Structure of Ce2RhIn8: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials

Moshopoulou, E.G.; Ibberson, R.M.; Sarrao, J.L.; Thompson, J.D.; Fisk, Z.

doi:10.1107/S0108768106003314

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Structure of Ce₂RhIn₈: an example of complementary use of high-resolution neutron powder diffraction and reciprocal-space mapping to study complex materials

E. G. Moshopoulou, R. M. Ibberson, J. L. Sarrao, J. D. Thompson and Z. Fisk

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.

Keywords: neutron powder diffraction; reciprocal-space mapping; polytypic phases; mosaicity; fermion antiferromagnet.

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Supporting information

	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
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768106003314/ws5027sup2.rtv Contains datablock CE2RHIN8_RT_HRP23988_publ
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0108768106003314/ws5027sup3.rtv Contains datablock CE2RHIN8_RT_HRP23988_publ
	Portable Document Format (PDF) file https://doi.org/10.1107/S0108768106003314/ws5027sup4.pdf Supplementary material

Computing details top

Figures top

(CE2RHIN8_RT_HRP23988_phase_1) top

Crystal data top

Ce_1.86In₈Rh_1.0	V = 266.34 (1) Å³
M_r = 1282.75	Z = 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: 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
R_p = 0.068	62 parameters
R_wp = 0.074	0 restraints
R_exp = 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

Ce_1.86In₈Rh_1.0	V = 266.34 (1) Å³
M_r = 1282.75	Z = 1
Tetragonal, P4/mmm	? radiation, λ = ? Å
a = 4.66516 (4) Å	?, ? × ? × ? mm
c = 12.2376 (2) Å

Data collection top

Refinement top

R_p = 0.068	? data points
R_wp = 0.074	62 parameters
R_exp = 0.061	0 restraints
χ² = 1.513

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

	x	y	z	U_iso*/U_eq	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) top

Crystal data top

Rh	V = 46.31 (1) Å³
M_r = 102.91	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.59097 (3) Å	?, ? × ? × ? mm

Data collection top

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
R_p = 0.068	62 parameters
R_wp = 0.074	0 restraints
R_exp = 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
M_r = 102.91	Z = 4
Cubic, Fm3m	? radiation, λ = ? Å
a = 3.59097 (3) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.068	? data points
R_wp = 0.074	62 parameters
R_exp = 0.061	0 restraints
χ² = 1.513

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

	x	y	z	U_iso*/U_eq
RH1	0.0	0.0	0.0	0.0293 (18)*

(CE2RHIN8_RT_HRP23988_phase_3) top

Crystal data top

CeIn₃	V = 103.21 (1) Å³
M_r = 484.58	Z = 1
Cubic, Pm3m	? radiation, λ = ? Å
a = 4.6907 (3) Å	?, ? × ? × ? mm

Data collection top

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
R_p = 0.068	62 parameters
R_wp = 0.074	0 restraints
R_exp = 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
M_r = 484.58	Z = 1
Cubic, Pm3m	? radiation, λ = ? Å
a = 4.6907 (3) Å	?, ? × ? × ? mm

Data collection top

Refinement top

R_p = 0.068	? data points
R_wp = 0.074	62 parameters
R_exp = 0.061	0 restraints
χ² = 1.513

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

	x	y	z	U_iso*/U_eq
CE1	0.0	0.0	0.0	0.025*
IN2	0.0	0.5	0.5	0.025*

(CE2RHIN8_RT_HRP23988_phase_4) top

Crystal data top

In	V = 52.29 (1) Å³
M_r = 114.82	Z = 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: 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
R_p = 0.068	62 parameters
R_wp = 0.074	0 restraints
R_exp = 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
M_r = 114.82	Z = 2
Tetragonal, I4/mmm	? radiation, λ = ? Å
a = 3.25094 (17) Å	?, ? × ? × ? mm
c = 4.9474 (5) Å

Data collection top

Refinement top

R_p = 0.068	? data points
R_wp = 0.074	62 parameters
R_exp = 0.061	0 restraints
χ² = 1.513

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

	x	y	z	U_iso*/U_eq
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	Ce_1.86In₈Rh_1.0	Rh	CeIn₃	In
M_r	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 (°)	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 = 0.068, R_wp = 0.074, R_exp = 0.061, χ² = 1.513	R_p = 0.068, R_wp = 0.074, R_exp = 0.061, χ² = 1.513	R_p = 0.068, R_wp = 0.074, R_exp = 0.061, χ² = 1.513	R_p = 0.068, R_wp = 0.074, R_exp = 0.061, χ² = 1.513
No. of data points	?	?	?	?
No. of parameters	62	62	62	62

Computer programs: GSAS.

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