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The room-temperature crystal structure of the heavy fermion antiferromagnet Ce2RhIn8, dicerium rhodium octaindide, has been studied by a combination of high-resolution synchrotron X-ray reciprocal-space mapping of single crystals and high-resolution time-of-flight neutron powder diffraction. The structure is disordered, exhibiting a complex interplay of non-periodic, partially correlated planar defects, coexistence and segregation of polytypic phases (induced by periodic planar `defects'), mosaicity (i.e. domain misalignment) and non-uniform strain. These effects evolve as a function of temperature in a complicated way, but they remain down to low temperatures. The room-temperature diffraction data are best represented by a complex mixture of two polytypic phases, which are affected by non-periodic, partially correlated planar defects, differ slightly in their tetragonal structures, and exhibit different mosaicities and strain values. Therefore, Ce2RhIn8 approaches the paracrystalline state, rather than the classic crystalline state and thus several of the concepts of conventional single-crystal crystallography are inapplicable. The structural results are discussed in the context of the role of disorder in the heavy-fermion state and in the interplay between superconductivity and magnetism.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768106003314/ws5027sup1.cif
Contains datablocks CE2RHIN8_RT_HRP23988_publ, CE2RHIN8_RT_HRP23988_overall, CE2RHIN8_RT_HRP23988_phase_1, CE2RHIN8_RT_HRP23988_phase_2, CE2RHIN8_RT_HRP23988_phase_3, CE2RHIN8_RT_HRP23988_phase_4, CE2RHIN8_RT_HRP23988_p_01

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768106003314/ws5027sup2.rtv
Contains datablock CE2RHIN8_RT_HRP23988_publ

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768106003314/ws5027sup3.rtv
Contains datablock CE2RHIN8_RT_HRP23988_publ

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768106003314/ws5027sup4.pdf
Supplementary material

Computing details top

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
(CE2RHIN8_RT_HRP23988_phase_1) top
Crystal data top
Ce1.86In8Rh1.0V = 266.34 (1) Å3
Mr = 1282.75Z = 1
Tetragonal, P4/mmm? radiation, λ = ? Å
a = 4.66516 (4) Å?, ? × ? × ? mm
c = 12.2376 (2) Å
Data collection top
Refinement top
Least-squares matrix: fullProfile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 145.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 37.53 #9 (gam-2) = 4.08 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 443.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 16.91 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 941.5 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 5.82 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 458.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 5.82 #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
Rp = 0.06862 parameters
Rwp = 0.0740 restraints
Rexp = 0.061(Δ/σ)max = 0.01
χ2 = 1.513Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.537256 2: 9.731930E-03 3: 6.966900E-03 4: -1.055580E-02 5: -7.194080E-03 6: -3.915990E-05 7: -2.074340E-02 8: -1.686940E-02 9: -5.928030E-0310: -1.494990E-02
? data pointsPreferred orientation correction: Spherical Harmonic ODF PHASE 4 spherical harmonic order= 12 The sample symmetry is: cylindrical (fiber texture) Index = 2 0 0 Coeff= 0.3019 Index = 4 0 0 Coeff= -0.4322 Index = 4 0 4 Coeff= 0.1082 Index = 6 0 0 Coeff= 0.5795 Index = 6 0 4 Coeff= 0.1574 Index = 8 0 0 Coeff= -0.0404 Index = 8 0 4 Coeff= 0.3771 Index = 8 0 8 Coeff= -0.2692 Index = 10 0 0 Coeff= -1.4613 Index = 10 0 4 Coeff= -0.2890 Index = 10 0 8 Coeff= -0.1564 Index = 12 0 0 Coeff= 1.2912 Index = 12 0 4 Coeff= 0.8579 Index = 12 0 8 Coeff= 0.1515 Index = 12 0 12 Coeff= -0.4740
Crystal data top
Ce1.86In8Rh1.0V = 266.34 (1) Å3
Mr = 1282.75Z = 1
Tetragonal, P4/mmm? radiation, λ = ? Å
a = 4.66516 (4) Å?, ? × ? × ? mm
c = 12.2376 (2) Å
Data collection top
Refinement top
Rp = 0.068? data points
Rwp = 0.07462 parameters
Rexp = 0.0610 restraints
χ2 = 1.513
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
CE10.00.00.3066 (3)0.009080.929 (30)
RH20.00.00.00.027861.0 (0)
IN30.00.50.1181 (3)0.02032
IN40.00.50.50.02168
IN50.50.50.3037 (5)0.02557
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
CE10.010 (3)0.010 (3)0.008 (4)0.00.00.0
RH20.022 (4)0.022 (4)0.040 (8)0.00.00.0
IN30.029 (3)0.012 (3)0.021 (3)0.00.00.0
IN40.040 (5)0.008 (4)0.017 (4)0.00.00.0
IN50.019 (3)0.019 (3)0.038 (5)0.00.00.0
(CE2RHIN8_RT_HRP23988_phase_2) top
Crystal data top
RhV = 46.31 (1) Å3
Mr = 102.91Z = 4
Cubic, Fm3m? radiation, λ = ? Å
a = 3.59097 (3) Å?, ? × ? × ? mm
Data collection top
Refinement top
Least-squares matrix: fullProfile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 145.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 37.53 #9 (gam-2) = 4.08 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 443.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 16.91 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 941.5 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 5.82 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 458.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 5.82 #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
Rp = 0.06862 parameters
Rwp = 0.0740 restraints
Rexp = 0.061(Δ/σ)max = 0.01
χ2 = 1.513Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.537256 2: 9.731930E-03 3: 6.966900E-03 4: -1.055580E-02 5: -7.194080E-03 6: -3.915990E-05 7: -2.074340E-02 8: -1.686940E-02 9: -5.928030E-0310: -1.494990E-02
? data pointsPreferred orientation correction: Spherical Harmonic ODF PHASE 4 spherical harmonic order= 12 The sample symmetry is: cylindrical (fiber texture) Index = 2 0 0 Coeff= 0.3019 Index = 4 0 0 Coeff= -0.4322 Index = 4 0 4 Coeff= 0.1082 Index = 6 0 0 Coeff= 0.5795 Index = 6 0 4 Coeff= 0.1574 Index = 8 0 0 Coeff= -0.0404 Index = 8 0 4 Coeff= 0.3771 Index = 8 0 8 Coeff= -0.2692 Index = 10 0 0 Coeff= -1.4613 Index = 10 0 4 Coeff= -0.2890 Index = 10 0 8 Coeff= -0.1564 Index = 12 0 0 Coeff= 1.2912 Index = 12 0 4 Coeff= 0.8579 Index = 12 0 8 Coeff= 0.1515 Index = 12 0 12 Coeff= -0.4740
Crystal data top
RhV = 46.31 (1) Å3
Mr = 102.91Z = 4
Cubic, Fm3m? radiation, λ = ? Å
a = 3.59097 (3) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = 0.068? data points
Rwp = 0.07462 parameters
Rexp = 0.0610 restraints
χ2 = 1.513
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
RH10.00.00.00.0293 (18)*
(CE2RHIN8_RT_HRP23988_phase_3) top
Crystal data top
CeIn3V = 103.21 (1) Å3
Mr = 484.58Z = 1
Cubic, Pm3m? radiation, λ = ? Å
a = 4.6907 (3) Å?, ? × ? × ? mm
Data collection top
Refinement top
Least-squares matrix: fullProfile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 145.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 37.53 #9 (gam-2) = 4.08 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 443.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 16.91 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 941.5 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 5.82 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 458.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 5.82 #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
Rp = 0.06862 parameters
Rwp = 0.0740 restraints
Rexp = 0.061(Δ/σ)max = 0.01
χ2 = 1.513Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.537256 2: 9.731930E-03 3: 6.966900E-03 4: -1.055580E-02 5: -7.194080E-03 6: -3.915990E-05 7: -2.074340E-02 8: -1.686940E-02 9: -5.928030E-0310: -1.494990E-02
? data pointsPreferred orientation correction: Spherical Harmonic ODF PHASE 4 spherical harmonic order= 12 The sample symmetry is: cylindrical (fiber texture) Index = 2 0 0 Coeff= 0.3019 Index = 4 0 0 Coeff= -0.4322 Index = 4 0 4 Coeff= 0.1082 Index = 6 0 0 Coeff= 0.5795 Index = 6 0 4 Coeff= 0.1574 Index = 8 0 0 Coeff= -0.0404 Index = 8 0 4 Coeff= 0.3771 Index = 8 0 8 Coeff= -0.2692 Index = 10 0 0 Coeff= -1.4613 Index = 10 0 4 Coeff= -0.2890 Index = 10 0 8 Coeff= -0.1564 Index = 12 0 0 Coeff= 1.2912 Index = 12 0 4 Coeff= 0.8579 Index = 12 0 8 Coeff= 0.1515 Index = 12 0 12 Coeff= -0.4740
Crystal data top
CeIn3V = 103.21 (1) Å3
Mr = 484.58Z = 1
Cubic, Pm3m? radiation, λ = ? Å
a = 4.6907 (3) Å?, ? × ? × ? mm
Data collection top
Refinement top
Rp = 0.068? data points
Rwp = 0.07462 parameters
Rexp = 0.0610 restraints
χ2 = 1.513
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
CE10.00.00.00.025*
IN20.00.50.50.025*
(CE2RHIN8_RT_HRP23988_phase_4) top
Crystal data top
InV = 52.29 (1) Å3
Mr = 114.82Z = 2
Tetragonal, I4/mmm? radiation, λ = ? Å
a = 3.25094 (17) Å?, ? × ? × ? mm
c = 4.9474 (5) Å
Data collection top
Refinement top
Least-squares matrix: fullProfile function: TOF Profile function number 3 with 21 terms Profile coefficients for exponential pseudovoigt convolution Von Dreele, 1990 (unpublished) #1 (alp ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 145.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 37.53 #9 (gam-2) = 4.08 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 443.9 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 16.91 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 941.5 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 5.82 #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 ) = 0.1359 #2 (bet-0) = 0.021086 #3 (bet-1) = 0.011943 #4 (sig-0) = 0.0 #5 (sig-1) = 458.0 #6 (sig-2) = 0.0 #7 (gam-0) = 0.00 #8 (gam-1) = 5.82 #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
Rp = 0.06862 parameters
Rwp = 0.0740 restraints
Rexp = 0.061(Δ/σ)max = 0.01
χ2 = 1.513Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 0.537256 2: 9.731930E-03 3: 6.966900E-03 4: -1.055580E-02 5: -7.194080E-03 6: -3.915990E-05 7: -2.074340E-02 8: -1.686940E-02 9: -5.928030E-0310: -1.494990E-02
? data pointsPreferred orientation correction: Spherical Harmonic ODF PHASE 4 spherical harmonic order= 12 The sample symmetry is: cylindrical (fiber texture) Index = 2 0 0 Coeff= 0.3019 Index = 4 0 0 Coeff= -0.4322 Index = 4 0 4 Coeff= 0.1082 Index = 6 0 0 Coeff= 0.5795 Index = 6 0 4 Coeff= 0.1574 Index = 8 0 0 Coeff= -0.0404 Index = 8 0 4 Coeff= 0.3771 Index = 8 0 8 Coeff= -0.2692 Index = 10 0 0 Coeff= -1.4613 Index = 10 0 4 Coeff= -0.2890 Index = 10 0 8 Coeff= -0.1564 Index = 12 0 0 Coeff= 1.2912 Index = 12 0 4 Coeff= 0.8579 Index = 12 0 8 Coeff= 0.1515 Index = 12 0 12 Coeff= -0.4740
Crystal data top
InV = 52.29 (1) Å3
Mr = 114.82Z = 2
Tetragonal, I4/mmm? radiation, λ = ? Å
a = 3.25094 (17) Å?, ? × ? × ? mm
c = 4.9474 (5) Å
Data collection top
Refinement top
Rp = 0.068? data points
Rwp = 0.07462 parameters
Rexp = 0.0610 restraints
χ2 = 1.513
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
IN10.00.00.00.063 (8)*

Experimental details

(CE2RHIN8_RT_HRP23988_phase_1)(CE2RHIN8_RT_HRP23988_phase_2)(CE2RHIN8_RT_HRP23988_phase_3)(CE2RHIN8_RT_HRP23988_phase_4)
Crystal data
Chemical formulaCe1.86In8Rh1.0RhCeIn3In
Mr1282.75102.91484.58114.82
Crystal system, space groupTetragonal, P4/mmmCubic, Fm3mCubic, Pm3mTetragonal, I4/mmm
Temperature (K)????
a, b, c (Å)4.66516 (4), 4.66516, 12.2376 (2)3.59097 (3), 3.590966, 3.5909664.6907 (3), 4.69074, 4.690743.25094 (17), 3.25094, 4.9474 (5)
α, β, γ (°)90, 90, 9090, 90, 9090, 90, 9090, 90, 90
V3)266.34 (1)46.31 (1)103.21 (1)52.29 (1)
Z1412
Radiation type?, λ = ? Å?, λ = ? Å?, λ = ? Å?, λ = ? Å
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
Diffractometer????
Specimen mounting????
Data collection mode????
Scan method????
2θ values (°)2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?2θmin = ? 2θmax = ? 2θstep = ?
Refinement
R factors and goodness of fitRp = 0.068, Rwp = 0.074, Rexp = 0.061, χ2 = 1.513Rp = 0.068, Rwp = 0.074, Rexp = 0.061, χ2 = 1.513Rp = 0.068, Rwp = 0.074, Rexp = 0.061, χ2 = 1.513Rp = 0.068, Rwp = 0.074, Rexp = 0.061, χ2 = 1.513
No. of data points????
No. of parameters62626262

Computer programs: GSAS.

 

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