On the compression mechanism of FeF3

Jørgensen, J.-E.; Smith, R.I.

doi:10.1107/S0108768106030023

On the compression mechanism of FeF₃

The structure of FeF₃, iron trifluoride, has been studied in the pressure range from ambient to 8.28 GPa by time-of-flight neutron powder diffraction. No structural phase transitions were found within the investigated pressure range, and least-squares refinements of the crystal structures were performed in the space group $R\overline 3 c$ for all recorded data sets. It was found that volume reduction is achieved through rotation of the FeF₆ octahedra, and the Fe-F-Fe bond angle decreases from 152.5 (2) to 134.8 (3)° within the investigated pressure range. A small octahedral strain was found to develop during compression, which reflects an elongation of the FeF₆ octahedra along the c axis. The zero-pressure bulk modulus

and its pressure derivative

were determined to be 14 (1) GPa and 12 (1), respectively.

Keywords: compression mechanisms; iron trifluoride; neutron powder diffraction.

Read article Similar articles

Supporting information

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106030023/av5063sup1.cif
Contains datablocks FE37143_publ, FE37143_overall, FE37143_phase_1, FE37143_phase_2, FE37143_phase_3, FE37143_p_01, FE37144_publ, FE37145_publ, FE37145_overall, FE37145_phase_1, FE37145_phase_2, FE37145_phase_3, FE37145_p_01, FE37146_publ, FE37147_publ, FE37147_overall, FE37147_phase_1, FE37147_phase_2, FE37147_phase_3, FE37147_p_01, FE37148_publ, FE37149_publ, FE37149_overall, FE37149_phase_1, FE37149_phase_2, FE37149_phase_3, FE37149_p_01, FE37150_publ, FE37151_publ, FE37151_overall, FE37151_phase_1, FE37151_phase_2, FE37151_phase_3, FE37151_p_01, FE37144_phase_1, FE37144_phase_2, FE37144_phase_3, FE37146_phase_1, FE37146_phase_2, FE37146_phase_3, FE37148_phase_1, FE37148_phase_2, FE37148_phase_3, FE37150_phase_1, FE37150_phase_2, FE37150_phase_3, FE37144_p_01, FE37146_p_01, FE37148_p_01, FE37150_p_01, FE37144_overall, FE37146_overall, FE37148_overall, FE37150_overall

Computing details top

Figures top

(FE37143_publ) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

(FE37143_overall) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

Least-squares matrix: full	2747 data points
R_p = 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
R_wp = 0.045	23 parameters
R_exp = 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

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.103	χ² = 1.124
R_wp = 0.045	2747 data points
R_exp = 0.042	23 parameters
R(F²) = 0.29515	0 restraints

(FE37143_phase_1) Iron(III) fluoride top

Crystal data top

FeF₃	V = 312.12 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 5.1979 (4) Å	?, ? × ? × ? mm
c = 13.339 (2) Å

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	2747 data points
R_p = 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
R_wp = 0.045	23 parameters
R_exp = 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

Crystal data top

FeF₃	V = 312.12 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 5.1979 (4) Å	?, ? × ? × ? mm
c = 13.339 (2) Å

Data collection top

Refinement top

R_p = 0.103	χ² = 1.124
R_wp = 0.045	2747 data points
R_exp = 0.042	23 parameters
R(F²) = 0.29515	0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe	0.0	0.0	0.0	0.0024 (7)*
F	0.4122 (7)	0.0	0.75	0.0092 (8)*

Geometric parameters (Å, º) top

Fe—Fⁱ	1.9223 (9)	F—F^x	2.7165 (18)
Fe—Fⁱⁱ	1.9223 (9)	F—F^xi	2.7165 (18)
Fe—Fⁱⁱⁱ	1.9223 (9)	F—F^xii	2.7165 (18)
Fe—F^iv	1.9223 (9)	F—F^xiii	3.168 (4)
Fe—F^v	1.9223 (9)	F—F^xiv	2.7207 (7)
Fe—F^vi	1.9223 (9)	F—F^xv	2.7207 (7)
F—Fe^vii	1.9223 (9)	F—F^xvi	3.168 (4)
F—Fe^viii	1.9223 (9)	F—F^xvii	2.7207 (7)
F—F^ix	2.7165 (18)	F—F^xviii	2.7207 (7)

F^xix—Fe—F^xx	89.91 (3)	F^xx—Fe—F^vi	90.09 (3)
F^xix—Fe—F^xxi	89.91 (3)	F^xxi—Fe—F^iv	90.09 (3)
F^xix—Fe—F^iv	180.0	F^xxi—Fe—F^v	90.09 (3)
F^xix—Fe—F^v	90.09 (3)	F^xxi—Fe—F^vi	179.972
F^xix—Fe—F^vi	90.09 (3)	F^iv—Fe—F^v	89.91 (3)
F^xx—Fe—F^xxi	89.91 (3)	F^iv—Fe—F^vi	89.91 (3)
F^xx—Fe—F^iv	90.09 (3)	F^v—Fe—F^vi	89.91 (3)
F^xx—Fe—F^v	179.9657	Fe^vii—F—Fe^viii	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.

(FE37143_phase_2) top

Crystal data top

CW	V = 20.73 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	Neutron radiation, λ = ? Å
a = 2.9034 (12) Å	?, ? × ? × ? mm
c = 2.840 (2) Å

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	2747 data points
R_p = 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
R_wp = 0.045	23 parameters
R_exp = 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

Crystal data top

CW	V = 20.73 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	Neutron radiation, λ = ? Å
a = 2.9034 (12) Å	?, ? × ? × ? mm
c = 2.840 (2) Å

Data collection top

Refinement top

R_p = 0.103	χ² = 1.124
R_wp = 0.045	2747 data points
R_exp = 0.042	23 parameters
R(F²) = 0.29515	0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
W(1)	0.0	0.0	0.0	0.025*
C(2)	0.6667	0.3333	0.5	0.025*

(FE37143_phase_3) top

Crystal data top

Ni	V = 44.56 (9) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	Neutron radiation, λ = ? Å
a = 3.545 (2) Å	?, ? × ? × ? mm

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	2747 data points
R_p = 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
R_wp = 0.045	23 parameters
R_exp = 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

Crystal data top

Ni	V = 44.56 (9) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	Neutron radiation, λ = ? Å
a = 3.545 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.103	χ² = 1.124
R_wp = 0.045	2747 data points
R_exp = 0.042	23 parameters
R(F²) = 0.29515	0 restraints

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
NI(1)	0.0	0.0	0.0	0.025*

(FE37143_p_01) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.103	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.103	R(F²) = 0.29515
R_wp = 0.045	χ² = NOT FOUND
R_exp = 0.042	2747 data points

(FE37144_publ) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

(FE37144_overall) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

(FE37144_phase_1) Iron(III) fluoride top

Crystal data top

FeF₃	V = 302.36 (5) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 5.1145 (5) Å	?, ? × ? × ? mm
c = 13.347 (2) Å

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

FeF₃	V = 302.36 (5) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 5.1145 (5) Å	?, ? × ? × ? mm
c = 13.347 (2) Å

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe	0.0	0.0	0.0	0.0021 (7)*
F	0.3940 (7)	0.0	0.75	0.0069 (9)*

Geometric parameters (Å, º) top

Fe—Fⁱ	1.9264 (10)	F—F^x	2.724 (2)
Fe—Fⁱⁱ	1.9264 (10)	F—F^xi	2.724 (2)
Fe—Fⁱⁱⁱ	1.9264 (10)	F—F^xii	2.724 (2)
Fe—F^iv	1.9264 (10)	F—F^xiii	3.049 (3)
Fe—F^v	1.9264 (10)	F—F^xiv	2.7244 (8)
Fe—F^vi	1.9264 (10)	F—F^xv	2.7244 (8)
F—Fe^vii	1.9264 (10)	F—F^xvi	3.049 (3)
F—Fe^viii	1.9264 (10)	F—F^xvii	2.7244 (8)
F—F^ix	2.724 (2)	F—F^xviii	2.7244 (8)

F^xix—Fe—F^xx	90.00 (3)	F^xx—Fe—F^vi	90.00 (3)
F^xix—Fe—F^xxi	90.00 (3)	F^xxi—Fe—F^iv	90.00 (3)
F^xix—Fe—F^iv	180.0	F^xxi—Fe—F^v	90.00 (3)
F^xix—Fe—F^v	90.00 (3)	F^xxi—Fe—F^vi	180.0
F^xix—Fe—F^vi	90.00 (3)	F^iv—Fe—F^v	90.00 (3)
F^xx—Fe—F^xxi	90.00 (3)	F^iv—Fe—F^vi	90.00 (3)
F^xx—Fe—F^iv	90.00 (3)	F^v—Fe—F^vi	90.00 (3)
F^xx—Fe—F^v	179.9802	Fe^vii—F—Fe^viii	147.3 (2)

(FE37144_phase_2) top

Crystal data top

CW	V = 20.65 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.9036 (17) Å	?, ? × ? × ? mm
c = 2.828 (3) Å

Data collection top

Refinement top

R_p = 0.106	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

CW	V = 20.65 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.9036 (17) Å	?, ? × ? × ? mm
c = 2.828 (3) Å

Data collection top

Refinement top

R_p = 0.106	R(F²) = 0.26384
R_wp = 0.045	χ² = NOT FOUND
R_exp = 0.045	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
W(1)	0.0	0.0	0.0	0.025*
C(2)	0.6667	0.3333	0.5	0.025*

(FE37144_phase_3) top

Crystal data top

Ni	V = 44.36 (9) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.540 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.106	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

Ni	V = 44.36 (9) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.540 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.106	R(F²) = 0.26384
R_wp = 0.045	χ² = NOT FOUND
R_exp = 0.045	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
NI(1)	0.0	0.0	0.0	0.025*

(FE37144_p_01) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.106	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.106	R(F²) = 0.26384
R_wp = 0.045	χ² = NOT FOUND
R_exp = 0.045	2747 data points

(FE37145_publ) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

(FE37145_overall) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

(FE37145_phase_1) Iron(III) fluoride top

Crystal data top

FeF₃	V = 291.14 (5) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 5.0094 (5) Å	?, ? × ? × ? mm
c = 13.397 (2) Å

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

FeF₃	V = 291.14 (5) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 5.0094 (5) Å	?, ? × ? × ? mm
c = 13.397 (2) Å

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Fe	0.0	0.0	0.0	0.0049 (9)*
F	0.3805 (7)	0.0	0.75	0.0059 (8)*

Geometric parameters (Å, º) top

Fe—Fⁱ	1.9225 (11)	F—F^xi	2.711 (2)
Fe—Fⁱⁱ	1.9225 (11)	F—F^xii	3.301 (6)
Fe—Fⁱⁱⁱ	1.9225 (11)	F—F^xiii	2.711 (2)
Fe—F^iv	1.9225 (11)	F—F^xiv	2.711 (2)
Fe—F^v	1.9225 (11)	F—F^xv	2.964 (3)
Fe—F^vi	1.9225 (11)	F—F^xvi	2.7268 (8)
F—Fe^vii	1.9225 (11)	F—F^xvii	2.7268 (8)
F—Fe^viii	1.9225 (11)	F—F^xviii	2.964 (3)
F—F^ix	2.711 (2)	F—F^xix	2.7268 (8)
F—F^x	3.301 (6)	F—F^xx	2.7268 (8)

F^xxi—Fe—F^xxii	89.67 (3)	F^xxii—Fe—F^vi	90.33 (3)
F^xxi—Fe—F^xxiii	89.67 (3)	F^xxiii—Fe—F^iv	90.33 (3)
F^xxi—Fe—F^iv	180.0	F^xxiii—Fe—F^v	90.33 (3)
F^xxi—Fe—F^v	90.33 (3)	F^xxiii—Fe—F^vi	179.9802
F^xxi—Fe—F^vi	90.33 (3)	F^iv—Fe—F^v	89.67 (3)
F^xxii—Fe—F^xxiii	89.67 (3)	F^iv—Fe—F^vi	89.67 (3)
F^xxii—Fe—F^iv	90.33 (3)	F^v—Fe—F^vi	89.67 (3)
F^xxii—Fe—F^v	180.0	Fe^vii—F—Fe^viii	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.

(FE37145_phase_2) top

Crystal data top

CW	V = 20.66 (2) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.904 (2) Å	?, ? × ? × ? mm
c = 2.829 (4) Å

Data collection top

Refinement top

R_p = 0.097	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

CW	V = 20.66 (2) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.904 (2) Å	?, ? × ? × ? mm
c = 2.829 (4) Å

Data collection top

Refinement top

R_p = 0.097	R(F²) = 0.28285
R_wp = 0.046	χ² = NOT FOUND
R_exp = 0.046	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
W(1)	0.0	0.0	0.0	0.025*
C(2)	0.6667	0.3333	0.5	0.025*

(FE37145_phase_3) top

Crystal data top

Ni	V = 44.21 (9) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.536 (3) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.097	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

Ni	V = 44.21 (9) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.536 (3) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.097	R(F²) = 0.28285
R_wp = 0.046	χ² = NOT FOUND
R_exp = 0.046	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
NI(1)	0.0	0.0	0.0	0.025*

(FE37145_p_01) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.097	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.097	R(F²) = 0.28285
R_wp = 0.046	χ² = NOT FOUND
R_exp = 0.046	2747 data points

(FE37146_publ) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

(FE37146_overall) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

(FE37146_phase_1) Iron(III) fluoride top

Crystal data top

FeF₃	V = 286.32 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.9636 (5) Å	?, ? × ? × ? mm
c = 13.419 (2) Å

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

FeF₃	V = 286.32 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.9636 (5) Å	?, ? × ? × ? mm
c = 13.419 (2) Å

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
FE	0.0	0.0	0.0	0.0056 (8)*
F	0.3744 (6)	0.0	0.75	0.0043 (7)*

Geometric parameters (Å, º) top

FE—Fⁱ	1.9215 (11)	F—F^xi	2.707 (2)
FE—Fⁱⁱ	1.9215 (11)	F—F^xii	3.219 (6)
FE—Fⁱⁱⁱ	1.9215 (11)	F—F^xiii	2.707 (2)
FE—F^iv	1.9215 (11)	F—F^xiv	2.707 (2)
FE—F^v	1.9215 (11)	F—F^xv	2.929 (3)
FE—F^vi	1.9215 (11)	F—F^xvi	2.7283 (8)
F—FE^vii	1.9216 (11)	F—F^xvii	2.7283 (8)
F—FE^viii	1.9216 (11)	F—F^xviii	2.929 (3)
F—F^ix	2.707 (2)	F—F^xix	2.7283 (8)
F—F^x	3.219 (6)	F—F^xx	2.7283 (8)

F^xxi—FE—F^xxii	89.54 (3)	F^xxii—FE—F^vi	90.46 (3)
F^xxi—FE—F^xxiii	89.54 (3)	F^xxiii—FE—F^iv	90.46 (3)
F^xxi—FE—F^iv	180.0	F^xxiii—FE—F^v	90.46 (3)
F^xxi—FE—F^v	90.46 (3)	F^xxiii—FE—F^vi	180.0
F^xxi—FE—F^vi	90.46 (3)	F^iv—FE—F^v	89.54 (3)
F^xxii—FE—F^xxiii	89.54 (3)	F^iv—FE—F^vi	89.54 (3)
F^xxii—FE—F^iv	90.46 (3)	F^v—FE—F^vi	89.54 (3)
F^xxii—FE—F^v	179.972	FE^vii—F—FE^viii	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.

(FE37146_phase_2) top

Crystal data top

CW	V = 20.67 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.9017 (18) Å	?, ? × ? × ? mm
c = 2.834 (3) Å

Data collection top

Refinement top

R_p = 0.100	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

CW	V = 20.67 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.9017 (18) Å	?, ? × ? × ? mm
c = 2.834 (3) Å

Data collection top

Refinement top

R_p = 0.100	R(F²) = 0.28955
R_wp = 0.042	χ² = NOT FOUND
R_exp = 0.041	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
W(1)	0.0	0.0	0.0	0.025*
C(2)	0.6667	0.3333	0.5	0.025*

(FE37146_phase_3) top

Crystal data top

Ni	V = 44.09 (10) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.533 (3) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.100	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

Ni	V = 44.09 (10) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.533 (3) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.100	R(F²) = 0.28955
R_wp = 0.042	χ² = NOT FOUND
R_exp = 0.041	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
NI(1)	0.0	0.0	0.0	0.025*

(FE37146_p_01) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.100	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.100	R(F²) = 0.28955
R_wp = 0.042	χ² = NOT FOUND
R_exp = 0.041	2747 data points

(FE37147_publ) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

(FE37147_overall) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

(FE37147_phase_1) Iron(III) fluoride top

Crystal data top

FeF₃	V = 281.44 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.9190 (5) Å	?, ? × ? × ? mm
c = 13.431 (2) Å

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

FeF₃	V = 281.44 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.9190 (5) Å	?, ? × ? × ? mm
c = 13.431 (2) Å

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
FE	0.0	0.0	0.0	0.0043 (7)*
F	0.3675 (7)	0.0	0.75	0.0040 (7)*

Geometric parameters (Å, º) top

FE—Fⁱ	1.9219 (11)	F—F^xi	2.706 (2)
FE—Fⁱⁱ	1.9219 (11)	F—F^xii	3.131 (6)
FE—Fⁱⁱⁱ	1.9219 (11)	F—F^xiii	2.706 (2)
FE—F^iv	1.9219 (11)	F—F^xiv	2.706 (2)
FE—F^v	1.9219 (11)	F—F^xv	2.892 (3)
FE—F^vi	1.9219 (11)	F—F^xvi	2.7297 (8)
F—FE^vii	1.9219 (11)	F—F^xvii	2.7297 (8)
F—FE^viii	1.9219 (11)	F—F^xviii	2.892 (3)
F—F^ix	2.706 (2)	F—F^xix	2.7297 (8)
F—F^x	3.131 (6)	F—F^xx	2.7297 (8)

F^xxi—FE—F^xxii	89.50 (3)	F^xxii—FE—F^vi	90.50 (3)
F^xxi—FE—F^xxiii	89.50 (3)	F^xxiii—FE—F^iv	90.50 (3)
F^xxi—FE—F^iv	180.0	F^xxiii—FE—F^v	90.50 (3)
F^xxi—FE—F^v	90.50 (3)	F^xxiii—FE—F^vi	179.9802
F^xxi—FE—F^vi	90.50 (3)	F^iv—FE—F^v	89.50 (3)
F^xxii—FE—F^xxiii	89.50 (3)	F^iv—FE—F^vi	89.50 (3)
F^xxii—FE—F^iv	90.50 (3)	F^v—FE—F^vi	89.50 (3)
F^xxii—FE—F^v	179.9802	FE^vii—F—FE^viii	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.

(FE37147_phase_2) top

Crystal data top

CW	V = 20.62 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.8960 (18) Å	?, ? × ? × ? mm
c = 2.839 (3) Å

Data collection top

Refinement top

R_p = 0.082	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

CW	V = 20.62 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.8960 (18) Å	?, ? × ? × ? mm
c = 2.839 (3) Å

Data collection top

Refinement top

R_p = 0.082	R(F²) = 0.24244
R_wp = 0.039	χ² = NOT FOUND
R_exp = 0.037	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
W(1)	0.0	0.0	0.0	0.025*
C(2)	0.6667	0.3333	0.5	0.025*

(FE37147_phase_3) top

Crystal data top

Ni	V = 44.04 (11) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.532 (3) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.082	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

Ni	V = 44.04 (11) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.532 (3) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.082	R(F²) = 0.24244
R_wp = 0.039	χ² = NOT FOUND
R_exp = 0.037	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
NI(1)	0.0	0.0	0.0	0.025*

(FE37147_p_01) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.082	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.082	R(F²) = 0.24244
R_wp = 0.039	χ² = NOT FOUND
R_exp = 0.037	2747 data points

(FE37148_publ) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

(FE37148_overall) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

(FE37148_phase_1) Iron(III) fluoride top

Crystal data top

FeF₃	V = 272.68 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.8400 (4) Å	?, ? × ? × ? mm
c = 13.4413 (19) Å

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

FeF₃	V = 272.68 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.8400 (4) Å	?, ? × ? × ? mm
c = 13.4413 (19) Å

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
FE	0.0	0.0	0.0	0.0018 (6)*
F	0.3592 (7)	0.0	0.75	0.0034 (6)*

Geometric parameters (Å, º) top

FE—Fⁱ	1.9160 (12)	F—F^xi	2.692 (3)
FE—Fⁱⁱ	1.9160 (12)	F—F^xii	3.011 (6)
FE—Fⁱⁱⁱ	1.9160 (12)	F—F^xiii	2.692 (3)
FE—F^iv	1.9160 (12)	F—F^xiv	2.692 (3)
FE—F^v	1.9160 (12)	F—F^xv	2.844 (3)
FE—F^vi	1.9160 (12)	F—F^xvi	2.7267 (9)
F—FE^vii	1.9160 (12)	F—F^xvii	2.7267 (9)
F—FE^viii	1.9160 (12)	F—F^xviii	2.844 (3)
F—F^ix	2.692 (3)	F—F^xix	2.7267 (9)
F—F^x	3.011 (6)	F—F^xx	2.7267 (9)

F^xxi—FE—F^xxii	89.27 (4)	F^xxii—FE—F^vi	90.73 (4)
F^xxi—FE—F^xxiii	89.27 (4)	F^xxiii—FE—F^iv	90.73 (4)
F^xxi—FE—F^iv	180.0	F^xxiii—FE—F^v	90.73 (4)
F^xxi—FE—F^v	90.73 (4)	F^xxiii—FE—F^vi	180.0
F^xxi—FE—F^vi	90.73 (4)	F^iv—FE—F^v	89.27 (4)
F^xxii—FE—F^xxiii	89.27 (4)	F^iv—FE—F^vi	89.27 (4)
F^xxii—FE—F^iv	90.73 (4)	F^v—FE—F^vi	89.27 (4)
F^xxii—FE—F^v	179.972	FE^vii—F—FE^viii	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.

(FE37148_phase_2) top

Crystal data top

CW	V = 20.62 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.8991 (16) Å	?, ? × ? × ? mm
c = 2.834 (3) Å

Data collection top

Refinement top

R_p = 0.079	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

CW	V = 20.62 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.8991 (16) Å	?, ? × ? × ? mm
c = 2.834 (3) Å

Data collection top

Refinement top

R_p = 0.079	R(F²) = 0.24249
R_wp = 0.037	χ² = NOT FOUND
R_exp = 0.034	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
W(1)	0.0	0.0	0.0	0.025*
C(2)	0.6667	0.3333	0.5	0.025*

(FE37148_phase_3) top

Crystal data top

Ni	V = 44.04 (9) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.532 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.079	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

Ni	V = 44.04 (9) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.532 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.079	R(F²) = 0.24249
R_wp = 0.037	χ² = NOT FOUND
R_exp = 0.034	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
NI(1)	0.0	0.0	0.0	0.025*

(FE37148_p_01) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.079	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.079	R(F²) = 0.24249
R_wp = 0.037	χ² = NOT FOUND
R_exp = 0.034	2747 data points

(FE37149_publ) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

(FE37149_overall) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

(FE37149_phase_1) Iron(III) fluoride top

Crystal data top

FeF₃	V = 264.61 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.7683 (5) Å	?, ? × ? × ? mm
c = 13.439 (2) Å

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

FeF₃	V = 264.61 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.7683 (5) Å	?, ? × ? × ? mm
c = 13.439 (2) Å

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
FE	0.0	0.0	0.0	0.0033 (6)*
F	0.3527 (9)	0.0	0.75	0.0033 (6)*

Geometric parameters (Å, º) top

FE—Fⁱ	1.9085 (16)	F—F^xi	2.677 (3)
FE—Fⁱⁱ	1.9085 (16)	F—F^xii	2.913 (8)
FE—Fⁱⁱⁱ	1.9085 (16)	F—F^xiii	2.677 (3)
FE—F^iv	1.9085 (16)	F—F^xiv	2.677 (3)
FE—F^v	1.9085 (16)	F—F^xv	2.805 (3)
FE—F^vi	1.9085 (16)	F—F^xvi	2.7211 (12)
F—FE^vii	1.9085 (16)	F—F^xvii	2.7211 (12)
F—FE^viii	1.9085 (16)	F—F^xviii	2.805 (3)
F—F^ix	2.677 (3)	F—F^xix	2.7211 (12)
F—F^x	2.913 (8)	F—F^xx	2.7211 (12)

F^xxi—FE—F^xxii	89.05 (5)	F^xxii—FE—F^vi	90.95 (5)
F^xxi—FE—F^xxiii	89.05 (5)	F^xxiii—FE—F^iv	90.95 (5)
F^xxi—FE—F^iv	180.0	F^xxiii—FE—F^v	90.95 (5)
F^xxi—FE—F^v	90.95 (5)	F^xxiii—FE—F^vi	180.0
F^xxi—FE—F^vi	90.95 (5)	F^iv—FE—F^v	89.05 (5)
F^xxii—FE—F^xxiii	89.05 (5)	F^iv—FE—F^vi	89.05 (5)
F^xxii—FE—F^iv	90.95 (5)	F^v—FE—F^vi	89.05 (5)
F^xxii—FE—F^v	180.0	FE^vii—F—FE^viii	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.

(FE37149_phase_2) top

Crystal data top

CW	V = 20.53 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.8934 (16) Å	?, ? × ? × ? mm
c = 2.832 (2) Å

Data collection top

Refinement top

R_p = 0.081	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

CW	V = 20.53 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.8934 (16) Å	?, ? × ? × ? mm
c = 2.832 (2) Å

Data collection top

Refinement top

R_p = 0.081	R(F²) = 0.30356
R_wp = 0.038	χ² = NOT FOUND
R_exp = 0.035	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
W(1)	0.0	0.0	0.0	0.025*
C(2)	0.6667	0.3333	0.5	0.025*

(FE37149_phase_3) top

Crystal data top

Ni	V = 43.80 (8) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.525 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.081	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

Ni	V = 43.80 (8) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.525 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.081	R(F²) = 0.30356
R_wp = 0.038	χ² = NOT FOUND
R_exp = 0.035	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
NI(1)	0.0	0.0	0.0	0.025*

(FE37149_p_01) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.081	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.081	R(F²) = 0.30356
R_wp = 0.038	χ² = NOT FOUND
R_exp = 0.035	2747 data points

(FE37150_publ) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

(FE37150_overall) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

(FE37150_phase_1) Iron(III) fluoride top

Crystal data top

FeF₃	V = 258.76 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.7202 (5) Å	?, ? × ? × ? mm
c = 13.411 (2) Å

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

FeF₃	V = 258.76 (4) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.7202 (5) Å	?, ? × ? × ? mm
c = 13.411 (2) Å

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
FE	0.0	0.0	0.0	0.0021 (6)*
F	0.3483 (10)	0.0	0.75	0.0032 (6)*

Geometric parameters (Å, º) top

FE—Fⁱ	1.9023 (17)	F—F^xi	2.666 (4)
FE—Fⁱⁱ	1.9023 (17)	F—F^xii	2.847 (8)
FE—Fⁱⁱⁱ	1.9023 (17)	F—F^xiii	2.666 (4)
FE—F^iv	1.9023 (17)	F—F^xiv	2.666 (4)
FE—F^v	1.9023 (17)	F—F^xv	2.777 (3)
FE—F^vi	1.9023 (17)	F—F^xvi	2.7139 (13)
F—FE^vii	1.9023 (17)	F—F^xvii	2.7139 (13)
F—FE^viii	1.9023 (17)	F—F^xviii	2.777 (3)
F—F^ix	2.666 (4)	F—F^xix	2.7139 (13)
F—F^x	2.847 (8)	F—F^xx	2.7139 (13)

F^xxi—FE—F^xxii	88.99 (5)	F^xxii—FE—F^vi	91.01 (5)
F^xxi—FE—F^xxiii	88.99 (5)	F^xxiii—FE—F^iv	91.01 (5)
F^xxi—FE—F^iv	180.0	F^xxiii—FE—F^v	91.01 (5)
F^xxi—FE—F^v	91.01 (5)	F^xxiii—FE—F^vi	179.9802
F^xxi—FE—F^vi	91.01 (5)	F^iv—FE—F^v	88.99 (5)
F^xxii—FE—F^xxiii	88.99 (5)	F^iv—FE—F^vi	88.99 (5)
F^xxii—FE—F^iv	91.01 (5)	F^v—FE—F^vi	88.99 (5)
F^xxii—FE—F^v	180.0	FE^vii—F—FE^viii	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.

(FE37150_phase_2) top

Crystal data top

CW	V = 20.43 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.8890 (16) Å	?, ? × ? × ? mm
c = 2.827 (3) Å

Data collection top

Refinement top

R_p = 0.087	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

CW	V = 20.43 (1) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.8890 (16) Å	?, ? × ? × ? mm
c = 2.827 (3) Å

Data collection top

Refinement top

R_p = 0.087	R(F²) = 0.28986
R_wp = 0.038	χ² = NOT FOUND
R_exp = 0.036	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
W(1)	0.0	0.0	0.0	0.025*
C(2)	0.6667	0.3333	0.5	0.025*

(FE37150_phase_3) top

Crystal data top

Ni	V = 43.64 (9) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.521 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.087	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

Ni	V = 43.64 (9) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.521 (2) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.087	R(F²) = 0.28986
R_wp = 0.038	χ² = NOT FOUND
R_exp = 0.036	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
NI(1)	0.0	0.0	0.0	0.025*

(FE37150_p_01) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.087	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.087	R(F²) = 0.28986
R_wp = 0.038	χ² = NOT FOUND
R_exp = 0.036	2747 data points

(FE37151_publ) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	χ² = NOT FOUND
R_wp = ?	? data points
R_exp = ?

(FE37151_overall) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

(FE37151_phase_1) Iron(III) fluoride top

Crystal data top

FeF₃	V = 254.27 (5) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.6866 (6) Å	?, ? × ? × ? mm
c = 13.368 (3) Å

Data collection top

Radiation source: ISIS spallation neutron source

Refinement top

Least-squares matrix: full	? data points
R_p = ?	23 parameters
R_wp = ?	0 restraints
R_exp = ?	(Δ/σ)_max = 0.09
χ² = 1.124

Crystal data top

FeF₃	V = 254.27 (5) Å³
M_r = 112.84	Z = 6
Trigonal, R3cH	Neutron radiation, λ = ? Å
a = 4.6866 (6) Å	?, ? × ? × ? mm
c = 13.368 (3) Å

Data collection top

Refinement top

R_p = ?	? data points
R_wp = ?	23 parameters
R_exp = ?	0 restraints
χ² = 1.124

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
FE	0.0	0.0	0.0	0.0024 (7)*
F	0.3441 (12)	0.0	0.75	0.0038 (7)*

Geometric parameters (Å, º) top

FE—Fⁱ	1.899 (2)	F—F^xi	2.663 (5)
FE—Fⁱⁱ	1.899 (2)	F—F^xii	2.794 (10)
FE—Fⁱⁱⁱ	1.899 (2)	F—F^xiii	2.663 (5)
FE—F^iv	1.899 (2)	F—F^xiv	2.663 (5)
FE—F^v	1.899 (2)	F—F^xv	2.752 (4)
FE—F^vi	1.899 (2)	F—F^xvi	2.7069 (16)
F—FE^vii	1.899 (2)	F—F^xvii	2.7069 (16)
F—FE^viii	1.899 (2)	F—F^xviii	2.752 (4)
F—F^ix	2.663 (5)	F—F^xix	2.7069 (16)
F—F^x	2.794 (10)	F—F^xx	2.7069 (16)

F^xxi—FE—F^xxii	89.06 (7)	F^xxii—FE—F^vi	90.94 (7)
F^xxi—FE—F^xxiii	89.06 (7)	F^xxiii—FE—F^iv	90.94 (7)
F^xxi—FE—F^iv	180.0	F^xxiii—FE—F^v	90.94 (7)
F^xxi—FE—F^v	90.94 (7)	F^xxiii—FE—F^vi	179.972
F^xxi—FE—F^vi	90.94 (7)	F^iv—FE—F^v	89.06 (7)
F^xxii—FE—F^xxiii	89.06 (7)	F^iv—FE—F^vi	89.06 (7)
F^xxii—FE—F^iv	90.94 (7)	F^v—FE—F^vi	89.06 (7)
F^xxii—FE—F^v	180.0	FE^vii—F—FE^viii	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.

(FE37151_phase_2) top

Crystal data top

CW	V = 20.41 (2) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.890 (2) Å	?, ? × ? × ? mm
c = 2.821 (3) Å

Data collection top

Refinement top

R_p = 0.106	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

CW	V = 20.41 (2) Å³
M_r = 195.86	Z = 1
Hexagonal, P6m2	? radiation, λ = ? Å
a = 2.890 (2) Å	?, ? × ? × ? mm
c = 2.821 (3) Å

Data collection top

Refinement top

R_p = 0.106	R(F²) = 0.24144
R_wp = 0.045	χ² = NOT FOUND
R_exp = 0.046	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
W(1)	0.0	0.0	0.0	0.025*
C(2)	0.6667	0.3333	0.5	0.025*

(FE37151_phase_3) top

Crystal data top

Ni	V = 43.59 (12) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.519 (3) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.106	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

Ni	V = 43.59 (12) Å³
M_r = 58.71	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.519 (3) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.106	R(F²) = 0.24144
R_wp = 0.045	χ² = NOT FOUND
R_exp = 0.046	2747 data points

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
NI(1)	0.0	0.0	0.0	0.025*

(FE37151_p_01) top

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.106	2747 data points
R_wp = 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
R_exp = 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

Crystal data top

?	β = ?°
M_r = ?	γ = ?°
?, ?	V = ? Å³
a = ? Å	Z = ?
b = ? Å	? radiation, λ = ? Å
c = ? Å	?, ? × ? × ? mm
α = ?°

Data collection top

Refinement top

R_p = 0.106	R(F²) = 0.24144
R_wp = 0.045	χ² = NOT FOUND
R_exp = 0.046	2747 data points

Experimental details

	(FE37143_publ)	(FE37143_overall)	(FE37143_phase_1)	(FE37143_phase_2)
Crystal data
Chemical formula	?	?	FeF₃	CW
M_r	?	?	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = 0.103, R_wp = 0.045, R_exp = 0.042, R(F²) = 0.29515, χ² = 1.124	R_p = 0.103, R_wp = 0.045, R_exp = 0.042, R(F²) = 0.29515, χ² = 1.124	R_p = 0.103, R_wp = 0.045, R_exp = 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	?	?	?
M_r	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = 0.103, R_wp = 0.045, R_exp = 0.042, R(F²) = 0.29515, χ² = 1.124	R_p = 0.103, R_wp = 0.045, R_exp = 0.042, R(F²) = 0.29515, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, 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	?
M_r	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = 0.106, R_wp = 0.045, R_exp = 0.045, R(F²) = 0.26384, χ² = NOT FOUND	R_p = 0.106, R_wp = 0.045, R_exp = 0.045, R(F²) = 0.26384, χ² = NOT FOUND	R_p = 0.106, R_wp = 0.045, R_exp = 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
M_r	?	?	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = 0.097, R_wp = 0.046, R_exp = 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	?	?	?
M_r	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = 0.097, R_wp = 0.046, R_exp = 0.046, R(F²) = 0.28285, χ² = NOT FOUND	R_p = 0.097, R_wp = 0.046, R_exp = 0.046, R(F²) = 0.28285, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, 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	?
M_r	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = 0.100, R_wp = 0.042, R_exp = 0.041, R(F²) = 0.28955, χ² = NOT FOUND	R_p = 0.100, R_wp = 0.042, R_exp = 0.041, R(F²) = 0.28955, χ² = NOT FOUND	R_p = 0.100, R_wp = 0.042, R_exp = 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
M_r	?	?	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = 0.082, R_wp = 0.039, R_exp = 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	?	?	?
M_r	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = 0.082, R_wp = 0.039, R_exp = 0.037, R(F²) = 0.24244, χ² = NOT FOUND	R_p = 0.082, R_wp = 0.039, R_exp = 0.037, R(F²) = 0.24244, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, 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	?
M_r	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = 0.079, R_wp = 0.037, R_exp = 0.034, R(F²) = 0.24249, χ² = NOT FOUND	R_p = 0.079, R_wp = 0.037, R_exp = 0.034, R(F²) = 0.24249, χ² = NOT FOUND	R_p = 0.079, R_wp = 0.037, R_exp = 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
M_r	?	?	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = 0.081, R_wp = 0.038, R_exp = 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	?	?	?
M_r	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = 0.081, R_wp = 0.038, R_exp = 0.035, R(F²) = 0.30356, χ² = NOT FOUND	R_p = 0.081, R_wp = 0.038, R_exp = 0.035, R(F²) = 0.30356, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, 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	?
M_r	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = 0.087, R_wp = 0.038, R_exp = 0.036, R(F²) = 0.28986, χ² = NOT FOUND	R_p = 0.087, R_wp = 0.038, R_exp = 0.036, R(F²) = 0.28986, χ² = NOT FOUND	R_p = 0.087, R_wp = 0.038, R_exp = 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
M_r	?	?	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = ?, R_wp = ?, R_exp = ?, χ² = NOT FOUND	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = ?, R_wp = ?, R_exp = ?, χ² = 1.124	R_p = 0.106, R_wp = 0.045, R_exp = 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	?
M_r	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 (°)	2θ_min = ? 2θ_max = ? 2θ_step = ?	2θ_min = ? 2θ_max = ? 2θ_step = ?

Refinement
R factors and goodness of fit	R_p = 0.106, R_wp = 0.045, R_exp = 0.046, R(F²) = 0.24144, χ² = NOT FOUND	R_p = 0.106, R_wp = 0.045, R_exp = 0.046, R(F²) = 0.24144, χ² = NOT FOUND
No. of data points	2747	2747
No. of parameters	?	?
No. of restraints	?	?

Computer programs: GSAS.

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text