3, z+2/3; (viii) y−x+2/3, y+1/3, z+5/6; (ix) −y, x−y−1, z; (x) −y+1, x−y, z; (xi) y−x+1, −x, z; (xii) y−x+1, −x+1, z; (xiii) y−x+1/3, y−1/3, z+1/6; (xiv) −y+1/3, −x+2/3, z+1/6; (xv) x+1/3, x−y−1/3, z+1/6; (xvi) y−x+2/3, y+1/3, z−1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) x−1/3, x−y−2/3, z−1/6; (xix) y−x+1/3, y−1/3, z−17/6; (xx) −y+1/3, −x+2/3, z−17/6; (xxi) x−2/3, x−y−1/3, z−17/6. |
CW | V = 20.73 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | Neutron radiation, λ = ? Å |
a = 2.9034 (12) Å | ?, ? × ? × ? mm |
c = 2.840 (2) Å |
Least-squares matrix: full | 2747 data points |
Rp = 0.103 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 79.4 #6 (sig-2) = -2.2 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.045 | 23 parameters |
Rexp = 0.042 | 0 restraints |
R(F2) = 0.29515 | (Δ/σ)max = 0.09 |
χ2 = 1.124 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 0.862339 2: -0.465586 3: 0.283545 4: -2.745340E-02 5: -3.904440E-02 6: 8.986940E-02 7: -9.800730E-02 8: 0.106108 9: -7.535790E-0210: 5.115290E-02 |
CW | V = 20.73 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | Neutron radiation, λ = ? Å |
a = 2.9034 (12) Å | ?, ? × ? × ? mm |
c = 2.840 (2) Å |
Rp = 0.103 | χ2 = 1.124 |
Rwp = 0.045 | 2747 data points |
Rexp = 0.042 | 23 parameters |
R(F2) = 0.29515 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
W(1) | 0.0 | 0.0 | 0.0 | 0.025* | |
C(2) | 0.6667 | 0.3333 | 0.5 | 0.025* |
Ni | V = 44.56 (9) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | Neutron radiation, λ = ? Å |
a = 3.545 (2) Å | ?, ? × ? × ? mm |
Least-squares matrix: full | 2747 data points |
Rp = 0.103 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 79.4 #6 (sig-2) = -2.2 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.045 | 23 parameters |
Rexp = 0.042 | 0 restraints |
R(F2) = 0.29515 | (Δ/σ)max = 0.09 |
χ2 = 1.124 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 0.862339 2: -0.465586 3: 0.283545 4: -2.745340E-02 5: -3.904440E-02 6: 8.986940E-02 7: -9.800730E-02 8: 0.106108 9: -7.535790E-0210: 5.115290E-02 |
Ni | V = 44.56 (9) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | Neutron radiation, λ = ? Å |
a = 3.545 (2) Å | ?, ? × ? × ? mm |
Rp = 0.103 | χ2 = 1.124 |
Rwp = 0.045 | 2747 data points |
Rexp = 0.042 | 23 parameters |
R(F2) = 0.29515 | 0 restraints |
x | y | z | Uiso*/Ueq | ||
NI(1) | 0.0 | 0.0 | 0.0 | 0.025* |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Rp = 0.103 | 2747 data points |
Rwp = 0.045 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 79.4 #6 (sig-2) = -2.2 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.042 | |
R(F2) = 0.29515 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 0.862339 2: -0.465586 3: 0.283545 4: -2.745340E-02 5: -3.904440E-02 6: 8.986940E-02 7: -9.800730E-02 8: 0.106108 9: -7.535790E-0210: 5.115290E-02 |
χ2 = NOT FOUND |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 302.36 (5) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 5.1145 (5) Å | ?, ? × ? × ? mm |
c = 13.347 (2) Å |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 302.36 (5) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 5.1145 (5) Å | ?, ? × ? × ? mm |
c = 13.347 (2) Å |
x | y | z | Uiso*/Ueq | ||
Fe | 0.0 | 0.0 | 0.0 | 0.0021 (7)* | |
F | 0.3940 (7) | 0.0 | 0.75 | 0.0069 (9)* |
Fe—Fi | 1.9264 (10) | F—Fx | 2.724 (2) |
Fe—Fii | 1.9264 (10) | F—Fxi | 2.724 (2) |
Fe—Fiii | 1.9264 (10) | F—Fxii | 2.724 (2) |
Fe—Fiv | 1.9264 (10) | F—Fxiii | 3.049 (3) |
Fe—Fv | 1.9264 (10) | F—Fxiv | 2.7244 (8) |
Fe—Fvi | 1.9264 (10) | F—Fxv | 2.7244 (8) |
F—Fevii | 1.9264 (10) | F—Fxvi | 3.049 (3) |
F—Feviii | 1.9264 (10) | F—Fxvii | 2.7244 (8) |
F—Fix | 2.724 (2) | F—Fxviii | 2.7244 (8) |
Fxix—Fe—Fxx | 90.00 (3) | Fxx—Fe—Fvi | 90.00 (3) |
Fxix—Fe—Fxxi | 90.00 (3) | Fxxi—Fe—Fiv | 90.00 (3) |
Fxix—Fe—Fiv | 180.0 | Fxxi—Fe—Fv | 90.00 (3) |
Fxix—Fe—Fv | 90.00 (3) | Fxxi—Fe—Fvi | 180.0 |
Fxix—Fe—Fvi | 90.00 (3) | Fiv—Fe—Fv | 90.00 (3) |
Fxx—Fe—Fxxi | 90.00 (3) | Fiv—Fe—Fvi | 90.00 (3) |
Fxx—Fe—Fiv | 90.00 (3) | Fv—Fe—Fvi | 90.00 (3) |
Fxx—Fe—Fv | 179.9802 | Fevii—F—Feviii | 147.3 (2) |
Symmetry codes: (i) y−x+1/3, y−1/3, z−5/6; (ii) −y+1/3, −x+2/3, z−5/6; (iii) x−2/3, x−y−1/3, z−5/6; (iv) x−1/3, y+1/3, z−2/3; (v) −y−1/3, x−y−2/3, z−2/3; (vi) y−x+2/3, −x+1/3, z−2/3; (vii) x+1/3, y−1/3, z+2/3; (viii) y−x+2/3, y+1/3, z+5/6; (ix) −y, x−y−1, z; (x) −y+1, x−y, z; (xi) y−x+1, −x, z; (xii) y−x+1, −x+1, z; (xiii) y−x+1/3, y−1/3, z+1/6; (xiv) −y+1/3, −x+2/3, z+1/6; (xv) x+1/3, x−y−1/3, z+1/6; (xvi) y−x+2/3, y+1/3, z−1/6; (xvii) −y+2/3, −x+1/3, z−1/6; (xviii) x−1/3, x−y−2/3, z−1/6; (xix) y−x+1/3, y−1/3, z−17/6; (xx) −y+1/3, −x+2/3, z−17/6; (xxi) x−2/3, x−y−1/3, z−17/6. |
CW | V = 20.65 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.9036 (17) Å | ?, ? × ? × ? mm |
c = 2.828 (3) Å |
Rp = 0.106 | 2747 data points |
Rwp = 0.045 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 162.4 #6 (sig-2) = -4.7 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.045 | |
R(F2) = 0.26384 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 0.999950 2: -0.641422 3: 0.401990 4: -0.108656 5: 1.327650E-02 6: 4.188310E-02 7: -6.220690E-02 8: 7.292760E-02 9: -5.199040E-0210: 3.724820E-02 |
χ2 = NOT FOUND |
CW | V = 20.65 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.9036 (17) Å | ?, ? × ? × ? mm |
c = 2.828 (3) Å |
x | y | z | Uiso*/Ueq | ||
W(1) | 0.0 | 0.0 | 0.0 | 0.025* | |
C(2) | 0.6667 | 0.3333 | 0.5 | 0.025* |
Ni | V = 44.36 (9) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.540 (2) Å | ?, ? × ? × ? mm |
Rp = 0.106 | 2747 data points |
Rwp = 0.045 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 162.4 #6 (sig-2) = -4.7 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.045 | |
R(F2) = 0.26384 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 0.999950 2: -0.641422 3: 0.401990 4: -0.108656 5: 1.327650E-02 6: 4.188310E-02 7: -6.220690E-02 8: 7.292760E-02 9: -5.199040E-0210: 3.724820E-02 |
χ2 = NOT FOUND |
Ni | V = 44.36 (9) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.540 (2) Å | ?, ? × ? × ? mm |
x | y | z | Uiso*/Ueq | ||
NI(1) | 0.0 | 0.0 | 0.0 | 0.025* |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Rp = 0.106 | 2747 data points |
Rwp = 0.045 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 162.4 #6 (sig-2) = -4.7 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.045 | |
R(F2) = 0.26384 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 0.999950 2: -0.641422 3: 0.401990 4: -0.108656 5: 1.327650E-02 6: 4.188310E-02 7: -6.220690E-02 8: 7.292760E-02 9: -5.199040E-0210: 3.724820E-02 |
χ2 = NOT FOUND |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 291.14 (5) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 5.0094 (5) Å | ?, ? × ? × ? mm |
c = 13.397 (2) Å |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 291.14 (5) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 5.0094 (5) Å | ?, ? × ? × ? mm |
c = 13.397 (2) Å |
x | y | z | Uiso*/Ueq | ||
Fe | 0.0 | 0.0 | 0.0 | 0.0049 (9)* | |
F | 0.3805 (7) | 0.0 | 0.75 | 0.0059 (8)* |
Fe—Fi | 1.9225 (11) | F—Fxi | 2.711 (2) |
Fe—Fii | 1.9225 (11) | F—Fxii | 3.301 (6) |
Fe—Fiii | 1.9225 (11) | F—Fxiii | 2.711 (2) |
Fe—Fiv | 1.9225 (11) | F—Fxiv | 2.711 (2) |
Fe—Fv | 1.9225 (11) | F—Fxv | 2.964 (3) |
Fe—Fvi | 1.9225 (11) | F—Fxvi | 2.7268 (8) |
F—Fevii | 1.9225 (11) | F—Fxvii | 2.7268 (8) |
F—Feviii | 1.9225 (11) | F—Fxviii | 2.964 (3) |
F—Fix | 2.711 (2) | F—Fxix | 2.7268 (8) |
F—Fx | 3.301 (6) | F—Fxx | 2.7268 (8) |
Fxxi—Fe—Fxxii | 89.67 (3) | Fxxii—Fe—Fvi | 90.33 (3) |
Fxxi—Fe—Fxxiii | 89.67 (3) | Fxxiii—Fe—Fiv | 90.33 (3) |
Fxxi—Fe—Fiv | 180.0 | Fxxiii—Fe—Fv | 90.33 (3) |
Fxxi—Fe—Fv | 90.33 (3) | Fxxiii—Fe—Fvi | 179.9802 |
Fxxi—Fe—Fvi | 90.33 (3) | Fiv—Fe—Fv | 89.67 (3) |
Fxxii—Fe—Fxxiii | 89.67 (3) | Fiv—Fe—Fvi | 89.67 (3) |
Fxxii—Fe—Fiv | 90.33 (3) | Fv—Fe—Fvi | 89.67 (3) |
Fxxii—Fe—Fv | 180.0 | Fevii—F—Feviii | 143.7 (2) |
Symmetry codes: (i) y−x+1/3, y−1/3, z−5/6; (ii) −y+1/3, −x+2/3, z−5/6; (iii) x−2/3, x−y−1/3, z−5/6; (iv) x−1/3, y+1/3, z−2/3; (v) −y−1/3, x−y−2/3, z−2/3; (vi) y−x+2/3, −x+1/3, z−2/3; (vii) x+1/3, y−1/3, z+2/3; (viii) y−x+2/3, y+1/3, z+5/6; (ix) −y, x−y−1, z; (x) −y, x−y, z; (xi) −y+1, x−y, z; (xii) y−x, −x, z; (xiii) y−x+1, −x, z; (xiv) y−x+1, −x+1, z; (xv) y−x+1/3, y−1/3, z+1/6; (xvi) −y+1/3, −x+2/3, z+1/6; (xvii) x+1/3, x−y−1/3, z+1/6; (xviii) y−x+2/3, y+1/3, z−1/6; (xix) −y+2/3, −x+1/3, z−1/6; (xx) x−1/3, x−y−2/3, z−1/6; (xxi) y−x+1/3, y−1/3, z−17/6; (xxii) −y+1/3, −x+2/3, z−17/6; (xxiii) x−2/3, x−y−1/3, z−17/6. |
CW | V = 20.66 (2) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.904 (2) Å | ?, ? × ? × ? mm |
c = 2.829 (4) Å |
Rp = 0.097 | 2747 data points |
Rwp = 0.046 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 151.0 #6 (sig-2) = -2.6 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 221.3 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.046 | |
R(F2) = 0.28285 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.01633 2: -0.576731 3: 0.323129 4: -1.925780E-02 5: -3.931610E-02 6: 7.727120E-02 7: -8.217560E-02 8: 8.816140E-02 9: -5.634890E-0210: 4.355020E-02 |
χ2 = NOT FOUND |
CW | V = 20.66 (2) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.904 (2) Å | ?, ? × ? × ? mm |
c = 2.829 (4) Å |
x | y | z | Uiso*/Ueq | ||
W(1) | 0.0 | 0.0 | 0.0 | 0.025* | |
C(2) | 0.6667 | 0.3333 | 0.5 | 0.025* |
Ni | V = 44.21 (9) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.536 (3) Å | ?, ? × ? × ? mm |
Rp = 0.097 | 2747 data points |
Rwp = 0.046 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 151.0 #6 (sig-2) = -2.6 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 221.3 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.046 | |
R(F2) = 0.28285 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.01633 2: -0.576731 3: 0.323129 4: -1.925780E-02 5: -3.931610E-02 6: 7.727120E-02 7: -8.217560E-02 8: 8.816140E-02 9: -5.634890E-0210: 4.355020E-02 |
χ2 = NOT FOUND |
Ni | V = 44.21 (9) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.536 (3) Å | ?, ? × ? × ? mm |
x | y | z | Uiso*/Ueq | ||
NI(1) | 0.0 | 0.0 | 0.0 | 0.025* |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Rp = 0.097 | 2747 data points |
Rwp = 0.046 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 151.0 #6 (sig-2) = -2.6 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 221.3 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.046 | |
R(F2) = 0.28285 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.01633 2: -0.576731 3: 0.323129 4: -1.925780E-02 5: -3.931610E-02 6: 7.727120E-02 7: -8.217560E-02 8: 8.816140E-02 9: -5.634890E-0210: 4.355020E-02 |
χ2 = NOT FOUND |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 286.32 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.9636 (5) Å | ?, ? × ? × ? mm |
c = 13.419 (2) Å |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 286.32 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.9636 (5) Å | ?, ? × ? × ? mm |
c = 13.419 (2) Å |
x | y | z | Uiso*/Ueq | ||
FE | 0.0 | 0.0 | 0.0 | 0.0056 (8)* | |
F | 0.3744 (6) | 0.0 | 0.75 | 0.0043 (7)* |
FE—Fi | 1.9215 (11) | F—Fxi | 2.707 (2) |
FE—Fii | 1.9215 (11) | F—Fxii | 3.219 (6) |
FE—Fiii | 1.9215 (11) | F—Fxiii | 2.707 (2) |
FE—Fiv | 1.9215 (11) | F—Fxiv | 2.707 (2) |
FE—Fv | 1.9215 (11) | F—Fxv | 2.929 (3) |
FE—Fvi | 1.9215 (11) | F—Fxvi | 2.7283 (8) |
F—FEvii | 1.9216 (11) | F—Fxvii | 2.7283 (8) |
F—FEviii | 1.9216 (11) | F—Fxviii | 2.929 (3) |
F—Fix | 2.707 (2) | F—Fxix | 2.7283 (8) |
F—Fx | 3.219 (6) | F—Fxx | 2.7283 (8) |
Fxxi—FE—Fxxii | 89.54 (3) | Fxxii—FE—Fvi | 90.46 (3) |
Fxxi—FE—Fxxiii | 89.54 (3) | Fxxiii—FE—Fiv | 90.46 (3) |
Fxxi—FE—Fiv | 180.0 | Fxxiii—FE—Fv | 90.46 (3) |
Fxxi—FE—Fv | 90.46 (3) | Fxxiii—FE—Fvi | 180.0 |
Fxxi—FE—Fvi | 90.46 (3) | Fiv—FE—Fv | 89.54 (3) |
Fxxii—FE—Fxxiii | 89.54 (3) | Fiv—FE—Fvi | 89.54 (3) |
Fxxii—FE—Fiv | 90.46 (3) | Fv—FE—Fvi | 89.54 (3) |
Fxxii—FE—Fv | 179.972 | FEvii—F—FEviii | 142.13 (18) |
Symmetry codes: (i) y−x+1/3, y−1/3, z−5/6; (ii) −y+1/3, −x+2/3, z−5/6; (iii) x−2/3, x−y−1/3, z−5/6; (iv) x−1/3, y+1/3, z−2/3; (v) −y−1/3, x−y−2/3, z−2/3; (vi) y−x+2/3, −x+1/3, z−2/3; (vii) x+1/3, y−1/3, z+2/3; (viii) y−x+2/3, y+1/3, z+5/6; (ix) −y, x−y−1, z; (x) −y, x−y, z; (xi) −y+1, x−y, z; (xii) y−x, −x, z; (xiii) y−x+1, −x, z; (xiv) y−x+1, −x+1, z; (xv) y−x+1/3, y−1/3, z+1/6; (xvi) −y+1/3, −x+2/3, z+1/6; (xvii) x+1/3, x−y−1/3, z+1/6; (xviii) y−x+2/3, y+1/3, z−1/6; (xix) −y+2/3, −x+1/3, z−1/6; (xx) x−1/3, x−y−2/3, z−1/6; (xxi) y−x+1/3, y−1/3, z−17/6; (xxii) −y+1/3, −x+2/3, z−17/6; (xxiii) x−2/3, x−y−1/3, z−17/6. |
CW | V = 20.67 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.9017 (18) Å | ?, ? × ? × ? mm |
c = 2.834 (3) Å |
Rp = 0.100 | 2747 data points |
Rwp = 0.042 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 180.0 #6 (sig-2) = -7.0 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.041 | |
R(F2) = 0.28955 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.12045 2: -0.566810 3: 0.317567 4: 6.475660E-03 5: -5.661420E-02 6: 8.503980E-02 7: -9.194330E-02 8: 0.103632 9: -6.994270E-0210: 5.183800E-02 |
χ2 = NOT FOUND |
CW | V = 20.67 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.9017 (18) Å | ?, ? × ? × ? mm |
c = 2.834 (3) Å |
x | y | z | Uiso*/Ueq | ||
W(1) | 0.0 | 0.0 | 0.0 | 0.025* | |
C(2) | 0.6667 | 0.3333 | 0.5 | 0.025* |
Ni | V = 44.09 (10) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.533 (3) Å | ?, ? × ? × ? mm |
Rp = 0.100 | 2747 data points |
Rwp = 0.042 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 180.0 #6 (sig-2) = -7.0 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.041 | |
R(F2) = 0.28955 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.12045 2: -0.566810 3: 0.317567 4: 6.475660E-03 5: -5.661420E-02 6: 8.503980E-02 7: -9.194330E-02 8: 0.103632 9: -6.994270E-0210: 5.183800E-02 |
χ2 = NOT FOUND |
Ni | V = 44.09 (10) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.533 (3) Å | ?, ? × ? × ? mm |
x | y | z | Uiso*/Ueq | ||
NI(1) | 0.0 | 0.0 | 0.0 | 0.025* |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Rp = 0.100 | 2747 data points |
Rwp = 0.042 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 0.0 #5 (sig-1) = 180.0 #6 (sig-2) = -7.0 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.041 | |
R(F2) = 0.28955 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.12045 2: -0.566810 3: 0.317567 4: 6.475660E-03 5: -5.661420E-02 6: 8.503980E-02 7: -9.194330E-02 8: 0.103632 9: -6.994270E-0210: 5.183800E-02 |
χ2 = NOT FOUND |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 281.44 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.9190 (5) Å | ?, ? × ? × ? mm |
c = 13.431 (2) Å |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 281.44 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.9190 (5) Å | ?, ? × ? × ? mm |
c = 13.431 (2) Å |
x | y | z | Uiso*/Ueq | ||
FE | 0.0 | 0.0 | 0.0 | 0.0043 (7)* | |
F | 0.3675 (7) | 0.0 | 0.75 | 0.0040 (7)* |
FE—Fi | 1.9219 (11) | F—Fxi | 2.706 (2) |
FE—Fii | 1.9219 (11) | F—Fxii | 3.131 (6) |
FE—Fiii | 1.9219 (11) | F—Fxiii | 2.706 (2) |
FE—Fiv | 1.9219 (11) | F—Fxiv | 2.706 (2) |
FE—Fv | 1.9219 (11) | F—Fxv | 2.892 (3) |
FE—Fvi | 1.9219 (11) | F—Fxvi | 2.7297 (8) |
F—FEvii | 1.9219 (11) | F—Fxvii | 2.7297 (8) |
F—FEviii | 1.9219 (11) | F—Fxviii | 2.892 (3) |
F—Fix | 2.706 (2) | F—Fxix | 2.7297 (8) |
F—Fx | 3.131 (6) | F—Fxx | 2.7297 (8) |
Fxxi—FE—Fxxii | 89.50 (3) | Fxxii—FE—Fvi | 90.50 (3) |
Fxxi—FE—Fxxiii | 89.50 (3) | Fxxiii—FE—Fiv | 90.50 (3) |
Fxxi—FE—Fiv | 180.0 | Fxxiii—FE—Fv | 90.50 (3) |
Fxxi—FE—Fv | 90.50 (3) | Fxxiii—FE—Fvi | 179.9802 |
Fxxi—FE—Fvi | 90.50 (3) | Fiv—FE—Fv | 89.50 (3) |
Fxxii—FE—Fxxiii | 89.50 (3) | Fiv—FE—Fvi | 89.50 (3) |
Fxxii—FE—Fiv | 90.50 (3) | Fv—FE—Fvi | 89.50 (3) |
Fxxii—FE—Fv | 179.9802 | FEvii—F—FEviii | 140.37 (18) |
Symmetry codes: (i) y−x+1/3, y−1/3, z−5/6; (ii) −y+1/3, −x+2/3, z−5/6; (iii) x−2/3, x−y−1/3, z−5/6; (iv) x−1/3, y+1/3, z−2/3; (v) −y−1/3, x−y−2/3, z−2/3; (vi) y−x+2/3, −x+1/3, z−2/3; (vii) x+1/3, y−1/3, z+2/3; (viii) y−x+2/3, y+1/3, z+5/6; (ix) −y, x−y−1, z; (x) −y, x−y, z; (xi) −y+1, x−y, z; (xii) y−x, −x, z; (xiii) y−x+1, −x, z; (xiv) y−x+1, −x+1, z; (xv) y−x+1/3, y−1/3, z+1/6; (xvi) −y+1/3, −x+2/3, z+1/6; (xvii) x+1/3, x−y−1/3, z+1/6; (xviii) y−x+2/3, y+1/3, z−1/6; (xix) −y+2/3, −x+1/3, z−1/6; (xx) x−1/3, x−y−2/3, z−1/6; (xxi) y−x+1/3, y−1/3, z−17/6; (xxii) −y+1/3, −x+2/3, z−17/6; (xxiii) x−2/3, x−y−1/3, z−17/6. |
CW | V = 20.62 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.8960 (18) Å | ?, ? × ? × ? mm |
c = 2.839 (3) Å |
Rp = 0.082 | 2747 data points |
Rwp = 0.039 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 167.4 #6 (sig-2) = -7.5 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.037 | |
R(F2) = 0.24244 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.27354 2: -0.641453 3: 0.373433 4: -3.081770E-02 5: -1.354470E-02 6: 4.263820E-02 7: -5.432090E-02 8: 7.848960E-02 9: -5.755310E-0210: 5.191840E-02 |
χ2 = NOT FOUND |
CW | V = 20.62 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.8960 (18) Å | ?, ? × ? × ? mm |
c = 2.839 (3) Å |
x | y | z | Uiso*/Ueq | ||
W(1) | 0.0 | 0.0 | 0.0 | 0.025* | |
C(2) | 0.6667 | 0.3333 | 0.5 | 0.025* |
Ni | V = 44.04 (11) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.532 (3) Å | ?, ? × ? × ? mm |
Rp = 0.082 | 2747 data points |
Rwp = 0.039 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 167.4 #6 (sig-2) = -7.5 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.037 | |
R(F2) = 0.24244 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.27354 2: -0.641453 3: 0.373433 4: -3.081770E-02 5: -1.354470E-02 6: 4.263820E-02 7: -5.432090E-02 8: 7.848960E-02 9: -5.755310E-0210: 5.191840E-02 |
χ2 = NOT FOUND |
Ni | V = 44.04 (11) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.532 (3) Å | ?, ? × ? × ? mm |
x | y | z | Uiso*/Ueq | ||
NI(1) | 0.0 | 0.0 | 0.0 | 0.025* |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Rp = 0.082 | 2747 data points |
Rwp = 0.039 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 167.4 #6 (sig-2) = -7.5 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.037 | |
R(F2) = 0.24244 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.27354 2: -0.641453 3: 0.373433 4: -3.081770E-02 5: -1.354470E-02 6: 4.263820E-02 7: -5.432090E-02 8: 7.848960E-02 9: -5.755310E-0210: 5.191840E-02 |
χ2 = NOT FOUND |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 272.68 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.8400 (4) Å | ?, ? × ? × ? mm |
c = 13.4413 (19) Å |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 272.68 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.8400 (4) Å | ?, ? × ? × ? mm |
c = 13.4413 (19) Å |
x | y | z | Uiso*/Ueq | ||
FE | 0.0 | 0.0 | 0.0 | 0.0018 (6)* | |
F | 0.3592 (7) | 0.0 | 0.75 | 0.0034 (6)* |
FE—Fi | 1.9160 (12) | F—Fxi | 2.692 (3) |
FE—Fii | 1.9160 (12) | F—Fxii | 3.011 (6) |
FE—Fiii | 1.9160 (12) | F—Fxiii | 2.692 (3) |
FE—Fiv | 1.9160 (12) | F—Fxiv | 2.692 (3) |
FE—Fv | 1.9160 (12) | F—Fxv | 2.844 (3) |
FE—Fvi | 1.9160 (12) | F—Fxvi | 2.7267 (9) |
F—FEvii | 1.9160 (12) | F—Fxvii | 2.7267 (9) |
F—FEviii | 1.9160 (12) | F—Fxviii | 2.844 (3) |
F—Fix | 2.692 (3) | F—Fxix | 2.7267 (9) |
F—Fx | 3.011 (6) | F—Fxx | 2.7267 (9) |
Fxxi—FE—Fxxii | 89.27 (4) | Fxxii—FE—Fvi | 90.73 (4) |
Fxxi—FE—Fxxiii | 89.27 (4) | Fxxiii—FE—Fiv | 90.73 (4) |
Fxxi—FE—Fiv | 180.0 | Fxxiii—FE—Fv | 90.73 (4) |
Fxxi—FE—Fv | 90.73 (4) | Fxxiii—FE—Fvi | 180.0 |
Fxxi—FE—Fvi | 90.73 (4) | Fiv—FE—Fv | 89.27 (4) |
Fxxii—FE—Fxxiii | 89.27 (4) | Fiv—FE—Fvi | 89.27 (4) |
Fxxii—FE—Fiv | 90.73 (4) | Fv—FE—Fvi | 89.27 (4) |
Fxxii—FE—Fv | 179.972 | FEvii—F—FEviii | 138.34 (19) |
Symmetry codes: (i) y−x+1/3, y−1/3, z−5/6; (ii) −y+1/3, −x+2/3, z−5/6; (iii) x−2/3, x−y−1/3, z−5/6; (iv) x−1/3, y+1/3, z−2/3; (v) −y−1/3, x−y−2/3, z−2/3; (vi) y−x+2/3, −x+1/3, z−2/3; (vii) x+1/3, y−1/3, z+2/3; (viii) y−x+2/3, y+1/3, z+5/6; (ix) −y, x−y−1, z; (x) −y, x−y, z; (xi) −y+1, x−y, z; (xii) y−x, −x, z; (xiii) y−x+1, −x, z; (xiv) y−x+1, −x+1, z; (xv) y−x+1/3, y−1/3, z+1/6; (xvi) −y+1/3, −x+2/3, z+1/6; (xvii) x+1/3, x−y−1/3, z+1/6; (xviii) y−x+2/3, y+1/3, z−1/6; (xix) −y+2/3, −x+1/3, z−1/6; (xx) x−1/3, x−y−2/3, z−1/6; (xxi) y−x+1/3, y−1/3, z−17/6; (xxii) −y+1/3, −x+2/3, z−17/6; (xxiii) x−2/3, x−y−1/3, z−17/6. |
CW | V = 20.62 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.8991 (16) Å | ?, ? × ? × ? mm |
c = 2.834 (3) Å |
Rp = 0.079 | 2747 data points |
Rwp = 0.037 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 208.8 #6 (sig-2) = -5.1 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.034 | |
R(F2) = 0.24249 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.39976 2: -0.770287 3: 0.444593 4: -6.963490E-02 5: 1.768300E-02 6: 1.364410E-02 7: -4.449150E-02 8: 7.241690E-02 9: -5.538780E-0210: 5.271460E-02 |
χ2 = NOT FOUND |
CW | V = 20.62 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.8991 (16) Å | ?, ? × ? × ? mm |
c = 2.834 (3) Å |
x | y | z | Uiso*/Ueq | ||
W(1) | 0.0 | 0.0 | 0.0 | 0.025* | |
C(2) | 0.6667 | 0.3333 | 0.5 | 0.025* |
Ni | V = 44.04 (9) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.532 (2) Å | ?, ? × ? × ? mm |
Rp = 0.079 | 2747 data points |
Rwp = 0.037 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 208.8 #6 (sig-2) = -5.1 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.034 | |
R(F2) = 0.24249 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.39976 2: -0.770287 3: 0.444593 4: -6.963490E-02 5: 1.768300E-02 6: 1.364410E-02 7: -4.449150E-02 8: 7.241690E-02 9: -5.538780E-0210: 5.271460E-02 |
χ2 = NOT FOUND |
Ni | V = 44.04 (9) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.532 (2) Å | ?, ? × ? × ? mm |
x | y | z | Uiso*/Ueq | ||
NI(1) | 0.0 | 0.0 | 0.0 | 0.025* |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Rp = 0.079 | 2747 data points |
Rwp = 0.037 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 208.8 #6 (sig-2) = -5.1 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.034 | |
R(F2) = 0.24249 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.39976 2: -0.770287 3: 0.444593 4: -6.963490E-02 5: 1.768300E-02 6: 1.364410E-02 7: -4.449150E-02 8: 7.241690E-02 9: -5.538780E-0210: 5.271460E-02 |
χ2 = NOT FOUND |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 264.61 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.7683 (5) Å | ?, ? × ? × ? mm |
c = 13.439 (2) Å |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 264.61 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.7683 (5) Å | ?, ? × ? × ? mm |
c = 13.439 (2) Å |
x | y | z | Uiso*/Ueq | ||
FE | 0.0 | 0.0 | 0.0 | 0.0033 (6)* | |
F | 0.3527 (9) | 0.0 | 0.75 | 0.0033 (6)* |
FE—Fi | 1.9085 (16) | F—Fxi | 2.677 (3) |
FE—Fii | 1.9085 (16) | F—Fxii | 2.913 (8) |
FE—Fiii | 1.9085 (16) | F—Fxiii | 2.677 (3) |
FE—Fiv | 1.9085 (16) | F—Fxiv | 2.677 (3) |
FE—Fv | 1.9085 (16) | F—Fxv | 2.805 (3) |
FE—Fvi | 1.9085 (16) | F—Fxvi | 2.7211 (12) |
F—FEvii | 1.9085 (16) | F—Fxvii | 2.7211 (12) |
F—FEviii | 1.9085 (16) | F—Fxviii | 2.805 (3) |
F—Fix | 2.677 (3) | F—Fxix | 2.7211 (12) |
F—Fx | 2.913 (8) | F—Fxx | 2.7211 (12) |
Fxxi—FE—Fxxii | 89.05 (5) | Fxxii—FE—Fvi | 90.95 (5) |
Fxxi—FE—Fxxiii | 89.05 (5) | Fxxiii—FE—Fiv | 90.95 (5) |
Fxxi—FE—Fiv | 180.0 | Fxxiii—FE—Fv | 90.95 (5) |
Fxxi—FE—Fv | 90.95 (5) | Fxxiii—FE—Fvi | 180.0 |
Fxxi—FE—Fvi | 90.95 (5) | Fiv—FE—Fv | 89.05 (5) |
Fxxii—FE—Fxxiii | 89.05 (5) | Fiv—FE—Fvi | 89.05 (5) |
Fxxii—FE—Fiv | 90.95 (5) | Fv—FE—Fvi | 89.05 (5) |
Fxxii—FE—Fv | 180.0 | FEvii—F—FEviii | 136.8 (2) |
Symmetry codes: (i) y−x+1/3, y−1/3, z−5/6; (ii) −y+1/3, −x+2/3, z−5/6; (iii) x−2/3, x−y−1/3, z−5/6; (iv) x−1/3, y+1/3, z−2/3; (v) −y−1/3, x−y−2/3, z−2/3; (vi) y−x+2/3, −x+1/3, z−2/3; (vii) x+1/3, y−1/3, z+2/3; (viii) y−x+2/3, y+1/3, z+5/6; (ix) −y, x−y−1, z; (x) −y, x−y, z; (xi) −y+1, x−y, z; (xii) y−x, −x, z; (xiii) y−x+1, −x, z; (xiv) y−x+1, −x+1, z; (xv) y−x+1/3, y−1/3, z+1/6; (xvi) −y+1/3, −x+2/3, z+1/6; (xvii) x+1/3, x−y−1/3, z+1/6; (xviii) y−x+2/3, y+1/3, z−1/6; (xix) −y+2/3, −x+1/3, z−1/6; (xx) x−1/3, x−y−2/3, z−1/6; (xxi) y−x+1/3, y−1/3, z−17/6; (xxii) −y+1/3, −x+2/3, z−17/6; (xxiii) x−2/3, x−y−1/3, z−17/6. |
CW | V = 20.53 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.8934 (16) Å | ?, ? × ? × ? mm |
c = 2.832 (2) Å |
Rp = 0.081 | 2747 data points |
Rwp = 0.038 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 210.2 #6 (sig-2) = 5.3 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.035 | |
R(F2) = 0.30356 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.33312 2: -0.766770 3: 0.483998 4: -0.114707 5: 6.608370E-02 6: -1.277430E-02 7: -1.974060E-02 8: 6.375160E-02 9: -5.186990E-0210: 5.432470E-02 |
χ2 = NOT FOUND |
CW | V = 20.53 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.8934 (16) Å | ?, ? × ? × ? mm |
c = 2.832 (2) Å |
x | y | z | Uiso*/Ueq | ||
W(1) | 0.0 | 0.0 | 0.0 | 0.025* | |
C(2) | 0.6667 | 0.3333 | 0.5 | 0.025* |
Ni | V = 43.80 (8) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.525 (2) Å | ?, ? × ? × ? mm |
Rp = 0.081 | 2747 data points |
Rwp = 0.038 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 210.2 #6 (sig-2) = 5.3 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.035 | |
R(F2) = 0.30356 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.33312 2: -0.766770 3: 0.483998 4: -0.114707 5: 6.608370E-02 6: -1.277430E-02 7: -1.974060E-02 8: 6.375160E-02 9: -5.186990E-0210: 5.432470E-02 |
χ2 = NOT FOUND |
Ni | V = 43.80 (8) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.525 (2) Å | ?, ? × ? × ? mm |
x | y | z | Uiso*/Ueq | ||
NI(1) | 0.0 | 0.0 | 0.0 | 0.025* |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Rp = 0.081 | 2747 data points |
Rwp = 0.038 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 210.2 #6 (sig-2) = 5.3 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.035 | |
R(F2) = 0.30356 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.33312 2: -0.766770 3: 0.483998 4: -0.114707 5: 6.608370E-02 6: -1.277430E-02 7: -1.974060E-02 8: 6.375160E-02 9: -5.186990E-0210: 5.432470E-02 |
χ2 = NOT FOUND |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 258.76 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.7202 (5) Å | ?, ? × ? × ? mm |
c = 13.411 (2) Å |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 258.76 (4) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.7202 (5) Å | ?, ? × ? × ? mm |
c = 13.411 (2) Å |
x | y | z | Uiso*/Ueq | ||
FE | 0.0 | 0.0 | 0.0 | 0.0021 (6)* | |
F | 0.3483 (10) | 0.0 | 0.75 | 0.0032 (6)* |
FE—Fi | 1.9023 (17) | F—Fxi | 2.666 (4) |
FE—Fii | 1.9023 (17) | F—Fxii | 2.847 (8) |
FE—Fiii | 1.9023 (17) | F—Fxiii | 2.666 (4) |
FE—Fiv | 1.9023 (17) | F—Fxiv | 2.666 (4) |
FE—Fv | 1.9023 (17) | F—Fxv | 2.777 (3) |
FE—Fvi | 1.9023 (17) | F—Fxvi | 2.7139 (13) |
F—FEvii | 1.9023 (17) | F—Fxvii | 2.7139 (13) |
F—FEviii | 1.9023 (17) | F—Fxviii | 2.777 (3) |
F—Fix | 2.666 (4) | F—Fxix | 2.7139 (13) |
F—Fx | 2.847 (8) | F—Fxx | 2.7139 (13) |
Fxxi—FE—Fxxii | 88.99 (5) | Fxxii—FE—Fvi | 91.01 (5) |
Fxxi—FE—Fxxiii | 88.99 (5) | Fxxiii—FE—Fiv | 91.01 (5) |
Fxxi—FE—Fiv | 180.0 | Fxxiii—FE—Fv | 91.01 (5) |
Fxxi—FE—Fv | 91.01 (5) | Fxxiii—FE—Fvi | 179.9802 |
Fxxi—FE—Fvi | 91.01 (5) | Fiv—FE—Fv | 88.99 (5) |
Fxxii—FE—Fxxiii | 88.99 (5) | Fiv—FE—Fvi | 88.99 (5) |
Fxxii—FE—Fiv | 91.01 (5) | Fv—FE—Fvi | 88.99 (5) |
Fxxii—FE—Fv | 180.0 | FEvii—F—FEviii | 135.8 (3) |
Symmetry codes: (i) y−x+1/3, y−1/3, z−5/6; (ii) −y+1/3, −x+2/3, z−5/6; (iii) x−2/3, x−y−1/3, z−5/6; (iv) x−1/3, y+1/3, z−2/3; (v) −y−1/3, x−y−2/3, z−2/3; (vi) y−x+2/3, −x+1/3, z−2/3; (vii) x+1/3, y−1/3, z+2/3; (viii) y−x+2/3, y+1/3, z+5/6; (ix) −y, x−y−1, z; (x) −y, x−y, z; (xi) −y+1, x−y, z; (xii) y−x, −x, z; (xiii) y−x+1, −x, z; (xiv) y−x+1, −x+1, z; (xv) y−x+1/3, y−1/3, z+1/6; (xvi) −y+1/3, −x+2/3, z+1/6; (xvii) x+1/3, x−y−1/3, z+1/6; (xviii) y−x+2/3, y+1/3, z−1/6; (xix) −y+2/3, −x+1/3, z−1/6; (xx) x−1/3, x−y−2/3, z−1/6; (xxi) y−x+1/3, y−1/3, z−17/6; (xxii) −y+1/3, −x+2/3, z−17/6; (xxiii) x−2/3, x−y−1/3, z−17/6. |
CW | V = 20.43 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.8890 (16) Å | ?, ? × ? × ? mm |
c = 2.827 (3) Å |
Rp = 0.087 | 2747 data points |
Rwp = 0.038 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 246.7 #6 (sig-2) = 1.3 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.036 | |
R(F2) = 0.28986 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.26519 2: -0.702498 3: 0.458007 4: -0.114477 5: 8.517160E-02 6: -1.627920E-02 7: -1.941530E-02 8: 6.629250E-02 9: -5.173830E-0210: 5.679710E-02 |
χ2 = NOT FOUND |
CW | V = 20.43 (1) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.8890 (16) Å | ?, ? × ? × ? mm |
c = 2.827 (3) Å |
x | y | z | Uiso*/Ueq | ||
W(1) | 0.0 | 0.0 | 0.0 | 0.025* | |
C(2) | 0.6667 | 0.3333 | 0.5 | 0.025* |
Ni | V = 43.64 (9) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.521 (2) Å | ?, ? × ? × ? mm |
Rp = 0.087 | 2747 data points |
Rwp = 0.038 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 246.7 #6 (sig-2) = 1.3 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.036 | |
R(F2) = 0.28986 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.26519 2: -0.702498 3: 0.458007 4: -0.114477 5: 8.517160E-02 6: -1.627920E-02 7: -1.941530E-02 8: 6.629250E-02 9: -5.173830E-0210: 5.679710E-02 |
χ2 = NOT FOUND |
Ni | V = 43.64 (9) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.521 (2) Å | ?, ? × ? × ? mm |
x | y | z | Uiso*/Ueq | ||
NI(1) | 0.0 | 0.0 | 0.0 | 0.025* |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Rp = 0.087 | 2747 data points |
Rwp = 0.038 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 246.7 #6 (sig-2) = 1.3 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.036 | |
R(F2) = 0.28986 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.26519 2: -0.702498 3: 0.458007 4: -0.114477 5: 8.517160E-02 6: -1.627920E-02 7: -1.941530E-02 8: 6.629250E-02 9: -5.173830E-0210: 5.679710E-02 |
χ2 = NOT FOUND |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 254.27 (5) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.6866 (6) Å | ?, ? × ? × ? mm |
c = 13.368 (3) Å |
Least-squares matrix: full | ? data points |
Rp = ? | 23 parameters |
Rwp = ? | 0 restraints |
Rexp = ? | (Δ/σ)max = 0.09 |
χ2 = 1.124 |
FeF3 | V = 254.27 (5) Å3 |
Mr = 112.84 | Z = 6 |
Trigonal, R3cH | Neutron radiation, λ = ? Å |
a = 4.6866 (6) Å | ?, ? × ? × ? mm |
c = 13.368 (3) Å |
x | y | z | Uiso*/Ueq | ||
FE | 0.0 | 0.0 | 0.0 | 0.0024 (7)* | |
F | 0.3441 (12) | 0.0 | 0.75 | 0.0038 (7)* |
FE—Fi | 1.899 (2) | F—Fxi | 2.663 (5) |
FE—Fii | 1.899 (2) | F—Fxii | 2.794 (10) |
FE—Fiii | 1.899 (2) | F—Fxiii | 2.663 (5) |
FE—Fiv | 1.899 (2) | F—Fxiv | 2.663 (5) |
FE—Fv | 1.899 (2) | F—Fxv | 2.752 (4) |
FE—Fvi | 1.899 (2) | F—Fxvi | 2.7069 (16) |
F—FEvii | 1.899 (2) | F—Fxvii | 2.7069 (16) |
F—FEviii | 1.899 (2) | F—Fxviii | 2.752 (4) |
F—Fix | 2.663 (5) | F—Fxix | 2.7069 (16) |
F—Fx | 2.794 (10) | F—Fxx | 2.7069 (16) |
Fxxi—FE—Fxxii | 89.06 (7) | Fxxii—FE—Fvi | 90.94 (7) |
Fxxi—FE—Fxxiii | 89.06 (7) | Fxxiii—FE—Fiv | 90.94 (7) |
Fxxi—FE—Fiv | 180.0 | Fxxiii—FE—Fv | 90.94 (7) |
Fxxi—FE—Fv | 90.94 (7) | Fxxiii—FE—Fvi | 179.972 |
Fxxi—FE—Fvi | 90.94 (7) | Fiv—FE—Fv | 89.06 (7) |
Fxxii—FE—Fxxiii | 89.06 (7) | Fiv—FE—Fvi | 89.06 (7) |
Fxxii—FE—Fiv | 90.94 (7) | Fv—FE—Fvi | 89.06 (7) |
Fxxii—FE—Fv | 180.0 | FEvii—F—FEviii | 134.8 (3) |
Symmetry codes: (i) y−x+1/3, y−1/3, z−5/6; (ii) −y+1/3, −x+2/3, z−5/6; (iii) x−2/3, x−y−1/3, z−5/6; (iv) x−1/3, y+1/3, z−2/3; (v) −y−1/3, x−y−2/3, z−2/3; (vi) y−x+2/3, −x+1/3, z−2/3; (vii) x+1/3, y−1/3, z+2/3; (viii) y−x+2/3, y+1/3, z+5/6; (ix) −y, x−y−1, z; (x) −y, x−y, z; (xi) −y+1, x−y, z; (xii) y−x, −x, z; (xiii) y−x+1, −x, z; (xiv) y−x+1, −x+1, z; (xv) y−x+1/3, y−1/3, z+1/6; (xvi) −y+1/3, −x+2/3, z+1/6; (xvii) x+1/3, x−y−1/3, z+1/6; (xviii) y−x+2/3, y+1/3, z−1/6; (xix) −y+2/3, −x+1/3, z−1/6; (xx) x−1/3, x−y−2/3, z−1/6; (xxi) y−x+1/3, y−1/3, z−17/6; (xxii) −y+1/3, −x+2/3, z−17/6; (xxiii) x−2/3, x−y−1/3, z−17/6. |
CW | V = 20.41 (2) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.890 (2) Å | ?, ? × ? × ? mm |
c = 2.821 (3) Å |
Rp = 0.106 | 2747 data points |
Rwp = 0.045 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 344.4 #6 (sig-2) = 5.0 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.046 | |
R(F2) = 0.24144 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.06461 2: -0.702974 3: 0.508391 4: -0.215034 5: 0.164136 6: -7.607920E-02 7: 2.711370E-02 8: 2.275550E-02 9: -2.394710E-0210: 4.058810E-02 |
χ2 = NOT FOUND |
CW | V = 20.41 (2) Å3 |
Mr = 195.86 | Z = 1 |
Hexagonal, P6m2 | ? radiation, λ = ? Å |
a = 2.890 (2) Å | ?, ? × ? × ? mm |
c = 2.821 (3) Å |
x | y | z | Uiso*/Ueq | ||
W(1) | 0.0 | 0.0 | 0.0 | 0.025* | |
C(2) | 0.6667 | 0.3333 | 0.5 | 0.025* |
Ni | V = 43.59 (12) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.519 (3) Å | ?, ? × ? × ? mm |
Rp = 0.106 | 2747 data points |
Rwp = 0.045 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 344.4 #6 (sig-2) = 5.0 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.046 | |
R(F2) = 0.24144 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.06461 2: -0.702974 3: 0.508391 4: -0.215034 5: 0.164136 6: -7.607920E-02 7: 2.711370E-02 8: 2.275550E-02 9: -2.394710E-0210: 4.058810E-02 |
χ2 = NOT FOUND |
Ni | V = 43.59 (12) Å3 |
Mr = 58.71 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.519 (3) Å | ?, ? × ? × ? mm |
x | y | z | Uiso*/Ueq | ||
NI(1) | 0.0 | 0.0 | 0.0 | 0.025* |
? | β = ?° |
Mr = ? | γ = ?° |
?, ? | V = ? Å3 |
a = ? Å | Z = ? |
b = ? Å | ? radiation, λ = ? Å |
c = ? Å | ?, ? × ? × ? mm |
α = ?° |
Rp = 0.106 | 2747 data points |
Rwp = 0.045 | Profile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3485 #2 (bet-0) = 0.055218 #3 (bet-1) = 0.008437 #4 (sig-0) = 30.0 #5 (sig-1) = 344.4 #6 (sig-2) = 5.0 #7 (gam-0) = 1.80 #8 (gam-1) = 14.16 #9 (gam-2) = 0.59 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 178.1 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.3289 #2 (bet-0) = 0.056006 #3 (bet-1) = 0.007423 #4 (sig-0) = 0.0 #5 (sig-1) = 473.7 #6 (sig-2) = 2.0 #7 (gam-0) = 0.97 #8 (gam-1) = 4.48 #9 (gam-2) = 0.00 #10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00 #13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000 #16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000 #19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0010 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rexp = 0.046 | |
R(F2) = 0.24144 | Background function: GSAS Background function number 2 with 10 terms. Cosine Fourier series 1: 1.06461 2: -0.702974 3: 0.508391 4: -0.215034 5: 0.164136 6: -7.607920E-02 7: 2.711370E-02 8: 2.275550E-02 9: -2.394710E-0210: 4.058810E-02 |
χ2 = NOT FOUND |
Experimental details
(FE37143_publ) | (FE37143_overall) | (FE37143_phase_1) | (FE37143_phase_2) | |
Crystal data | ||||
Chemical formula | ? | ? | FeF3 | CW |
Mr | ? | ? | 112.84 | 195.86 |
Crystal system, space group | ?, ? | ?, ? | Trigonal, R3cH | Hexagonal, P6m2 |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | ?, ?, ? | ?, ?, ? | 5.1979 (4), 5.1979, 13.339 (2) | 2.9034 (12), 2.9034, 2.840 (2) |
α, β, γ (°) | ?, ?, ? | ?, ?, ? | 90, 90, 120 | 90, 90, 120 |
V (Å3) | ? | ? | 312.12 (4) | 20.73 (1) |
Z | ? | ? | 6 | 1 |
Radiation type | ?, λ = ? Å | ?, λ = ? Å | Neutron, λ = ? Å | Neutron, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND | Rp = 0.103, Rwp = 0.045, Rexp = 0.042, R(F2) = 0.29515, χ2 = 1.124 | Rp = 0.103, Rwp = 0.045, Rexp = 0.042, R(F2) = 0.29515, χ2 = 1.124 | Rp = 0.103, Rwp = 0.045, Rexp = 0.042, R(F2) = 0.29515, χ2 = 1.124 |
No. of data points | ? | 2747 | 2747 | 2747 |
No. of parameters | ? | 23 | 23 | 23 |
No. of restraints | ? | 0 | 0 | 0 |
(FE37143_phase_3) | (FE37143_p_01) | (FE37144_publ) | (FE37144_overall) | |
Crystal data | ||||
Chemical formula | Ni | ? | ? | ? |
Mr | 58.71 | ? | ? | ? |
Crystal system, space group | Cubic, Fm3m | ?, ? | ?, ? | ?, ? |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 3.545 (2), 3.5451, 3.5451 | ?, ?, ? | ?, ?, ? | ?, ?, ? |
α, β, γ (°) | 90, 90, 90 | ?, ?, ? | ?, ?, ? | ?, ?, ? |
V (Å3) | 44.56 (9) | ? | ? | ? |
Z | 4 | ? | ? | ? |
Radiation type | Neutron, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = 0.103, Rwp = 0.045, Rexp = 0.042, R(F2) = 0.29515, χ2 = 1.124 | Rp = 0.103, Rwp = 0.045, Rexp = 0.042, R(F2) = 0.29515, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 |
No. of data points | 2747 | 2747 | ? | ? |
No. of parameters | 23 | ? | ? | 23 |
No. of restraints | 0 | ? | ? | 0 |
(FE37144_phase_1) | (FE37144_phase_2) | (FE37144_phase_3) | (FE37144_p_01) | |
Crystal data | ||||
Chemical formula | FeF3 | CW | Ni | ? |
Mr | 112.84 | 195.86 | 58.71 | ? |
Crystal system, space group | Trigonal, R3cH | Hexagonal, P6m2 | Cubic, Fm3m | ?, ? |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 5.1145 (5), 5.1145, 13.347 (2) | 2.9036 (17), 2.9036, 2.828 (3) | 3.540 (2), 3.5398, 3.5398 | ?, ?, ? |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 | ?, ?, ? |
V (Å3) | 302.36 (5) | 20.65 (1) | 44.36 (9) | ? |
Z | 6 | 1 | 4 | ? |
Radiation type | Neutron, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = 0.106, Rwp = 0.045, Rexp = 0.045, R(F2) = 0.26384, χ2 = NOT FOUND | Rp = 0.106, Rwp = 0.045, Rexp = 0.045, R(F2) = 0.26384, χ2 = NOT FOUND | Rp = 0.106, Rwp = 0.045, Rexp = 0.045, R(F2) = 0.26384, χ2 = NOT FOUND |
No. of data points | ? | 2747 | 2747 | 2747 |
No. of parameters | 23 | ? | ? | ? |
No. of restraints | 0 | ? | ? | ? |
(FE37145_publ) | (FE37145_overall) | (FE37145_phase_1) | (FE37145_phase_2) | |
Crystal data | ||||
Chemical formula | ? | ? | FeF3 | CW |
Mr | ? | ? | 112.84 | 195.86 |
Crystal system, space group | ?, ? | ?, ? | Trigonal, R3cH | Hexagonal, P6m2 |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | ?, ?, ? | ?, ?, ? | 5.0094 (5), 5.0094, 13.397 (2) | 2.904 (2), 2.9039, 2.829 (4) |
α, β, γ (°) | ?, ?, ? | ?, ?, ? | 90, 90, 120 | 90, 90, 120 |
V (Å3) | ? | ? | 291.14 (5) | 20.66 (2) |
Z | ? | ? | 6 | 1 |
Radiation type | ?, λ = ? Å | ?, λ = ? Å | Neutron, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = 0.097, Rwp = 0.046, Rexp = 0.046, R(F2) = 0.28285, χ2 = NOT FOUND |
No. of data points | ? | ? | ? | 2747 |
No. of parameters | ? | 23 | 23 | ? |
No. of restraints | ? | 0 | 0 | ? |
(FE37145_phase_3) | (FE37145_p_01) | (FE37146_publ) | (FE37146_overall) | |
Crystal data | ||||
Chemical formula | Ni | ? | ? | ? |
Mr | 58.71 | ? | ? | ? |
Crystal system, space group | Cubic, Fm3m | ?, ? | ?, ? | ?, ? |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 3.536 (3), 3.5359, 3.5359 | ?, ?, ? | ?, ?, ? | ?, ?, ? |
α, β, γ (°) | 90, 90, 90 | ?, ?, ? | ?, ?, ? | ?, ?, ? |
V (Å3) | 44.21 (9) | ? | ? | ? |
Z | 4 | ? | ? | ? |
Radiation type | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = 0.097, Rwp = 0.046, Rexp = 0.046, R(F2) = 0.28285, χ2 = NOT FOUND | Rp = 0.097, Rwp = 0.046, Rexp = 0.046, R(F2) = 0.28285, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 |
No. of data points | 2747 | 2747 | ? | ? |
No. of parameters | ? | ? | ? | 23 |
No. of restraints | ? | ? | ? | 0 |
(FE37146_phase_1) | (FE37146_phase_2) | (FE37146_phase_3) | (FE37146_p_01) | |
Crystal data | ||||
Chemical formula | FeF3 | CW | Ni | ? |
Mr | 112.84 | 195.86 | 58.71 | ? |
Crystal system, space group | Trigonal, R3cH | Hexagonal, P6m2 | Cubic, Fm3m | ?, ? |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 4.9636 (5), 4.9636, 13.419 (2) | 2.9017 (18), 2.9017, 2.834 (3) | 3.533 (3), 3.5327, 3.5327 | ?, ?, ? |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 | ?, ?, ? |
V (Å3) | 286.32 (4) | 20.67 (1) | 44.09 (10) | ? |
Z | 6 | 1 | 4 | ? |
Radiation type | Neutron, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = 0.100, Rwp = 0.042, Rexp = 0.041, R(F2) = 0.28955, χ2 = NOT FOUND | Rp = 0.100, Rwp = 0.042, Rexp = 0.041, R(F2) = 0.28955, χ2 = NOT FOUND | Rp = 0.100, Rwp = 0.042, Rexp = 0.041, R(F2) = 0.28955, χ2 = NOT FOUND |
No. of data points | ? | 2747 | 2747 | 2747 |
No. of parameters | 23 | ? | ? | ? |
No. of restraints | 0 | ? | ? | ? |
(FE37147_publ) | (FE37147_overall) | (FE37147_phase_1) | (FE37147_phase_2) | |
Crystal data | ||||
Chemical formula | ? | ? | FeF3 | CW |
Mr | ? | ? | 112.84 | 195.86 |
Crystal system, space group | ?, ? | ?, ? | Trigonal, R3cH | Hexagonal, P6m2 |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | ?, ?, ? | ?, ?, ? | 4.9190 (5), 4.919, 13.431 (2) | 2.8960 (18), 2.896, 2.839 (3) |
α, β, γ (°) | ?, ?, ? | ?, ?, ? | 90, 90, 120 | 90, 90, 120 |
V (Å3) | ? | ? | 281.44 (4) | 20.62 (1) |
Z | ? | ? | 6 | 1 |
Radiation type | ?, λ = ? Å | ?, λ = ? Å | Neutron, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = 0.082, Rwp = 0.039, Rexp = 0.037, R(F2) = 0.24244, χ2 = NOT FOUND |
No. of data points | ? | ? | ? | 2747 |
No. of parameters | ? | 23 | 23 | ? |
No. of restraints | ? | 0 | 0 | ? |
(FE37147_phase_3) | (FE37147_p_01) | (FE37148_publ) | (FE37148_overall) | |
Crystal data | ||||
Chemical formula | Ni | ? | ? | ? |
Mr | 58.71 | ? | ? | ? |
Crystal system, space group | Cubic, Fm3m | ?, ? | ?, ? | ?, ? |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 3.532 (3), 3.5315, 3.5315 | ?, ?, ? | ?, ?, ? | ?, ?, ? |
α, β, γ (°) | 90, 90, 90 | ?, ?, ? | ?, ?, ? | ?, ?, ? |
V (Å3) | 44.04 (11) | ? | ? | ? |
Z | 4 | ? | ? | ? |
Radiation type | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = 0.082, Rwp = 0.039, Rexp = 0.037, R(F2) = 0.24244, χ2 = NOT FOUND | Rp = 0.082, Rwp = 0.039, Rexp = 0.037, R(F2) = 0.24244, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 |
No. of data points | 2747 | 2747 | ? | ? |
No. of parameters | ? | ? | ? | 23 |
No. of restraints | ? | ? | ? | 0 |
(FE37148_phase_1) | (FE37148_phase_2) | (FE37148_phase_3) | (FE37148_p_01) | |
Crystal data | ||||
Chemical formula | FeF3 | CW | Ni | ? |
Mr | 112.84 | 195.86 | 58.71 | ? |
Crystal system, space group | Trigonal, R3cH | Hexagonal, P6m2 | Cubic, Fm3m | ?, ? |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 4.8400 (4), 4.84, 13.4413 (19) | 2.8991 (16), 2.8991, 2.834 (3) | 3.532 (2), 3.5316, 3.5316 | ?, ?, ? |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 | ?, ?, ? |
V (Å3) | 272.68 (4) | 20.62 (1) | 44.04 (9) | ? |
Z | 6 | 1 | 4 | ? |
Radiation type | Neutron, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = 0.079, Rwp = 0.037, Rexp = 0.034, R(F2) = 0.24249, χ2 = NOT FOUND | Rp = 0.079, Rwp = 0.037, Rexp = 0.034, R(F2) = 0.24249, χ2 = NOT FOUND | Rp = 0.079, Rwp = 0.037, Rexp = 0.034, R(F2) = 0.24249, χ2 = NOT FOUND |
No. of data points | ? | 2747 | 2747 | 2747 |
No. of parameters | 23 | ? | ? | ? |
No. of restraints | 0 | ? | ? | ? |
(FE37149_publ) | (FE37149_overall) | (FE37149_phase_1) | (FE37149_phase_2) | |
Crystal data | ||||
Chemical formula | ? | ? | FeF3 | CW |
Mr | ? | ? | 112.84 | 195.86 |
Crystal system, space group | ?, ? | ?, ? | Trigonal, R3cH | Hexagonal, P6m2 |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | ?, ?, ? | ?, ?, ? | 4.7683 (5), 4.7683, 13.439 (2) | 2.8934 (16), 2.8934, 2.832 (2) |
α, β, γ (°) | ?, ?, ? | ?, ?, ? | 90, 90, 120 | 90, 90, 120 |
V (Å3) | ? | ? | 264.61 (4) | 20.53 (1) |
Z | ? | ? | 6 | 1 |
Radiation type | ?, λ = ? Å | ?, λ = ? Å | Neutron, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = 0.081, Rwp = 0.038, Rexp = 0.035, R(F2) = 0.30356, χ2 = NOT FOUND |
No. of data points | ? | ? | ? | 2747 |
No. of parameters | ? | 23 | 23 | ? |
No. of restraints | ? | 0 | 0 | ? |
(FE37149_phase_3) | (FE37149_p_01) | (FE37150_publ) | (FE37150_overall) | |
Crystal data | ||||
Chemical formula | Ni | ? | ? | ? |
Mr | 58.71 | ? | ? | ? |
Crystal system, space group | Cubic, Fm3m | ?, ? | ?, ? | ?, ? |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 3.525 (2), 3.5251, 3.5251 | ?, ?, ? | ?, ?, ? | ?, ?, ? |
α, β, γ (°) | 90, 90, 90 | ?, ?, ? | ?, ?, ? | ?, ?, ? |
V (Å3) | 43.80 (8) | ? | ? | ? |
Z | 4 | ? | ? | ? |
Radiation type | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = 0.081, Rwp = 0.038, Rexp = 0.035, R(F2) = 0.30356, χ2 = NOT FOUND | Rp = 0.081, Rwp = 0.038, Rexp = 0.035, R(F2) = 0.30356, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 |
No. of data points | 2747 | 2747 | ? | ? |
No. of parameters | ? | ? | ? | 23 |
No. of restraints | ? | ? | ? | 0 |
(FE37150_phase_1) | (FE37150_phase_2) | (FE37150_phase_3) | (FE37150_p_01) | |
Crystal data | ||||
Chemical formula | FeF3 | CW | Ni | ? |
Mr | 112.84 | 195.86 | 58.71 | ? |
Crystal system, space group | Trigonal, R3cH | Hexagonal, P6m2 | Cubic, Fm3m | ?, ? |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 4.7202 (5), 4.7202, 13.411 (2) | 2.8890 (16), 2.889, 2.827 (3) | 3.521 (2), 3.5206, 3.5206 | ?, ?, ? |
α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 | ?, ?, ? |
V (Å3) | 258.76 (4) | 20.43 (1) | 43.64 (9) | ? |
Z | 6 | 1 | 4 | ? |
Radiation type | Neutron, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = 0.087, Rwp = 0.038, Rexp = 0.036, R(F2) = 0.28986, χ2 = NOT FOUND | Rp = 0.087, Rwp = 0.038, Rexp = 0.036, R(F2) = 0.28986, χ2 = NOT FOUND | Rp = 0.087, Rwp = 0.038, Rexp = 0.036, R(F2) = 0.28986, χ2 = NOT FOUND |
No. of data points | ? | 2747 | 2747 | 2747 |
No. of parameters | 23 | ? | ? | ? |
No. of restraints | 0 | ? | ? | ? |
(FE37151_publ) | (FE37151_overall) | (FE37151_phase_1) | (FE37151_phase_2) | |
Crystal data | ||||
Chemical formula | ? | ? | FeF3 | CW |
Mr | ? | ? | 112.84 | 195.86 |
Crystal system, space group | ?, ? | ?, ? | Trigonal, R3cH | Hexagonal, P6m2 |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | ?, ?, ? | ?, ?, ? | 4.6866 (6), 4.6866, 13.368 (3) | 2.890 (2), 2.89, 2.821 (3) |
α, β, γ (°) | ?, ?, ? | ?, ?, ? | 90, 90, 120 | 90, 90, 120 |
V (Å3) | ? | ? | 254.27 (5) | 20.41 (2) |
Z | ? | ? | 6 | 1 |
Radiation type | ?, λ = ? Å | ?, λ = ? Å | Neutron, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||||
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||||
R factors and goodness of fit | Rp = ?, Rwp = ?, Rexp = ?, χ2 = NOT FOUND | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = ?, Rwp = ?, Rexp = ?, χ2 = 1.124 | Rp = 0.106, Rwp = 0.045, Rexp = 0.046, R(F2) = 0.24144, χ2 = NOT FOUND |
No. of data points | ? | ? | ? | 2747 |
No. of parameters | ? | 23 | 23 | ? |
No. of restraints | ? | 0 | 0 | ? |
(FE37151_phase_3) | (FE37151_p_01) | |
Crystal data | ||
Chemical formula | Ni | ? |
Mr | 58.71 | ? |
Crystal system, space group | Cubic, Fm3m | ?, ? |
Temperature (K) | ? | ? |
a, b, c (Å) | 3.519 (3), 3.5194, 3.5194 | ?, ?, ? |
α, β, γ (°) | 90, 90, 90 | ?, ?, ? |
V (Å3) | 43.59 (12) | ? |
Z | 4 | ? |
Radiation type | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? |
Data collection | ||
Diffractometer | ? | ? |
Specimen mounting | ? | ? |
Data collection mode | ? | ? |
Scan method | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
Refinement | ||
R factors and goodness of fit | Rp = 0.106, Rwp = 0.045, Rexp = 0.046, R(F2) = 0.24144, χ2 = NOT FOUND | Rp = 0.106, Rwp = 0.045, Rexp = 0.046, R(F2) = 0.24144, χ2 = NOT FOUND |
No. of data points | 2747 | 2747 |
No. of parameters | ? | ? |
No. of restraints | ? | ? |
Computer programs: GSAS.