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
(CE2RHIN8_RT_HRP23988_phase_1)
top
Crystal data top
Ce1.86In8Rh1.0 | V = 266.34 (1) Å3 |
Mr = 1282.75 | Z = 1 |
Tetragonal, P4/mmm | ? radiation, λ = ? Å |
a = 4.66516 (4) Å | ?, ? × ? × ? mm |
c = 12.2376 (2) Å | |
Refinement top
Least-squares matrix: full | Profile 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convolution Von Dreele, 1990 (unpublished)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convolution Von Dreele, 1990 (unpublished)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 = 0.068 | 62 parameters |
Rwp = 0.074 | 0 restraints |
Rexp = 0.061 | (Δ/σ)max = 0.01 |
χ2 = 1.513 | Background 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 points | Preferred 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
Ce1.86In8Rh1.0 | V = 266.34 (1) Å3 |
Mr = 1282.75 | Z = 1 |
Tetragonal, P4/mmm | ? radiation, λ = ? Å |
a = 4.66516 (4) Å | ?, ? × ? × ? mm |
c = 12.2376 (2) Å | |
Refinement top
Rp = 0.068 | ? data points |
Rwp = 0.074 | 62 parameters |
Rexp = 0.061 | 0 restraints |
χ2 = 1.513 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
CE1 | 0.0 | 0.0 | 0.3066 (3) | 0.00908 | 0.929 (30) |
RH2 | 0.0 | 0.0 | 0.0 | 0.02786 | 1.0 (0) |
IN3 | 0.0 | 0.5 | 0.1181 (3) | 0.02032 | |
IN4 | 0.0 | 0.5 | 0.5 | 0.02168 | |
IN5 | 0.5 | 0.5 | 0.3037 (5) | 0.02557 | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
CE1 | 0.010 (3) | 0.010 (3) | 0.008 (4) | 0.0 | 0.0 | 0.0 |
RH2 | 0.022 (4) | 0.022 (4) | 0.040 (8) | 0.0 | 0.0 | 0.0 |
IN3 | 0.029 (3) | 0.012 (3) | 0.021 (3) | 0.0 | 0.0 | 0.0 |
IN4 | 0.040 (5) | 0.008 (4) | 0.017 (4) | 0.0 | 0.0 | 0.0 |
IN5 | 0.019 (3) | 0.019 (3) | 0.038 (5) | 0.0 | 0.0 | 0.0 |
(CE2RHIN8_RT_HRP23988_phase_2)
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Crystal data top
Rh | V = 46.31 (1) Å3 |
Mr = 102.91 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.59097 (3) Å | ?, ? × ? × ? mm |
Refinement top
Least-squares matrix: full | Profile 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 = 0.068 | 62 parameters |
Rwp = 0.074 | 0 restraints |
Rexp = 0.061 | (Δ/σ)max = 0.01 |
χ2 = 1.513 | Background 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 points | Preferred 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
Rh | V = 46.31 (1) Å3 |
Mr = 102.91 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 3.59097 (3) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.068 | ? data points |
Rwp = 0.074 | 62 parameters |
Rexp = 0.061 | 0 restraints |
χ2 = 1.513 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
RH1 | 0.0 | 0.0 | 0.0 | 0.0293 (18)* | |
(CE2RHIN8_RT_HRP23988_phase_3)
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Crystal data top
CeIn3 | V = 103.21 (1) Å3 |
Mr = 484.58 | Z = 1 |
Cubic, Pm3m | ? radiation, λ = ? Å |
a = 4.6907 (3) Å | ?, ? × ? × ? mm |
Refinement top
Least-squares matrix: full | Profile 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 = 0.068 | 62 parameters |
Rwp = 0.074 | 0 restraints |
Rexp = 0.061 | (Δ/σ)max = 0.01 |
χ2 = 1.513 | Background 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 points | Preferred 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
CeIn3 | V = 103.21 (1) Å3 |
Mr = 484.58 | Z = 1 |
Cubic, Pm3m | ? radiation, λ = ? Å |
a = 4.6907 (3) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.068 | ? data points |
Rwp = 0.074 | 62 parameters |
Rexp = 0.061 | 0 restraints |
χ2 = 1.513 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
CE1 | 0.0 | 0.0 | 0.0 | 0.025* | |
IN2 | 0.0 | 0.5 | 0.5 | 0.025* | |
(CE2RHIN8_RT_HRP23988_phase_4)
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Crystal data top
In | V = 52.29 (1) Å3 |
Mr = 114.82 | Z = 2 |
Tetragonal, I4/mmm | ? radiation, λ = ? Å |
a = 3.25094 (17) Å | ?, ? × ? × ? mm |
c = 4.9474 (5) Å | |
Refinement top
Least-squares matrix: full | Profile 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 = 0.068 | 62 parameters |
Rwp = 0.074 | 0 restraints |
Rexp = 0.061 | (Δ/σ)max = 0.01 |
χ2 = 1.513 | Background 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 points | Preferred 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
In | V = 52.29 (1) Å3 |
Mr = 114.82 | Z = 2 |
Tetragonal, I4/mmm | ? radiation, λ = ? Å |
a = 3.25094 (17) Å | ?, ? × ? × ? mm |
c = 4.9474 (5) Å | |
Refinement top
Rp = 0.068 | ? data points |
Rwp = 0.074 | 62 parameters |
Rexp = 0.061 | 0 restraints |
χ2 = 1.513 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
IN1 | 0.0 | 0.0 | 0.0 | 0.063 (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 formula | Ce1.86In8Rh1.0 | Rh | CeIn3 | In |
Mr | 1282.75 | 102.91 | 484.58 | 114.82 |
Crystal system, space group | Tetragonal, P4/mmm | Cubic, Fm3m | Cubic, Pm3m | Tetragonal, I4/mmm |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 4.66516 (4), 4.66516, 12.2376 (2) | 3.59097 (3), 3.590966, 3.590966 | 4.6907 (3), 4.69074, 4.69074 | 3.25094 (17), 3.25094, 4.9474 (5) |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 266.34 (1) | 46.31 (1) | 103.21 (1) | 52.29 (1) |
Z | 1 | 4 | 1 | 2 |
Radiation type | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
|
Data collection |
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
|
Refinement |
R factors and goodness of fit | Rp = 0.068, Rwp = 0.074, Rexp = 0.061, χ2 = 1.513 | Rp = 0.068, Rwp = 0.074, Rexp = 0.061, χ2 = 1.513 | Rp = 0.068, Rwp = 0.074, Rexp = 0.061, χ2 = 1.513 | Rp = 0.068, Rwp = 0.074, Rexp = 0.061, χ2 = 1.513 |
No. of data points | ? | ? | ? | ? |
No. of parameters | 62 | 62 | 62 | 62 |