High-pressure phase transitions and equations of state in NiSi. II. Experimental results

Lord, O.T.; Vočadlo, L.; Wood, I.G.; Dobson, D.P.; Clark, S.M.; Walter, M.J.

doi:10.1107/S0021889812016809

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High-pressure phase transitions and equations of state in NiSi. II. Experimental results

O. T. Lord, L. Vočadlo, I. G. Wood, D. P. Dobson, S. M. Clark and M. J. Walter

The high-pressure structures of nickel monosilicide (NiSi) have been investigated to 124 GPa by synchrotron-based X-ray powder diffraction studies of quenched samples from laser-heated diamond anvil cell experiments, and the equations of state of three of these phases have been determined at room temperature. NiSi transforms from the MnP (B31) structure (space group Pnma) to the [epsilon]

-FeSi (B20) structure (space group P2₁3) at 12.5 ± 4.5 GPa and 1550 ± 150 K. Upon further compression, the CsCl (B2) structure (space group Pm3m) becomes stable at 46 ± 3 GPa and 1900 ± 150 K. Thus, NiSi will be in the B2 structure throughout the majority of the Earth's mantle and its entire core, and will likely form a solid solution with FeSi, which is already known to undergo a B20 → B2 transition at high pressure. Data from the quenched (room-temperature) samples of all three phases have been fitted to the third-order Birch–Murnaghan equation of state. For the MnP (B31) structure this yields K₀ = 165 ± 3 GPa with K₀′ fixed at 4 and V₀ fixed at 12.1499 Å³ atom⁻¹ [V₀ from unpublished neutron diffraction measurements on the same batch of starting material; Wood (2011), personal communication]. For the [epsilon]

-FeSi (B20) structure, K₀ =161± 3 GPa and K₀′ = 5.6 ± 0.2 with V₀ fixed at 11.4289 Å³ atom⁻¹. For the CsCl (B2) structure, K₀ = 200 ± 9 GPa, K₀′ = 4.6 ± 0.1 and V₀ = 11.09 ± 0.05 Å³ atom⁻¹. The ambient volume of NiSi, therefore, decreases by 6% at the first phase transition and then by a further 3% at the transition to the CsCl structure. Traces of additional NiSi structures predicted by Vočadlo, Wood & Dobson [J. Appl. Cryst. (2012), 45, 186–196; part I], and labelled therein as Pbma-I, Pnma-II, and possibly also Pnma-III and P4/nmm, have been detected.

Keywords: NiSi; nickel silicide; diamond anvil cells; equations of state; high pressure; Earth's core.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889812016809/ks5299sup1.cif Contains datablocks OTLALS014_015_IGW_L2_publ, OTLALS014_015_IGW_L2_overall, OTLALS014_015_IGW_L2_phase_1, OTLALS014_015_IGW_L2_phase_2, OTLALS014_015_IGW_L2_phase_3, OTLALS014_015_IGW_L2_phase_4, OTLALS014_015_IGW_L2_phase_5, OTLALS014_015_IGW_L2_phase_6, OTLALS014_015_IGW_L2_p_01
	Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889812016809/ks5299sup2.cif Contains datablocks OTLALS010_049_IGW_L_publ, OTLALS010_049_IGW_L_overall, OTLALS010_049_IGW_L_phase_1, OTLALS010_049_IGW_L_phase_2, OTLALS010_049_IGW_L_phase_3, OTLALS010_049_IGW_L_phase_4, OTLALS010_049_IGW_L_phase_5, OTLALS010_049_IGW_L_p_01
	Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889812016809/ks5299sup3.cif Contains datablocks OTLALS014_007_IGW_L_publ, OTLALS014_007_IGW_L_overall, OTLALS014_007_IGW_L_phase_1, OTLALS014_007_IGW_L_phase_2, OTLALS014_007_IGW_L_phase_3, OTLALS014_007_IGW_L_phase_4, OTLALS014_007_IGW_L_phase_5, OTLALS014_007_IGW_L_p_01
	Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889812016809/ks5299sup4.cif Contains datablocks OTLALS010_031_IGW_L1_publ, OTLALS010_031_IGW_L1_overall, OTLALS010_031_IGW_L1_phase_1, OTLALS010_031_IGW_L1_phase_2, OTLALS010_031_IGW_L1_phase_3, OTLALS010_031_IGW_L1_phase_4, OTLALS010_031_IGW_L1_phase_5, OTLALS010_031_IGW_L1_p_01
	Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889812016809/ks5299sup5.cif Contains datablocks OTLALS010_009_publ, OTLALS010_009_overall, OTLALS010_009_phase_1, OTLALS010_009_phase_2, OTLALS010_009_phase_3, OTLALS010_009_phase_4, OTLALS010_009_p_01

Computing details top

(OTLALS014_015_IGW_L2_phase_1) top

Crystal data top

Re	V = 24.24 (1) Å³
M_r = 186.21	Z = 2
Hexagonal, P6₃/mmc	? radiation, λ = 0.6199 Å
a = 2.59652 (5) Å	?, ? × ? × ? mm
c = 4.1517 (6) Å

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

Least-squares matrix: full	1940 data points
R_p = 0.003	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 772.149 #3(GW) = -45.056 #4(LX) = 0.000 #5(LY) = 52.640 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = ******** #3(GW) = 220.821 #4(LX) = 0.000 #5(LY) = 23.852 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 1782.270 #3(GW) = -125.060 #4(LX) = 1.990 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 96.966 #3(GW) = 95.200 #4(LX) = 0.000 #5(LY) = 0.942 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 20.000 #3(GW) = 35.000 #4(LX) = 0.000 #5(LY) = 0.940 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = -230.690 #3(GW) = 50.998 #4(LX) = 0.000 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109	Background function: GSAS Background function number 1 with 14 terms. Shifted Chebyshev function of 1st kind 1: 4194.75 2: 210.699 3: -403.025 4: -468.778 5: 10.1161 6: 57.7254 7: 5.01175 8: 14.3903 9: -4.38379 10: -5.93273 11: 4.38885 12: 4.50658 13: -4.25567 14: -0.515794

Crystal data top

Re	V = 24.24 (1) Å³
M_r = 186.21	Z = 2
Hexagonal, P6₃/mmc	? radiation, λ = 0.6199 Å
a = 2.59652 (5) Å	?, ? × ? × ? mm
c = 4.1517 (6) Å

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

R_p = 0.003	1940 data points
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109

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

	x	y	z	U_iso*/U_eq
RE1	0.66667	0.33333	0.25	0.01*

Geometric parameters (Å, º) top

RE1—RE1ⁱ	2.5965 (1)	RE1—RE1^vii	2.5606 (2)
RE1—RE1ⁱⁱ	2.5965 (1)	RE1—RE1^viii	2.5606 (2)
RE1—RE1ⁱⁱⁱ	2.5965 (1)	RE1—RE1^ix	2.5606 (2)
RE1—RE1^iv	2.5965 (1)	RE1—RE1^x	2.5606 (2)
RE1—RE1^v	2.5965 (1)	RE1—RE1^xi	2.5606 (2)
RE1—RE1^vi	2.5965 (1)	RE1—RE1^xii	2.5606 (2)

RE1ⁱ—RE1—RE1ⁱⁱ	60.0	RE1^iv—RE1—RE1^viii	120.466 (3)
RE1ⁱ—RE1—RE1ⁱⁱⁱ	60.0	RE1^iv—RE1—RE1^ix	59.534 (3)
RE1ⁱ—RE1—RE1^iv	120.0	RE1^iv—RE1—RE1^x	59.534 (3)
RE1ⁱ—RE1—RE1^v	120.0	RE1^iv—RE1—RE1^xi	89.9999
RE1ⁱ—RE1—RE1^vi	180.0	RE1^iv—RE1—RE1^xii	89.9999
RE1ⁱ—RE1—RE1^vii	59.535 (3)	RE1^v—RE1—RE1^vi	60.0
RE1ⁱ—RE1—RE1^viii	59.535 (3)	RE1^v—RE1—RE1^vii	89.9999
RE1ⁱ—RE1—RE1^ix	90.0002	RE1^v—RE1—RE1^viii	89.9999
RE1ⁱ—RE1—RE1^x	90.0002	RE1^v—RE1—RE1^ix	120.466 (3)
RE1ⁱ—RE1—RE1^xi	120.466 (3)	RE1^v—RE1—RE1^x	120.466 (3)
RE1ⁱ—RE1—RE1^xii	120.466 (3)	RE1^v—RE1—RE1^xi	59.534 (3)
RE1ⁱⁱ—RE1—RE1ⁱⁱⁱ	120.0	RE1^v—RE1—RE1^xii	59.534 (3)
RE1ⁱⁱ—RE1—RE1^iv	60.0	RE1^vi—RE1—RE1^vii	120.466 (3)
RE1ⁱⁱ—RE1—RE1^v	180.0	RE1^vi—RE1—RE1^viii	120.466 (3)
RE1ⁱⁱ—RE1—RE1^vi	120.0	RE1^vi—RE1—RE1^ix	89.9998
RE1ⁱⁱ—RE1—RE1^vii	90.0001	RE1^vi—RE1—RE1^x	89.9998
RE1ⁱⁱ—RE1—RE1^viii	90.0001	RE1^vi—RE1—RE1^xi	59.534 (3)
RE1ⁱⁱ—RE1—RE1^ix	59.534 (3)	RE1^vi—RE1—RE1^xii	59.534 (3)
RE1ⁱⁱ—RE1—RE1^x	59.534 (3)	RE1^vii—RE1—RE1^viii	108.329 (7)
RE1ⁱⁱ—RE1—RE1^xi	120.466 (3)	RE1^vii—RE1—RE1^ix	60.931 (6)
RE1ⁱⁱ—RE1—RE1^xii	120.466 (3)	RE1^vii—RE1—RE1^x	145.958 (3)
RE1ⁱⁱⁱ—RE1—RE1^iv	180.0	RE1^vii—RE1—RE1^xi	60.931 (6)
RE1ⁱⁱⁱ—RE1—RE1^v	60.0	RE1^vii—RE1—RE1^xii	145.957 (3)
RE1ⁱⁱⁱ—RE1—RE1^vi	120.0	RE1^viii—RE1—RE1^ix	145.958 (3)
RE1ⁱⁱⁱ—RE1—RE1^vii	59.534 (3)	RE1^viii—RE1—RE1^x	60.931 (6)
RE1ⁱⁱⁱ—RE1—RE1^viii	59.534 (3)	RE1^viii—RE1—RE1^xi	145.957 (3)
RE1ⁱⁱⁱ—RE1—RE1^ix	120.466 (3)	RE1^viii—RE1—RE1^xii	60.931 (6)
RE1ⁱⁱⁱ—RE1—RE1^x	120.466 (3)	RE1^ix—RE1—RE1^x	108.329 (7)
RE1ⁱⁱⁱ—RE1—RE1^xi	90.0001	RE1^ix—RE1—RE1^xi	60.931 (6)
RE1ⁱⁱⁱ—RE1—RE1^xii	90.0001	RE1^ix—RE1—RE1^xii	145.957 (3)
RE1^iv—RE1—RE1^v	120.0	RE1^x—RE1—RE1^xi	145.957 (3)
RE1^iv—RE1—RE1^vi	60.0	RE1^x—RE1—RE1^xii	60.931 (6)
RE1^iv—RE1—RE1^vii	120.466 (3)	RE1^xi—RE1—RE1^xii	108.329 (7)

Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z; (iii) x, y−1, z; (iv) x, y+1, z; (v) x+1, y, z; (vi) x+1, y+1, z; (vii) x−y, x−1, z−1/2; (viii) x−y, x−1, z+1/2; (ix) x−y, x, z−1/2; (x) x−y, x, z+1/2; (xi) x−y+1, x, z−1/2; (xii) x−y+1, x, z+1/2.

(OTLALS014_015_IGW_L2_phase_2) top

Crystal data top

ClNa	V = 20.52 (1) Å³
M_r = 58.44	Z = 1
Cubic, Pm3m	? radiation, λ = 0.6199 Å
a = 2.73757 (6) Å	?, ? × ? × ? mm

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

Least-squares matrix: full	1940 data points
R_p = 0.003	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 772.149 #3(GW) = -45.056 #4(LX) = 0.000 #5(LY) = 52.640 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = ******** #3(GW) = 220.821 #4(LX) = 0.000 #5(LY) = 23.852 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 1782.270 #3(GW) = -125.060 #4(LX) = 1.990 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 96.966 #3(GW) = 95.200 #4(LX) = 0.000 #5(LY) = 0.942 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 20.000 #3(GW) = 35.000 #4(LX) = 0.000 #5(LY) = 0.940 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = -230.690 #3(GW) = 50.998 #4(LX) = 0.000 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109	Background function: GSAS Background function number 1 with 14 terms. Shifted Chebyshev function of 1st kind 1: 4194.75 2: 210.699 3: -403.025 4: -468.778 5: 10.1161 6: 57.7254 7: 5.01175 8: 14.3903 9: -4.38379 10: -5.93273 11: 4.38885 12: 4.50658 13: -4.25567 14: -0.515794

Crystal data top

ClNa	V = 20.52 (1) Å³
M_r = 58.44	Z = 1
Cubic, Pm3m	? radiation, λ = 0.6199 Å
a = 2.73757 (6) Å	?, ? × ? × ? mm

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

R_p = 0.003	1940 data points
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109

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

	x	y	z	U_iso*/U_eq
NA1	0.0	0.0	0.0	0.01*
CL2	0.5	0.5	0.5	0.01*

Geometric parameters (Å, º) top

NA1—NA1ⁱ	3.8715 (1)	NA1—CL2ⁱⁱ	2.3708 (1)
NA1—NA1ⁱⁱ	3.8715 (1)	NA1—CL2ⁱⁱⁱ	2.3708 (1)
NA1—NA1ⁱⁱⁱ	2.7376 (1)	NA1—CL2^vi	2.3708 (1)
NA1—NA1^iv	3.8715 (1)	NA1—CL2^vii	2.3708 (1)
NA1—NA1^v	3.8715 (1)	NA1—CL2^ix	2.3708 (1)
NA1—NA1^vi	3.8715 (1)	NA1—CL2	2.3708 (1)
NA1—NA1^vii	2.7376 (1)	CL2—NA1	2.3708 (1)
NA1—NA1^viii	3.8715 (1)	CL2—NA1^x	2.3708 (1)
NA1—NA1^ix	2.7376 (1)	CL2—NA1^xii	2.3708 (1)
NA1—NA1^x	2.7376 (1)	CL2—NA1^xiii	2.3708 (1)
NA1—NA1^xi	3.8715 (1)	CL2—NA1^xvi	2.3708 (1)
NA1—NA1^xii	2.7376 (1)	CL2—NA1^xvii	2.3708 (1)
NA1—NA1^xiii	3.8715 (1)	CL2—NA1^xviii	2.3708 (1)
NA1—NA1^xiv	3.8715 (1)	CL2—NA1^xx	2.3708 (1)
NA1—NA1^xv	3.8715 (1)	CL2—CL2ⁱⁱⁱ	2.7376 (1)
NA1—NA1^xvi	2.7376 (1)	CL2—CL2^vii	2.7376 (1)
NA1—NA1^xvii	3.8715 (1)	CL2—CL2^ix	2.7376 (1)
NA1—NA1^xviii	3.8715 (1)	CL2—CL2^x	2.7376 (1)
NA1—CL2^xix	2.3708 (1)	CL2—CL2^xii	2.7376 (1)
NA1—CL2ⁱ	2.3708 (1)	CL2—CL2^xvi	2.7376 (1)

NA1ⁱⁱⁱ—NA1—NA1^vii	90.0	NA1—CL2—NA1^x	70.5288 (15)
NA1ⁱⁱⁱ—NA1—NA1^ix	90.0	NA1—CL2—NA1^xii	70.5288 (8)
NA1ⁱⁱⁱ—NA1—NA1^x	90.0	NA1—CL2—NA1^xiii	109.4712 (8)
NA1ⁱⁱⁱ—NA1—NA1^xii	90.0	NA1—CL2—NA1^xvi	70.5288 (8)
NA1ⁱⁱⁱ—NA1—NA1^xvi	180.0	NA1—CL2—NA1^xvii	109.4712 (8)
NA1ⁱⁱⁱ—NA1—CL2^xix	54.7356 (4)	NA1—CL2—NA1^xviii	109.4712 (15)
NA1ⁱⁱⁱ—NA1—CL2ⁱ	54.7356 (4)	NA1—CL2—NA1^xx	180.0
NA1ⁱⁱⁱ—NA1—CL2ⁱⁱ	54.7356 (4)	NA1—CL2—CL2ⁱⁱⁱ	54.7356 (4)
NA1ⁱⁱⁱ—NA1—CL2ⁱⁱⁱ	54.7356 (4)	NA1—CL2—CL2^vii	54.7356 (4)
NA1ⁱⁱⁱ—NA1—CL2^vi	125.2644 (4)	NA1—CL2—CL2^ix	54.7356 (8)
NA1ⁱⁱⁱ—NA1—CL2^vii	125.2644 (4)	NA1—CL2—CL2^x	125.2644 (8)
NA1ⁱⁱⁱ—NA1—CL2^ix	125.2644 (4)	NA1—CL2—CL2^xii	125.2644 (4)
NA1ⁱⁱⁱ—NA1—CL2	125.2644 (4)	NA1—CL2—CL2^xvi	125.2644 (4)
NA1^vii—NA1—NA1^ix	90.0	NA1^x—CL2—NA1^xii	109.4712 (8)
NA1^vii—NA1—NA1^x	90.0	NA1^x—CL2—NA1^xiii	70.5288 (8)
NA1^vii—NA1—NA1^xii	180.0	NA1^x—CL2—NA1^xvi	109.4712 (8)
NA1^vii—NA1—NA1^xvi	90.0	NA1^x—CL2—NA1^xvii	70.5288 (8)
NA1^vii—NA1—CL2^xix	54.7356 (4)	NA1^x—CL2—NA1^xviii	180.0
NA1^vii—NA1—CL2ⁱ	54.7356 (4)	NA1^x—CL2—NA1^xx	109.4712 (15)
NA1^vii—NA1—CL2ⁱⁱ	125.2644 (4)	NA1^x—CL2—CL2ⁱⁱⁱ	54.7356 (4)
NA1^vii—NA1—CL2ⁱⁱⁱ	125.2644 (4)	NA1^x—CL2—CL2^vii	54.7356 (4)
NA1^vii—NA1—CL2^vi	54.7356 (4)	NA1^x—CL2—CL2^ix	125.2644 (8)
NA1^vii—NA1—CL2^vii	54.7356 (4)	NA1^x—CL2—CL2^x	54.7356 (8)
NA1^vii—NA1—CL2^ix	125.2644 (4)	NA1^x—CL2—CL2^xii	125.2644 (4)
NA1^vii—NA1—CL2	125.2644 (4)	NA1^x—CL2—CL2^xvi	125.2644 (4)
NA1^ix—NA1—NA1^x	180.0	NA1^xii—CL2—NA1^xiii	70.5288 (15)
NA1^ix—NA1—NA1^xii	90.0	NA1^xii—CL2—NA1^xvi	109.4712 (15)
NA1^ix—NA1—NA1^xvi	90.0	NA1^xii—CL2—NA1^xvii	180.0
NA1^ix—NA1—CL2^xix	54.7356 (8)	NA1^xii—CL2—NA1^xviii	70.5288 (8)
NA1^ix—NA1—CL2ⁱ	125.2644 (8)	NA1^xii—CL2—NA1^xx	109.4712 (8)
NA1^ix—NA1—CL2ⁱⁱ	54.7356 (8)	NA1^xii—CL2—CL2ⁱⁱⁱ	54.7356 (4)
NA1^ix—NA1—CL2ⁱⁱⁱ	125.2644 (8)	NA1^xii—CL2—CL2^vii	125.2644 (4)
NA1^ix—NA1—CL2^vi	54.7356 (8)	NA1^xii—CL2—CL2^ix	54.7356 (8)
NA1^ix—NA1—CL2^vii	125.2644 (8)	NA1^xii—CL2—CL2^x	125.2644 (8)
NA1^ix—NA1—CL2^ix	54.7356 (8)	NA1^xii—CL2—CL2^xii	54.7356 (4)
NA1^ix—NA1—CL2	125.2644 (8)	NA1^xii—CL2—CL2^xvi	125.2644 (4)
NA1^x—NA1—NA1^xii	90.0	NA1^xiii—CL2—NA1^xvi	180.0
NA1^x—NA1—NA1^xvi	90.0	NA1^xiii—CL2—NA1^xvii	109.4712 (15)
NA1^x—NA1—CL2^xix	125.2644 (8)	NA1^xiii—CL2—NA1^xviii	109.4712 (8)
NA1^x—NA1—CL2ⁱ	54.7356 (8)	NA1^xiii—CL2—NA1^xx	70.5288 (8)
NA1^x—NA1—CL2ⁱⁱ	125.2644 (8)	NA1^xiii—CL2—CL2ⁱⁱⁱ	54.7356 (4)
NA1^x—NA1—CL2ⁱⁱⁱ	54.7356 (8)	NA1^xiii—CL2—CL2^vii	125.2644 (4)
NA1^x—NA1—CL2^vi	125.2644 (8)	NA1^xiii—CL2—CL2^ix	125.2644 (8)
NA1^x—NA1—CL2^vii	54.7356 (8)	NA1^xiii—CL2—CL2^x	54.7356 (8)
NA1^x—NA1—CL2^ix	125.2644 (8)	NA1^xiii—CL2—CL2^xii	54.7356 (4)
NA1^x—NA1—CL2	54.7356 (8)	NA1^xiii—CL2—CL2^xvi	125.2644 (4)
NA1^xii—NA1—NA1^xvi	90.0	NA1^xvi—CL2—NA1^xvii	70.5288 (15)
NA1^xii—NA1—CL2^xix	125.2644 (4)	NA1^xvi—CL2—NA1^xviii	70.5288 (8)
NA1^xii—NA1—CL2ⁱ	125.2644 (4)	NA1^xvi—CL2—NA1^xx	109.4712 (8)
NA1^xii—NA1—CL2ⁱⁱ	54.7356 (4)	NA1^xvi—CL2—CL2ⁱⁱⁱ	125.2644 (4)
NA1^xii—NA1—CL2ⁱⁱⁱ	54.7356 (4)	NA1^xvi—CL2—CL2^vii	54.7356 (4)
NA1^xii—NA1—CL2^vi	125.2644 (4)	NA1^xvi—CL2—CL2^ix	54.7356 (8)
NA1^xii—NA1—CL2^vii	125.2644 (4)	NA1^xvi—CL2—CL2^x	125.2644 (8)
NA1^xii—NA1—CL2^ix	54.7356 (4)	NA1^xvi—CL2—CL2^xii	125.2644 (4)
NA1^xii—NA1—CL2	54.7356 (4)	NA1^xvi—CL2—CL2^xvi	54.7356 (4)
NA1^xvi—NA1—CL2^xix	125.2644 (4)	NA1^xvii—CL2—NA1^xviii	109.4712 (8)
NA1^xvi—NA1—CL2ⁱ	125.2644 (4)	NA1^xvii—CL2—NA1^xx	70.5288 (8)
NA1^xvi—NA1—CL2ⁱⁱ	125.2644 (4)	NA1^xvii—CL2—CL2ⁱⁱⁱ	125.2644 (4)
NA1^xvi—NA1—CL2ⁱⁱⁱ	125.2644 (4)	NA1^xvii—CL2—CL2^vii	54.7356 (4)
NA1^xvi—NA1—CL2^vi	54.7356 (4)	NA1^xvii—CL2—CL2^ix	125.2644 (8)
NA1^xvi—NA1—CL2^vii	54.7356 (4)	NA1^xvii—CL2—CL2^x	54.7356 (8)
NA1^xvi—NA1—CL2^ix	54.7356 (4)	NA1^xvii—CL2—CL2^xii	125.2644 (4)
NA1^xvi—NA1—CL2	54.7356 (4)	NA1^xvii—CL2—CL2^xvi	54.7356 (4)
CL2^xix—NA1—CL2ⁱ	70.5288 (15)	NA1^xviii—CL2—NA1^xx	70.5288 (15)
CL2^xix—NA1—CL2ⁱⁱ	70.5288 (8)	NA1^xviii—CL2—CL2ⁱⁱⁱ	125.2644 (4)
CL2^xix—NA1—CL2ⁱⁱⁱ	109.4712 (8)	NA1^xviii—CL2—CL2^vii	125.2644 (4)
CL2^xix—NA1—CL2^vi	70.5288 (8)	NA1^xviii—CL2—CL2^ix	54.7356 (8)
CL2^xix—NA1—CL2^vii	109.4712 (8)	NA1^xviii—CL2—CL2^x	125.2644 (8)
CL2^xix—NA1—CL2^ix	109.4712 (15)	NA1^xviii—CL2—CL2^xii	54.7356 (4)
CL2^xix—NA1—CL2	180.0	NA1^xviii—CL2—CL2^xvi	54.7356 (4)
CL2ⁱ—NA1—CL2ⁱⁱ	109.4712 (8)	NA1^xx—CL2—CL2ⁱⁱⁱ	125.2644 (4)
CL2ⁱ—NA1—CL2ⁱⁱⁱ	70.5288 (8)	NA1^xx—CL2—CL2^vii	125.2644 (4)
CL2ⁱ—NA1—CL2^vi	109.4712 (8)	NA1^xx—CL2—CL2^ix	125.2644 (8)
CL2ⁱ—NA1—CL2^vii	70.5288 (8)	NA1^xx—CL2—CL2^x	54.7356 (8)
CL2ⁱ—NA1—CL2^ix	180.0	NA1^xx—CL2—CL2^xii	54.7356 (4)
CL2ⁱ—NA1—CL2	109.4712 (15)	NA1^xx—CL2—CL2^xvi	54.7356 (4)
CL2ⁱⁱ—NA1—CL2ⁱⁱⁱ	70.5288 (15)	CL2ⁱⁱⁱ—CL2—CL2^vii	90.0
CL2ⁱⁱ—NA1—CL2^vi	109.4712 (15)	CL2ⁱⁱⁱ—CL2—CL2^ix	90.0
CL2ⁱⁱ—NA1—CL2^vii	180.0	CL2ⁱⁱⁱ—CL2—CL2^x	90.0
CL2ⁱⁱ—NA1—CL2^ix	70.5288 (8)	CL2ⁱⁱⁱ—CL2—CL2^xii	90.0
CL2ⁱⁱ—NA1—CL2	109.4712 (8)	CL2ⁱⁱⁱ—CL2—CL2^xvi	180.0
CL2ⁱⁱⁱ—NA1—CL2^vi	180.0	CL2^vii—CL2—CL2^ix	90.0
CL2ⁱⁱⁱ—NA1—CL2^vii	109.4712 (15)	CL2^vii—CL2—CL2^x	90.0
CL2ⁱⁱⁱ—NA1—CL2^ix	109.4712 (8)	CL2^vii—CL2—CL2^xii	180.0
CL2ⁱⁱⁱ—NA1—CL2	70.5288 (8)	CL2^vii—CL2—CL2^xvi	90.0
CL2^vi—NA1—CL2^vii	70.5288 (15)	CL2^ix—CL2—CL2^x	180.0
CL2^vi—NA1—CL2^ix	70.5288 (8)	CL2^ix—CL2—CL2^xii	90.0
CL2^vi—NA1—CL2	109.4712 (8)	CL2^ix—CL2—CL2^xvi	90.0
CL2^vii—NA1—CL2^ix	109.4712 (8)	CL2^x—CL2—CL2^xii	90.0
CL2^vii—NA1—CL2	70.5288 (8)	CL2^x—CL2—CL2^xvi	90.0
CL2^ix—NA1—CL2	70.5288 (15)	CL2^xii—CL2—CL2^xvi	90.0

Symmetry codes: (i) x−1, y−1, z; (ii) x−1, y, z−1; (iii) x−1, y, z; (iv) x−1, y, z+1; (v) x−1, y+1, z; (vi) x, y−1, z−1; (vii) x, y−1, z; (viii) x, y−1, z+1; (ix) x, y, z−1; (x) x, y, z+1; (xi) x, y+1, z−1; (xii) x, y+1, z; (xiii) x, y+1, z+1; (xiv) x+1, y−1, z; (xv) x+1, y, z−1; (xvi) x+1, y, z; (xvii) x+1, y, z+1; (xviii) x+1, y+1, z; (xix) x−1, y−1, z−1; (xx) x+1, y+1, z+1.

(OTLALS014_015_IGW_L2_phase_3) top

Crystal data top

NiSi	V = 17.09 (1) Å³
M_r = 86.79	Z = 1
Tetragonal, P4/m	? radiation, λ = 0.6199 Å
a = 2.5788 (2) Å	?, ? × ? × ? mm
c = 2.5700 (12) Å

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

Least-squares matrix: full	1940 data points
R_p = 0.003	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 772.149 #3(GW) = -45.056 #4(LX) = 0.000 #5(LY) = 52.640 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = ******** #3(GW) = 220.821 #4(LX) = 0.000 #5(LY) = 23.852 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 1782.270 #3(GW) = -125.060 #4(LX) = 1.990 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 96.966 #3(GW) = 95.200 #4(LX) = 0.000 #5(LY) = 0.942 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 20.000 #3(GW) = 35.000 #4(LX) = 0.000 #5(LY) = 0.940 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = -230.690 #3(GW) = 50.998 #4(LX) = 0.000 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109	Background function: GSAS Background function number 1 with 14 terms. Shifted Chebyshev function of 1st kind 1: 4194.75 2: 210.699 3: -403.025 4: -468.778 5: 10.1161 6: 57.7254 7: 5.01175 8: 14.3903 9: -4.38379 10: -5.93273 11: 4.38885 12: 4.50658 13: -4.25567 14: -0.515794

Crystal data top

NiSi	V = 17.09 (1) Å³
M_r = 86.79	Z = 1
Tetragonal, P4/m	? radiation, λ = 0.6199 Å
a = 2.5788 (2) Å	?, ? × ? × ? mm
c = 2.5700 (12) Å

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

R_p = 0.003	1940 data points
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109

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

	x	y	z	U_iso*/U_eq
NI1	0.0	0.0	0.0	0.01*
SI2	0.5	0.5	0.5	0.01*

Geometric parameters (Å, º) top

NI1—NI1ⁱ	2.5788 (2)	SI2—NI1	2.2308 (4)
NI1—NI1ⁱⁱ	2.5788 (2)	SI2—NI1^iv	2.2308 (4)
NI1—NI1ⁱⁱⁱ	2.5700 (12)	SI2—NI1^v	2.2308 (4)
NI1—NI1^iv	2.5700 (12)	SI2—NI1^xi	2.2308 (4)
NI1—NI1^v	2.5788 (2)	SI2—NI1^vi	2.2308 (4)
NI1—NI1^vi	2.5788 (2)	SI2—NI1^xii	2.2308 (4)
NI1—SI2^vii	2.2308 (4)	SI2—NI1^xiii	2.2308 (4)
NI1—SI2^viii	2.2308 (4)	SI2—NI1^xiv	2.2308 (4)
NI1—SI2^ix	2.2308 (4)	SI2—SI2ⁱ	2.5788 (2)
NI1—SI2ⁱ	2.2308 (4)	SI2—SI2ⁱⁱ	2.5788 (2)
NI1—SI2^x	2.2308 (4)	SI2—SI2ⁱⁱⁱ	2.5700 (12)
NI1—SI2ⁱⁱ	2.2308 (4)	SI2—SI2^iv	2.5700 (12)
NI1—SI2ⁱⁱⁱ	2.2308 (4)	SI2—SI2^v	2.5788 (2)
NI1—SI2	2.2308 (4)	SI2—SI2^vi	2.5788 (2)

SI2^vii—NI1—SI2^viii	70.35 (3)	NI1^v—SI2—SI2ⁱⁱⁱ	54.828 (13)
SI2^vii—NI1—SI2^ix	70.621 (13)	NI1^v—SI2—SI2^iv	125.172 (13)
SI2^vii—NI1—SI2ⁱ	109.379 (13)	NI1^v—SI2—SI2^v	54.690 (6)
SI2^vii—NI1—SI2^x	70.621 (13)	NI1^v—SI2—SI2^vi	125.310 (6)
SI2^vii—NI1—SI2ⁱⁱ	109.379 (13)	NI1^xi—SI2—NI1^vi	180.0
SI2^vii—NI1—SI2ⁱⁱⁱ	109.66 (3)	NI1^xi—SI2—NI1^xii	109.66 (3)
SI2^vii—NI1—SI2	180.0	NI1^xi—SI2—NI1^xiii	109.379 (13)
SI2^viii—NI1—SI2^ix	109.379 (13)	NI1^xi—SI2—NI1^xiv	70.621 (13)
SI2^viii—NI1—SI2ⁱ	70.621 (13)	NI1^xi—SI2—SI2ⁱ	54.690 (6)
SI2^viii—NI1—SI2^x	109.379 (13)	NI1^xi—SI2—SI2ⁱⁱ	125.310 (6)
SI2^viii—NI1—SI2ⁱⁱ	70.621 (13)	NI1^xi—SI2—SI2ⁱⁱⁱ	125.172 (13)
SI2^viii—NI1—SI2ⁱⁱⁱ	180.0	NI1^xi—SI2—SI2^iv	54.828 (13)
SI2^viii—NI1—SI2	109.66 (3)	NI1^xi—SI2—SI2^v	54.690 (6)
SI2^ix—NI1—SI2ⁱ	70.35 (3)	NI1^xi—SI2—SI2^vi	125.310 (6)
SI2^ix—NI1—SI2^x	109.66 (3)	NI1^vi—SI2—NI1^xii	70.35 (3)
SI2^ix—NI1—SI2ⁱⁱ	180.0	NI1^vi—SI2—NI1^xiii	70.621 (13)
SI2^ix—NI1—SI2ⁱⁱⁱ	70.621 (13)	NI1^vi—SI2—NI1^xiv	109.379 (13)
SI2^ix—NI1—SI2	109.379 (13)	NI1^vi—SI2—SI2ⁱ	125.310 (6)
SI2ⁱ—NI1—SI2^x	180.0	NI1^vi—SI2—SI2ⁱⁱ	54.690 (6)
SI2ⁱ—NI1—SI2ⁱⁱ	109.66 (3)	NI1^vi—SI2—SI2ⁱⁱⁱ	54.828 (13)
SI2ⁱ—NI1—SI2ⁱⁱⁱ	109.379 (13)	NI1^vi—SI2—SI2^iv	125.172 (13)
SI2ⁱ—NI1—SI2	70.621 (13)	NI1^vi—SI2—SI2^v	125.310 (6)
SI2^x—NI1—SI2ⁱⁱ	70.35 (3)	NI1^vi—SI2—SI2^vi	54.690 (6)
SI2^x—NI1—SI2ⁱⁱⁱ	70.621 (13)	NI1^xii—SI2—NI1^xiii	109.379 (13)
SI2^x—NI1—SI2	109.379 (13)	NI1^xii—SI2—NI1^xiv	70.621 (13)
SI2ⁱⁱ—NI1—SI2ⁱⁱⁱ	109.379 (13)	NI1^xii—SI2—SI2ⁱ	125.310 (6)
SI2ⁱⁱ—NI1—SI2	70.621 (13)	NI1^xii—SI2—SI2ⁱⁱ	54.690 (6)
SI2ⁱⁱⁱ—NI1—SI2	70.35 (3)	NI1^xii—SI2—SI2ⁱⁱⁱ	125.172 (13)
NI1—SI2—NI1^iv	70.35 (3)	NI1^xii—SI2—SI2^iv	54.828 (13)
NI1—SI2—NI1^v	70.621 (13)	NI1^xii—SI2—SI2^v	125.310 (6)
NI1—SI2—NI1^xi	109.379 (13)	NI1^xii—SI2—SI2^vi	54.690 (6)
NI1—SI2—NI1^vi	70.621 (13)	NI1^xiii—SI2—NI1^xiv	70.35 (3)
NI1—SI2—NI1^xii	109.379 (13)	NI1^xiii—SI2—SI2ⁱ	125.310 (6)
NI1—SI2—NI1^xiii	109.66 (3)	NI1^xiii—SI2—SI2ⁱⁱ	125.310 (6)
NI1—SI2—NI1^xiv	180.0	NI1^xiii—SI2—SI2ⁱⁱⁱ	54.828 (13)
NI1—SI2—SI2ⁱ	54.690 (6)	NI1^xiii—SI2—SI2^iv	125.172 (13)
NI1—SI2—SI2ⁱⁱ	54.690 (6)	NI1^xiii—SI2—SI2^v	54.690 (6)
NI1—SI2—SI2ⁱⁱⁱ	54.828 (13)	NI1^xiii—SI2—SI2^vi	54.690 (6)
NI1—SI2—SI2^iv	125.172 (13)	NI1^xiv—SI2—SI2ⁱ	125.310 (6)
NI1—SI2—SI2^v	125.310 (6)	NI1^xiv—SI2—SI2ⁱⁱ	125.310 (6)
NI1—SI2—SI2^vi	125.310 (6)	NI1^xiv—SI2—SI2ⁱⁱⁱ	125.172 (13)
NI1^iv—SI2—NI1^v	109.379 (13)	NI1^xiv—SI2—SI2^iv	54.828 (13)
NI1^iv—SI2—NI1^xi	70.621 (13)	NI1^xiv—SI2—SI2^v	54.690 (6)
NI1^iv—SI2—NI1^vi	109.379 (13)	NI1^xiv—SI2—SI2^vi	54.690 (6)
NI1^iv—SI2—NI1^xii	70.621 (13)	SI2ⁱ—SI2—SI2ⁱⁱ	90.0
NI1^iv—SI2—NI1^xiii	180.0	SI2ⁱ—SI2—SI2ⁱⁱⁱ	90.0
NI1^iv—SI2—NI1^xiv	109.66 (3)	SI2ⁱ—SI2—SI2^iv	90.0
NI1^iv—SI2—SI2ⁱ	54.690 (6)	SI2ⁱ—SI2—SI2^v	90.0
NI1^iv—SI2—SI2ⁱⁱ	54.690 (6)	SI2ⁱ—SI2—SI2^vi	180.0
NI1^iv—SI2—SI2ⁱⁱⁱ	125.172 (13)	SI2ⁱⁱ—SI2—SI2ⁱⁱⁱ	90.0
NI1^iv—SI2—SI2^iv	54.828 (13)	SI2ⁱⁱ—SI2—SI2^iv	90.0
NI1^iv—SI2—SI2^v	125.310 (6)	SI2ⁱⁱ—SI2—SI2^v	180.0
NI1^iv—SI2—SI2^vi	125.310 (6)	SI2ⁱⁱ—SI2—SI2^vi	90.0
NI1^v—SI2—NI1^xi	70.35 (3)	SI2ⁱⁱⁱ—SI2—SI2^iv	180.0
NI1^v—SI2—NI1^vi	109.66 (3)	SI2ⁱⁱⁱ—SI2—SI2^v	90.0
NI1^v—SI2—NI1^xii	180.0	SI2ⁱⁱⁱ—SI2—SI2^vi	90.0
NI1^v—SI2—NI1^xiii	70.621 (13)	SI2^iv—SI2—SI2^v	90.0
NI1^v—SI2—NI1^xiv	109.379 (13)	SI2^iv—SI2—SI2^vi	90.0
NI1^v—SI2—SI2ⁱ	54.690 (6)	SI2^v—SI2—SI2^vi	90.0
NI1^v—SI2—SI2ⁱⁱ	125.310 (6)

Symmetry codes: (i) x−1, y, z; (ii) x, y−1, z; (iii) x, y, z−1; (iv) x, y, z+1; (v) x, y+1, z; (vi) x+1, y, z; (vii) x−1, y−1, z−1; (viii) x−1, y−1, z; (ix) x−1, y, z−1; (x) x, y−1, z−1; (xi) x, y+1, z+1; (xii) x+1, y, z+1; (xiii) x+1, y+1, z; (xiv) x+1, y+1, z+1.

(OTLALS014_015_IGW_L2_phase_4) top

Crystal data top

NiSi	V = 66.29 (2) Å³
M_r = 86.79	Z = 4
Cubic, P2₁3	? radiation, λ = 0.6199 Å
a = 4.0471 (4) Å	?, ? × ? × ? mm

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

Least-squares matrix: full	1940 data points
R_p = 0.003	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 772.149 #3(GW) = -45.056 #4(LX) = 0.000 #5(LY) = 52.640 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = ******** #3(GW) = 220.821 #4(LX) = 0.000 #5(LY) = 23.852 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 1782.270 #3(GW) = -125.060 #4(LX) = 1.990 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 96.966 #3(GW) = 95.200 #4(LX) = 0.000 #5(LY) = 0.942 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 20.000 #3(GW) = 35.000 #4(LX) = 0.000 #5(LY) = 0.940 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = -230.690 #3(GW) = 50.998 #4(LX) = 0.000 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109	Background function: GSAS Background function number 1 with 14 terms. Shifted Chebyshev function of 1st kind 1: 4194.75 2: 210.699 3: -403.025 4: -468.778 5: 10.1161 6: 57.7254 7: 5.01175 8: 14.3903 9: -4.38379 10: -5.93273 11: 4.38885 12: 4.50658 13: -4.25567 14: -0.515794

Crystal data top

NiSi	V = 66.29 (2) Å³
M_r = 86.79	Z = 4
Cubic, P2₁3	? radiation, λ = 0.6199 Å
a = 4.0471 (4) Å	?, ? × ? × ? mm

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

R_p = 0.003	1940 data points
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109

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

	x	y	z	U_iso*/U_eq
NI1	0.1359	0.1359	0.1359	0.01*
SI2	0.8419	0.8419	0.8419	0.01*

Geometric parameters (Å, º) top

NI1—NI1ⁱ	2.4815 (2)	SI2—NI1^xiv	2.0609 (1)
NI1—NI1ⁱⁱ	2.4815 (2)	SI2—NI1^xv	2.1077 (2)
NI1—NI1ⁱⁱⁱ	2.4815 (2)	SI2—NI1^xvi	2.2737 (2)
NI1—NI1^iv	2.4815 (2)	SI2—NI1^xvii	2.1077 (2)
NI1—NI1^v	2.4815 (2)	SI2—NI1^xviii	2.2737 (2)
NI1—NI1^vi	2.4815 (2)	SI2—NI1^xix	2.1077 (2)
NI1—SI2^vii	2.0609 (1)	SI2—NI1^xx	2.2737 (2)
NI1—SI2^viii	2.1077 (2)	SI2—SI2^xxi	2.5072 (2)
NI1—SI2^ix	2.2737 (2)	SI2—SI2^xxii	2.5072 (2)
NI1—SI2^x	2.1077 (2)	SI2—SI2^xxiii	2.5072 (2)
NI1—SI2^xi	2.2737 (2)	SI2—SI2^xxiv	2.5072 (2)
NI1—SI2^xii	2.1077 (2)	SI2—SI2^xxv	2.5072 (2)
NI1—SI2^xiii	2.2737 (2)	SI2—SI2^xxvi	2.5072 (2)

NI1ⁱ—NI1—NI1ⁱⁱ	109.267 (4)	NI1^xiv—SI2—NI1^xv	137.177 (3)
NI1ⁱ—NI1—NI1ⁱⁱⁱ	96.142 (2)	NI1^xiv—SI2—NI1^xvi	69.6493 (6)
NI1ⁱ—NI1—NI1^iv	60.000 (4)	NI1^xiv—SI2—NI1^xvii	137.177 (2)
NI1ⁱ—NI1—NI1^v	96.142 (6)	NI1^xiv—SI2—NI1^xviii	69.649 (5)
NI1ⁱ—NI1—NI1^vi	146.0949 (1)	NI1^xiv—SI2—NI1^xix	137.1767 (10)
NI1ⁱ—NI1—SI2^vii	59.212 (2)	NI1^xiv—SI2—NI1^xx	69.649 (5)
NI1ⁱ—NI1—SI2^viii	133.0716 (10)	NI1^xiv—SI2—SI2^xxi	110.035 (6)
NI1ⁱ—NI1—SI2^ix	88.3145 (3)	NI1^xiv—SI2—SI2^xxii	53.887 (2)
NI1ⁱ—NI1—SI2^x	58.725 (2)	NI1^xiv—SI2—SI2^xxiii	110.0351 (15)
NI1ⁱ—NI1—SI2^xi	107.926 (4)	NI1^xiv—SI2—SI2^xxiv	53.887 (5)
NI1ⁱ—NI1—SI2^xii	53.937 (5)	NI1^xiv—SI2—SI2^xxv	110.035 (5)
NI1ⁱ—NI1—SI2^xiii	154.9335 (4)	NI1^xiv—SI2—SI2^xxvi	53.887 (3)
NI1ⁱⁱ—NI1—NI1ⁱⁱⁱ	146.0949 (7)	NI1^xv—SI2—NI1^xvi	134.9149 (1)
NI1ⁱⁱ—NI1—NI1^iv	102.8834 (19)	NI1^xv—SI2—NI1^xvii	72.126 (3)
NI1ⁱⁱ—NI1—NI1^v	60.000 (3)	NI1^xv—SI2—NI1^xviii	68.8752 (18)
NI1ⁱⁱ—NI1—NI1^vi	102.883 (4)	NI1^xv—SI2—NI1^xix	72.1256 (6)
NI1ⁱⁱ—NI1—SI2^vii	115.452 (6)	NI1^xv—SI2—NI1^xx	114.8065 (2)
NI1ⁱⁱ—NI1—SI2^viii	92.1659 (2)	NI1^xv—SI2—SI2^xxi	52.1772 (11)
NI1ⁱⁱ—NI1—SI2^ix	51.1387 (15)	NI1^xv—SI2—SI2^xxii	91.4494 (4)
NI1ⁱⁱ—NI1—SI2^x	53.9372 (18)	NI1^xv—SI2—SI2^xxiii	58.2680 (6)
NI1ⁱⁱ—NI1—SI2^xi	104.084 (4)	NI1^xv—SI2—SI2^xxiv	162.7539 (15)
NI1ⁱⁱ—NI1—SI2^xii	155.1796 (5)	NI1^xv—SI2—SI2^xxv	112.6645 (14)
NI1ⁱⁱ—NI1—SI2^xiii	52.400 (5)	NI1^xv—SI2—SI2^xxvi	108.453 (2)
NI1ⁱⁱⁱ—NI1—NI1^iv	109.267 (3)	NI1^xvi—SI2—NI1^xvii	114.807 (2)
NI1ⁱⁱⁱ—NI1—NI1^v	96.142 (4)	NI1^xvi—SI2—NI1^xviii	108.578 (3)
NI1ⁱⁱⁱ—NI1—NI1^vi	60.0000 (17)	NI1^xvi—SI2—NI1^xix	68.8752 (7)
NI1ⁱⁱⁱ—NI1—SI2^vii	59.212 (6)	NI1^xvi—SI2—NI1^xx	108.5776 (1)
NI1ⁱⁱⁱ—NI1—SI2^viii	53.9372 (5)	NI1^xvi—SI2—SI2^xxi	87.6881 (2)
NI1ⁱⁱⁱ—NI1—SI2^ix	154.934 (3)	NI1^xvi—SI2—SI2^xxii	123.4744 (16)
NI1ⁱⁱⁱ—NI1—SI2^x	133.0716 (1)	NI1^xvi—SI2—SI2^xxiii	161.6421 (14)
NI1ⁱⁱⁱ—NI1—SI2^xi	88.314 (5)	NI1^xvi—SI2—SI2^xxiv	56.5410 (6)
NI1ⁱⁱⁱ—NI1—SI2^xii	58.7248 (12)	NI1^xvi—SI2—SI2^xxv	56.541 (4)
NI1ⁱⁱⁱ—NI1—SI2^xiii	107.926 (3)	NI1^xvi—SI2—SI2^xxvi	52.039 (3)
NI1^iv—NI1—NI1^v	146.0949 (8)	NI1^xvii—SI2—NI1^xviii	134.915 (5)
NI1^iv—NI1—NI1^vi	102.883 (6)	NI1^xvii—SI2—NI1^xix	72.126 (3)
NI1^iv—NI1—SI2^vii	115.4519 (18)	NI1^xvii—SI2—NI1^xx	68.875 (3)
NI1^iv—NI1—SI2^viii	155.180 (3)	NI1^xvii—SI2—SI2^xxi	112.664 (4)
NI1^iv—NI1—SI2^ix	52.4000 (5)	NI1^xvii—SI2—SI2^xxii	108.453 (4)
NI1^iv—NI1—SI2^x	92.166 (5)	NI1^xvii—SI2—SI2^xxiii	52.1772 (2)
NI1^iv—NI1—SI2^xi	51.1387 (6)	NI1^xvii—SI2—SI2^xxiv	91.449 (4)
NI1^iv—NI1—SI2^xii	53.9372 (11)	NI1^xvii—SI2—SI2^xxv	58.268 (6)
NI1^iv—NI1—SI2^xiii	104.084 (3)	NI1^xvii—SI2—SI2^xxvi	162.7539 (14)
NI1^v—NI1—NI1^vi	109.267 (7)	NI1^xviii—SI2—NI1^xix	114.807 (3)
NI1^v—NI1—SI2^vii	59.212 (4)	NI1^xviii—SI2—NI1^xx	108.578 (3)
NI1^v—NI1—SI2^viii	58.725 (4)	NI1^xviii—SI2—SI2^xxi	56.541 (3)
NI1^v—NI1—SI2^ix	107.9263 (11)	NI1^xviii—SI2—SI2^xxii	52.039 (2)
NI1^v—NI1—SI2^x	53.937 (5)	NI1^xviii—SI2—SI2^xxiii	87.688 (4)
NI1^v—NI1—SI2^xi	154.934 (2)	NI1^xviii—SI2—SI2^xxiv	123.4744 (2)
NI1^v—NI1—SI2^xii	133.0716 (8)	NI1^xviii—SI2—SI2^xxv	161.6421 (14)
NI1^v—NI1—SI2^xiii	88.314 (4)	NI1^xviii—SI2—SI2^xxvi	56.541 (6)
NI1^vi—NI1—SI2^vii	115.452 (4)	NI1^xix—SI2—NI1^xx	134.915 (5)
NI1^vi—NI1—SI2^viii	53.937 (3)	NI1^xix—SI2—SI2^xxi	58.268 (5)
NI1^vi—NI1—SI2^ix	104.0841 (17)	NI1^xix—SI2—SI2^xxii	162.7539 (1)
NI1^vi—NI1—SI2^x	155.180 (2)	NI1^xix—SI2—SI2^xxiii	112.665 (3)
NI1^vi—NI1—SI2^xi	52.400 (5)	NI1^xix—SI2—SI2^xxiv	108.453 (2)
NI1^vi—NI1—SI2^xii	92.166 (5)	NI1^xix—SI2—SI2^xxv	52.1772 (13)
NI1^vi—NI1—SI2^xiii	51.1387 (9)	NI1^xix—SI2—SI2^xxvi	91.449 (4)
SI2^vii—NI1—SI2^viii	73.9362 (11)	NI1^xx—SI2—SI2^xxi	161.6421
SI2^vii—NI1—SI2^ix	140.459 (2)	NI1^xx—SI2—SI2^xxii	56.541 (5)
SI2^vii—NI1—SI2^x	73.936 (6)	NI1^xx—SI2—SI2^xxiii	56.5410 (8)
SI2^vii—NI1—SI2^xi	140.4588 (17)	NI1^xx—SI2—SI2^xxiv	52.0388 (7)
SI2^vii—NI1—SI2^xii	73.936 (4)	NI1^xx—SI2—SI2^xxv	87.688 (4)
SI2^vii—NI1—SI2^xiii	140.4588 (7)	NI1^xx—SI2—SI2^xxvi	123.4744 (14)
SI2^viii—NI1—SI2^ix	134.9149 (1)	SI2^xxi—SI2—SI2^xxii	107.631 (5)
SI2^viii—NI1—SI2^x	112.6530 (19)	SI2^xxi—SI2—SI2^xxiii	108.9015 (15)
SI2^viii—NI1—SI2^xi	106.329 (3)	SI2^xxi—SI2—SI2^xxiv	143.4061 (3)
SI2^viii—NI1—SI2^xii	112.6530 (7)	SI2^xxi—SI2—SI2^xxv	108.901 (4)
SI2^viii—NI1—SI2^xiii	69.6932 (1)	SI2^xxi—SI2—SI2^xxvi	60.000 (3)
SI2^ix—NI1—SI2^x	69.693 (3)	SI2^xxii—SI2—SI2^xxiii	60.000 (4)
SI2^ix—NI1—SI2^xi	66.918 (2)	SI2^xxii—SI2—SI2^xxiv	88.793 (2)
SI2^ix—NI1—SI2^xii	106.3292 (6)	SI2^xxii—SI2—SI2^xxv	143.4061 (11)
SI2^ix—NI1—SI2^xiii	66.9179 (2)	SI2^xxii—SI2—SI2^xxvi	88.793 (6)
SI2^x—NI1—SI2^xi	134.915 (5)	SI2^xxiii—SI2—SI2^xxiv	107.6307 (18)
SI2^x—NI1—SI2^xii	112.653 (3)	SI2^xxiii—SI2—SI2^xxv	108.901 (5)
SI2^x—NI1—SI2^xiii	106.329 (3)	SI2^xxiii—SI2—SI2^xxvi	143.4061 (14)
SI2^xi—NI1—SI2^xii	69.693 (3)	SI2^xxiv—SI2—SI2^xxv	60.0000 (9)
SI2^xi—NI1—SI2^xiii	66.918 (2)	SI2^xxiv—SI2—SI2^xxvi	88.793 (4)
SI2^xii—NI1—SI2^xiii	134.915 (5)	SI2^xxv—SI2—SI2^xxvi	107.631 (7)

Symmetry codes: (i) x−1/2, −y+1/2, −z; (ii) x+1/2, −y+1/2, −z; (iii) −z, x−1/2, −y+1/2; (iv) −z, x+1/2, −y+1/2; (v) −y+1/2, −z, x−1/2; (vi) −y+1/2, −z, x+1/2; (vii) x−1, y−1, z−1; (viii) x−1/2, −y+1/2, −z+1; (ix) x−1/2, −y+3/2, −z+1; (x) −z+1, x−1/2, −y+1/2; (xi) −z+1, x−1/2, −y+3/2; (xii) −y+1/2, −z+1, x−1/2; (xiii) −y+3/2, −z+1, x−1/2; (xiv) x+1, y+1, z+1; (xv) x+1/2, −y+1/2, −z+1; (xvi) x+1/2, −y+3/2, −z+1; (xvii) −z+1, x+1/2, −y+1/2; (xviii) −z+1, x+1/2, −y+3/2; (xix) −y+1/2, −z+1, x+1/2; (xx) −y+3/2, −z+1, x+1/2; (xxi) x−1/2, −y+3/2, −z+2; (xxii) x+1/2, −y+3/2, −z+2; (xxiii) −z+2, x−1/2, −y+3/2; (xxiv) −z+2, x+1/2, −y+3/2; (xxv) −y+3/2, −z+2, x−1/2; (xxvi) −y+3/2, −z+2, x+1/2.

(OTLALS014_015_IGW_L2_phase_5) top

Crystal data top

NiSi	c = 4.3903 (14) Å
M_r = 86.79	V = 69.59 (2) Å³
Orthorhombic, Pbma	Z = 4
a = 4.0079 (5) Å	? radiation, λ = 0.6199 Å
b = 3.9546 (8) Å	?, ? × ? × ? mm

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

Least-squares matrix: full	1940 data points
R_p = 0.003	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 772.149 #3(GW) = -45.056 #4(LX) = 0.000 #5(LY) = 52.640 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = ******** #3(GW) = 220.821 #4(LX) = 0.000 #5(LY) = 23.852 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 1782.270 #3(GW) = -125.060 #4(LX) = 1.990 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 96.966 #3(GW) = 95.200 #4(LX) = 0.000 #5(LY) = 0.942 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 20.000 #3(GW) = 35.000 #4(LX) = 0.000 #5(LY) = 0.940 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = -230.690 #3(GW) = 50.998 #4(LX) = 0.000 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109	Background function: GSAS Background function number 1 with 14 terms. Shifted Chebyshev function of 1st kind 1: 4194.75 2: 210.699 3: -403.025 4: -468.778 5: 10.1161 6: 57.7254 7: 5.01175 8: 14.3903 9: -4.38379 10: -5.93273 11: 4.38885 12: 4.50658 13: -4.25567 14: -0.515794

Crystal data top

NiSi	c = 4.3903 (14) Å
M_r = 86.79	V = 69.59 (2) Å³
Orthorhombic, Pbma	Z = 4
a = 4.0079 (5) Å	? radiation, λ = 0.6199 Å
b = 3.9546 (8) Å	?, ? × ? × ? mm

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

R_p = 0.003	1940 data points
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109

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

	x	y	z	U_iso*/U_eq
Ni1	0.05	0.25	0.35	0.01*
Si1	0.55	0.25	0.15	0.01*

Geometric parameters (Å, º) top

Ni1—Ni1ⁱ	2.5456 (3)	Si1—Ni1	2.1879 (3)
Ni1—Ni1ⁱⁱ	2.5456 (3)	Si1—Ni1^ix	2.1879 (3)
Ni1—Ni1ⁱⁱⁱ	2.4094 (4)	Si1—Ni1ⁱ	2.2003 (4)
Ni1—Ni1^iv	2.4094 (4)	Si1—Ni1ⁱⁱ	2.2003 (4)
Ni1—Ni1^v	2.3980 (3)	Si1—Ni1^x	2.1951 (7)
Ni1—Ni1^vi	2.3980 (3)	Si1—Ni1^vi	2.1951 (7)
Ni1—Si1^vii	2.1879 (3)	Si1—Si1^xi	2.5456 (3)
Ni1—Si1	2.1879 (3)	Si1—Si1^xii	2.5456 (3)
Ni1—Si1ⁱ	2.2003 (4)	Si1—Si1^xiii	2.4094 (4)
Ni1—Si1ⁱⁱ	2.2003 (4)	Si1—Si1^xiv	2.4094 (4)
Ni1—Si1^viii	2.1951 (7)	Si1—Si1^viii	2.3980 (3)
Ni1—Si1^v	2.1951 (7)	Si1—Si1^x	2.3980 (3)

Ni1ⁱⁱⁱ—Ni1—Ni1^iv	110.305 (19)	Ni1^ix—Si1—Ni1ⁱ	90.383 (7)
Ni1ⁱⁱⁱ—Ni1—Ni1^v	63.944 (8)	Ni1^ix—Si1—Ni1ⁱⁱ	90.383 (7)
Ni1ⁱⁱⁱ—Ni1—Ni1^vi	80.722 (10)	Ni1^ix—Si1—Ni1^x	113.661 (7)
Ni1ⁱⁱⁱ—Ni1—Si1^vii	93.843 (8)	Ni1^ix—Si1—Ni1^vi	66.339 (7)
Ni1ⁱⁱⁱ—Ni1—Si1	111.823 (6)	Ni1^ix—Si1—Si1^xi	54.771 (7)
Ni1ⁱⁱⁱ—Ni1—Si1ⁱ	56.657 (18)	Ni1^ix—Si1—Si1^xii	54.771 (7)
Ni1ⁱⁱⁱ—Ni1—Si1ⁱⁱ	157.720 (4)	Ni1^ix—Si1—Si1^xiii	111.823 (6)
Ni1ⁱⁱⁱ—Ni1—Si1^x	123.137 (10)	Ni1^ix—Si1—Si1^xiv	111.823 (6)
Ni1ⁱⁱⁱ—Ni1—Si1^vi	56.863 (10)	Ni1^ix—Si1—Si1^x	170.3466 (18)
Ni1^iv—Ni1—Ni1^v	63.944 (8)	Ni1^ix—Si1—Si1^xvi	56.975 (16)
Ni1^iv—Ni1—Ni1^vi	80.722 (10)	Ni1ⁱ—Si1—Ni1ⁱⁱ	127.963 (15)
Ni1^iv—Ni1—Si1^vii	93.843 (8)	Ni1ⁱ—Si1—Ni1^x	113.519 (8)
Ni1^iv—Ni1—Si1	111.823 (6)	Ni1ⁱ—Si1—Ni1^vi	66.481 (8)
Ni1^iv—Ni1—Si1ⁱ	157.720 (4)	Ni1ⁱ—Si1—Si1^xi	54.315 (10)
Ni1^iv—Ni1—Si1ⁱⁱ	56.657 (18)	Ni1ⁱ—Si1—Si1^xii	144.366 (7)
Ni1^iv—Ni1—Si1^x	123.137 (10)	Ni1ⁱ—Si1—Si1^xiii	56.657 (18)
Ni1^iv—Ni1—Si1^vi	56.863 (10)	Ni1ⁱ—Si1—Si1^xiv	157.720 (4)
Ni1^v—Ni1—Ni1^vi	113.371 (18)	Ni1ⁱ—Si1—Si1^x	93.839 (8)
Ni1^vi—Ni1—Si1^vii	56.975 (16)	Ni1ⁱ—Si1—Si1^xvi	111.802 (7)
Ni1^vi—Ni1—Si1	170.3466 (18)	Ni1ⁱⁱ—Si1—Ni1^x	113.519 (8)
Ni1^vi—Ni1—Si1ⁱ	93.839 (8)	Ni1ⁱⁱ—Si1—Ni1^vi	66.481 (8)
Ni1^vi—Ni1—Si1ⁱⁱ	93.839 (8)	Ni1ⁱⁱ—Si1—Si1^xi	144.366 (7)
Ni1^vi—Ni1—Si1^x	123.314 (9)	Ni1ⁱⁱ—Si1—Si1^xii	54.315 (10)
Ni1^vi—Ni1—Si1^vi	56.686 (9)	Ni1ⁱⁱ—Si1—Si1^xiii	157.720 (4)
Ni1^xv—Ni1—Si1^vii	170.3466 (18)	Ni1ⁱⁱ—Si1—Si1^xiv	56.657 (18)
Ni1^xv—Ni1—Si1	56.975 (16)	Ni1ⁱⁱ—Si1—Si1^x	93.839 (8)
Ni1^xv—Ni1—Si1ⁱ	111.802 (7)	Ni1ⁱⁱ—Si1—Si1^xvi	111.802 (7)
Ni1^xv—Ni1—Si1ⁱⁱ	111.802 (7)	Ni1^x—Si1—Ni1^vi	180.0
Ni1^xv—Ni1—Si1^x	123.314 (9)	Ni1^xvi—Si1—Si1^xi	90.0
Ni1^xv—Ni1—Si1^vi	56.686 (9)	Ni1^xvi—Si1—Si1^xii	90.0
Si1^vii—Ni1—Si1	132.678 (15)	Ni1^xvi—Si1—Si1^xiii	56.863 (10)
Si1^vii—Ni1—Si1ⁱ	70.914 (5)	Ni1^xvi—Si1—Si1^xiv	56.863 (10)
Si1^vii—Ni1—Si1ⁱⁱ	70.914 (5)	Ni1^xvi—Si1—Si1^x	56.686 (9)
Si1^vii—Ni1—Si1^x	66.339 (7)	Ni1^xvi—Si1—Si1^xvi	56.686 (9)
Si1^vii—Ni1—Si1^vi	113.661 (7)	Ni1^xv—Si1—Si1^xi	90.0
Si1—Ni1—Si1ⁱ	90.383 (7)	Ni1^xv—Si1—Si1^xii	90.0
Si1—Ni1—Si1ⁱⁱ	90.383 (7)	Ni1^xv—Si1—Si1^xiii	123.137 (10)
Si1—Ni1—Si1^x	66.339 (7)	Ni1^xv—Si1—Si1^xiv	123.137 (10)
Si1—Ni1—Si1^vi	113.661 (7)	Ni1^xv—Si1—Si1^x	123.314 (9)
Si1ⁱ—Ni1—Si1ⁱⁱ	127.963 (15)	Ni1^xv—Si1—Si1^xvi	123.314 (9)
Si1ⁱ—Ni1—Si1^x	66.481 (8)	Si1^xi—Si1—Si1^xii	101.931 (14)
Si1ⁱ—Ni1—Si1^vi	113.519 (8)	Si1^xi—Si1—Si1^xiii	57.812 (10)
Si1ⁱⁱ—Ni1—Si1^x	66.481 (8)	Si1^xi—Si1—Si1^xiv	137.922 (9)
Si1ⁱⁱ—Ni1—Si1^vi	113.519 (8)	Si1^xi—Si1—Si1^x	121.756 (7)
Si1^x—Ni1—Si1^vi	180.0	Si1^xi—Si1—Si1^xvi	58.244 (7)
Ni1—Si1—Ni1^ix	132.678 (15)	Si1^xii—Si1—Si1^xiii	137.922 (9)
Ni1—Si1—Ni1ⁱ	70.914 (5)	Si1^xii—Si1—Si1^xiv	57.812 (10)
Ni1—Si1—Ni1ⁱⁱ	70.914 (5)	Si1^xii—Si1—Si1^x	121.756 (7)
Ni1—Si1—Ni1^x	113.661 (7)	Si1^xii—Si1—Si1^xvi	58.244 (7)
Ni1—Si1—Ni1^vi	66.339 (7)	Si1^xiii—Si1—Si1^xiv	110.305 (19)
Ni1—Si1—Si1^xi	125.229 (7)	Si1^xiii—Si1—Si1^x	63.944 (8)
Ni1—Si1—Si1^xii	125.229 (7)	Si1^xiii—Si1—Si1^xvi	80.722 (10)
Ni1—Si1—Si1^xiii	93.843 (8)	Si1^xiv—Si1—Si1^x	63.944 (8)
Ni1—Si1—Si1^xiv	93.843 (8)	Si1^xiv—Si1—Si1^xvi	80.722 (10)
Ni1—Si1—Si1^x	56.975 (16)	Si1^x—Si1—Si1^xvi	113.371 (18)
Ni1—Si1—Si1^xvi	170.3467 (18)

Symmetry codes: (i) −x+1/2, y−1/2, z; (ii) −x+1/2, y+1/2, z; (iii) −x, −y, −z+1; (iv) −x, −y+1, −z+1; (v) x−1/2, −y+1/2, −z+1; (vi) x+1/2, −y+1/2, −z+1; (vii) x−1, y, z; (viii) x−1/2, −y+1/2, −z; (ix) x+1, y, z; (x) x+1/2, −y+1/2, −z; (xi) −x+3/2, y−1/2, z; (xii) −x+3/2, y+1/2, z; (xiii) −x+1, −y, −z; (xiv) −x+1, −y+1, −z; (xv) x+3/2, −y+1/2, −z+1; (xvi) x+3/2, −y+1/2, −z.

(OTLALS014_015_IGW_L2_phase_6) top

Crystal data top

NiSi	c = 4.4126 (16) Å
M_r = 86.79	V = 65.60 (4) Å³
Orthorhombic, Pnma	Z = 4
a = 3.9797 (8) Å	? radiation, λ = 0.6199 Å
b = 3.7353 (18) Å	?, ? × ? × ? mm

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

Least-squares matrix: full	1940 data points
R_p = 0.003	Profile function: CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 772.149 #3(GW) = -45.056 #4(LX) = 0.000 #5(LY) = 52.640 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = ******** #3(GW) = 220.821 #4(LX) = 0.000 #5(LY) = 23.852 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 1782.270 #3(GW) = -125.060 #4(LX) = 1.990 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 96.966 #3(GW) = 95.200 #4(LX) = 0.000 #5(LY) = 0.942 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = 20.000 #3(GW) = 35.000 #4(LX) = 0.000 #5(LY) = 0.940 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0, CW Profile function number 2 with 18 terms Profile coefficients for Simpson's rule integration of pseudovoigt function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. #1(GU) = 1.000 #2(GV) = -230.690 #3(GW) = 50.998 #4(LX) = 0.000 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.0000 #8(shft) = 0.0000 #9(GP) = 0.000 #10(stec)= 0.00 #11(ptec)= 0.00 #12(sfec)= 0.00 #13(L11) = 0.000 #14(L22) = 0.000 #15(L33) = 0.000 #16(L12) = 0.000 #17(L13) = 0.000 #18(L23) = 0.000 Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109	Background function: GSAS Background function number 1 with 14 terms. Shifted Chebyshev function of 1st kind 1: 4194.75 2: 210.699 3: -403.025 4: -468.778 5: 10.1161 6: 57.7254 7: 5.01175 8: 14.3903 9: -4.38379 10: -5.93273 11: 4.38885 12: 4.50658 13: -4.25567 14: -0.515794

Crystal data top

NiSi	c = 4.4126 (16) Å
M_r = 86.79	V = 65.60 (4) Å³
Orthorhombic, Pnma	Z = 4
a = 3.9797 (8) Å	? radiation, λ = 0.6199 Å
b = 3.7353 (18) Å	?, ? × ? × ? mm

Data collection top

2θ_min = 0.009°, 2θ_max = 34.283°, 2θ_step = 0.018°

Refinement top

R_p = 0.003	1940 data points
R_wp = 0.005	12 parameters
R_exp = 0.015	0 restraints
R(F²) = 5.15363	(Δ/σ)_max = 0.56
χ² = 0.109

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

	x	y	z	U_iso*/U_eq
Ni1	0.1	0.25	0.12	0.01*
Si1	0.608	0.25	0.877	0.01*

Geometric parameters (Å, º) top

Ni1—Ni1ⁱ	2.2898 (8)	Si1—Ni1^xii	2.2885 (4)
Ni1—Ni1ⁱⁱ	2.2898 (8)	Si1—Ni1^xiii	2.2324 (4)
Ni1—Ni1ⁱⁱⁱ	2.2969 (4)	Si1—Ni1^xiv	2.3365 (8)
Ni1—Ni1^iv	2.2969 (4)	Si1—Ni1^xv	2.3365 (8)
Ni1—Si1^v	2.2324 (4)	Si1—Ni1^ix	2.1997 (8)
Ni1—Si1^vi	2.2885 (4)	Si1—Ni1^x	2.1997 (8)
Ni1—Si1^vii	2.3365 (8)	Si1—Ni1^iv	2.1933 (8)
Ni1—Si1^viii	2.3365 (8)	Si1—Ni1^xvi	2.2198 (8)
Ni1—Si1^ix	2.1997 (8)	Si1—Si1^xvii	2.3250 (8)
Ni1—Si1^x	2.1997 (8)	Si1—Si1^xviii	2.3250 (8)
Ni1—Si1ⁱⁱⁱ	2.1933 (8)	Si1—Si1^xi	2.2838 (4)
Ni1—Si1^xi	2.2198 (8)	Si1—Si1^xvi	2.2838 (4)

Ni1ⁱ—Ni1—Ni1ⁱⁱ	109.30 (3)	Ni1^xii—Si1—Ni1^xiii	123.35 (2)
Ni1ⁱ—Ni1—Ni1ⁱⁱⁱ	85.979 (12)	Ni1^xii—Si1—Ni1^xiv	85.091 (12)
Ni1ⁱ—Ni1—Ni1^iv	122.151 (13)	Ni1^xii—Si1—Ni1^xv	85.091 (12)
Ni1ⁱ—Ni1—Si1^v	58.195 (13)	Ni1^xii—Si1—Ni1^ix	117.638 (12)
Ni1ⁱ—Ni1—Si1^vi	95.186 (12)	Ni1^xii—Si1—Ni1^x	117.638 (12)
Ni1ⁱ—Ni1—Si1^vii	56.59 (3)	Ni1^xii—Si1—Ni1^iv	117.109 (10)
Ni1ⁱ—Ni1—Si1^viii	138.876 (16)	Ni1^xii—Si1—Ni1^xvi	61.238 (9)
Ni1ⁱ—Ni1—Si1^ix	59.60 (2)	Ni1^xii—Si1—Si1^xvii	56.948 (13)
Ni1ⁱ—Ni1—Si1^x	151.514 (13)	Ni1^xii—Si1—Si1^xviii	56.948 (13)
Ni1ⁱ—Ni1—Si1^xvi	62.780 (13)	Ni1^xii—Si1—Si1^xix	57.33 (2)
Ni1ⁱ—Ni1—Si1^xix	117.868 (13)	Ni1^xii—Si1—Si1^xxi	178.5502 (3)
Ni1ⁱⁱ—Ni1—Ni1ⁱⁱⁱ	85.979 (12)	Ni1^xiii—Si1—Ni1^xiv	122.947 (13)
Ni1ⁱⁱ—Ni1—Ni1^iv	122.151 (13)	Ni1^xiii—Si1—Ni1^xv	122.947 (13)
Ni1ⁱⁱ—Ni1—Si1^v	58.195 (13)	Ni1^xiii—Si1—Ni1^ix	62.209 (12)
Ni1ⁱⁱ—Ni1—Si1^vi	95.186 (12)	Ni1^xiii—Si1—Ni1^x	62.209 (12)
Ni1ⁱⁱ—Ni1—Si1^vii	138.876 (16)	Ni1^xiii—Si1—Ni1^iv	119.538 (10)
Ni1ⁱⁱ—Ni1—Si1^viii	56.59 (3)	Ni1^xiii—Si1—Ni1^xvi	62.116 (10)
Ni1ⁱⁱ—Ni1—Si1^ix	151.514 (13)	Ni1^xiii—Si1—Si1^xvii	95.741 (12)
Ni1ⁱⁱ—Ni1—Si1^x	59.60 (2)	Ni1^xiii—Si1—Si1^xviii	95.741 (12)
Ni1ⁱⁱ—Ni1—Si1^xvi	62.780 (13)	Ni1^xiii—Si1—Si1^xix	180.0
Ni1ⁱⁱ—Ni1—Si1^xix	117.868 (13)	Ni1^xiii—Si1—Si1^xxi	58.10 (2)
Ni1ⁱⁱⁱ—Ni1—Ni1^iv	120.07 (2)	Ni1^xiv—Si1—Ni1^xv	106.13 (3)
Ni1^xvi—Ni1—Si1^v	58.67 (2)	Ni1^xiv—Si1—Ni1^ix	60.75 (2)
Ni1^xvi—Ni1—Si1^vi	177.9743 (4)	Ni1^xiv—Si1—Ni1^x	150.313 (13)
Ni1^xvi—Ni1—Si1^vii	56.678 (13)	Ni1^xiv—Si1—Ni1^iv	60.630 (13)
Ni1^xvi—Ni1—Si1^viii	56.678 (13)	Ni1^xiv—Si1—Ni1^xvi	118.700 (13)
Ni1^xvi—Ni1—Si1^ix	117.043 (12)	Ni1^xiv—Si1—Si1^xvii	56.87 (3)
Ni1^xvi—Ni1—Si1^x	117.043 (12)	Ni1^xiv—Si1—Si1^xviii	137.538 (16)
Ni1^xvi—Ni1—Si1^xvi	120.798 (10)	Ni1^xiv—Si1—Si1^xix	56.847 (13)
Ni1^xvi—Ni1—Si1^xix	60.856 (10)	Ni1^xiv—Si1—Si1^xxi	94.042 (12)
Ni1^xx—Ni1—Si1^v	178.7406 (3)	Ni1^xv—Si1—Ni1^ix	150.313 (13)
Ni1^xx—Ni1—Si1^vi	57.91 (2)	Ni1^xv—Si1—Ni1^x	60.75 (2)
Ni1^xx—Ni1—Si1^vii	93.698 (12)	Ni1^xv—Si1—Ni1^iv	60.630 (13)
Ni1^xx—Ni1—Si1^viii	93.698 (12)	Ni1^xv—Si1—Ni1^xvi	118.700 (13)
Ni1^xx—Ni1—Si1^ix	62.569 (12)	Ni1^xv—Si1—Si1^xvii	137.538 (16)
Ni1^xx—Ni1—Si1^x	62.569 (12)	Ni1^xv—Si1—Si1^xviii	56.87 (3)
Ni1^xx—Ni1—Si1^xvi	119.134 (10)	Ni1^xv—Si1—Si1^xix	56.847 (13)
Ni1^xx—Ni1—Si1^xix	59.212 (10)	Ni1^xv—Si1—Si1^xxi	94.042 (12)
Si1^v—Ni1—Si1^vi	123.35 (2)	Ni1^ix—Si1—Ni1^x	116.22 (3)
Si1^v—Ni1—Si1^vii	85.549 (12)	Ni1^ix—Si1—Ni1^iv	90.7842 (3)
Si1^v—Ni1—Si1^viii	85.549 (12)	Ni1^ix—Si1—Ni1^xvi	90.0894 (3)
Si1^v—Ni1—Si1^ix	117.791 (12)	Ni1^ix—Si1—Si1^xvii	60.69 (2)
Si1^v—Ni1—Si1^x	117.791 (12)	Ni1^ix—Si1—Si1^xviii	150.993 (13)
Si1^v—Ni1—Si1^xvi	62.126 (10)	Ni1^ix—Si1—Si1^xix	117.597 (12)
Si1^v—Ni1—Si1^xix	119.528 (10)	Ni1^ix—Si1—Si1^xxi	62.784 (12)
Si1^vi—Ni1—Si1^vii	122.711 (13)	Ni1^x—Si1—Ni1^iv	90.7842 (3)
Si1^vi—Ni1—Si1^viii	122.711 (13)	Ni1^x—Si1—Ni1^xvi	90.0894 (3)
Si1^vi—Ni1—Si1^ix	62.362 (12)	Ni1^x—Si1—Si1^xvii	150.993 (13)
Si1^vi—Ni1—Si1^x	62.362 (12)	Ni1^x—Si1—Si1^xviii	60.69 (2)
Si1^vi—Ni1—Si1^xvi	61.228 (9)	Ni1^x—Si1—Si1^xix	117.597 (12)
Si1^vi—Ni1—Si1^xix	117.119 (10)	Ni1^x—Si1—Si1^xxi	62.784 (12)
Si1^vii—Ni1—Si1^viii	106.13 (3)	Ni1^iv—Si1—Ni1^xvi	178.3464 (7)
Si1^vii—Ni1—Si1^ix	60.37 (2)	Ni1^xx—Si1—Si1^xvii	117.482 (13)
Si1^vii—Ni1—Si1^x	149.644 (13)	Ni1^xx—Si1—Si1^xviii	117.482 (13)
Si1^vii—Ni1—Si1^xvi	119.370 (13)	Ni1^xx—Si1—Si1^xix	59.778 (10)
Si1^vii—Ni1—Si1^xix	61.300 (13)	Ni1^xx—Si1—Si1^xxi	61.441 (10)
Si1^viii—Ni1—Si1^ix	149.644 (13)	Ni1^xxi—Si1—Si1^xvii	61.826 (13)
Si1^viii—Ni1—Si1^x	60.37 (2)	Ni1^xxi—Si1—Si1^xviii	61.826 (13)
Si1^viii—Ni1—Si1^xvi	119.370 (13)	Ni1^xxi—Si1—Si1^xix	118.569 (10)
Si1^viii—Ni1—Si1^xix	61.300 (13)	Ni1^xxi—Si1—Si1^xxi	120.212 (10)
Si1^ix—Ni1—Si1^x	116.22 (3)	Si1^xvii—Si1—Si1^xviii	106.89 (3)
Si1^ix—Ni1—Si1^xvi	89.9054 (3)	Si1^xvii—Si1—Si1^xix	84.663 (12)
Si1^ix—Ni1—Si1^xix	89.2211 (3)	Si1^xvii—Si1—Si1^xxi	123.455 (13)
Si1^x—Ni1—Si1^xvi	89.9054 (3)	Si1^xviii—Si1—Si1^xix	84.663 (12)
Si1^x—Ni1—Si1^xix	89.2211 (3)	Si1^xviii—Si1—Si1^xxi	123.455 (13)
Si1^xvi—Ni1—Si1^xix	178.3464 (7)	Si1^xix—Si1—Si1^xxi	121.22 (2)

Symmetry codes: (i) −x, −y, −z; (ii) −x, −y+1, −z; (iii) x−1/2, −y+1/2, −z+1/2; (iv) x+1/2, −y+1/2, −z+1/2; (v) x−1, y, z−1; (vi) x, y, z−1; (vii) −x+1/2, y−1/2, z−1/2; (viii) −x+1/2, y+1/2, z−1/2; (ix) −x+1, −y, −z+1; (x) −x+1, −y+1, −z+1; (xi) x−1/2, −y+1/2, −z+3/2; (xii) x, y, z+1; (xiii) x+1, y, z+1; (xiv) −x+1/2, y−1/2, z+1/2; (xv) −x+1/2, y+1/2, z+1/2; (xvi) x+1/2, −y+1/2, −z+3/2; (xvii) −x+1, −y, −z+2; (xviii) −x+1, −y+1, −z+2; (xix) x+1/2, −y+1/2, −z+5/2; (xx) x+3/2, −y+1/2, −z+3/2; (xxi) x+3/2, −y+1/2, −z+5/2.

Experimental details

	(OTLALS014_015_IGW_L2_phase_1)	(OTLALS014_015_IGW_L2_phase_2)	(OTLALS014_015_IGW_L2_phase_3)	(OTLALS014_015_IGW_L2_phase_4)
Crystal data
Chemical formula	Re	ClNa	NiSi	NiSi
M_r	186.21	58.44	86.79	86.79
Crystal system, space group	Hexagonal, P6₃/mmc	Cubic, Pm3m	Tetragonal, P4/m	Cubic, P2₁3
Temperature (K)	?	?	?	?
a, b, c (Å)	2.59652 (5), 2.59652, 4.1517 (6)	2.73757 (6), 2.73757, 2.73757	2.5788 (2), 2.57883, 2.5700 (12)	4.0471 (4), 4.0471, 4.0471
α, β, γ (°)	90, 90, 120	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	24.24 (1)	20.52 (1)	17.09 (1)	66.29 (2)
Z	2	1	1	4
Radiation type	?, λ = 0.6199 Å	?, λ = 0.6199 Å	?, λ = 0.6199 Å	?, λ = 0.6199 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?	?	?
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = 0.009 2θ_max = 34.283 2θ_step = 0.018	2θ_min = 0.009 2θ_max = 34.283 2θ_step = 0.018	2θ_min = 0.009 2θ_max = 34.283 2θ_step = 0.018	2θ_min = 0.009 2θ_max = 34.283 2θ_step = 0.018

Refinement
R factors and goodness of fit	R_p = 0.003, R_wp = 0.005, R_exp = 0.015, R(F²) = 5.15363, χ² = 0.109	R_p = 0.003, R_wp = 0.005, R_exp = 0.015, R(F²) = 5.15363, χ² = 0.109	R_p = 0.003, R_wp = 0.005, R_exp = 0.015, R(F²) = 5.15363, χ² = 0.109	R_p = 0.003, R_wp = 0.005, R_exp = 0.015, R(F²) = 5.15363, χ² = 0.109
No. of data points	1940	1940	1940	1940
No. of parameters	12	12	12	12
(Δ/σ)_max	0.56	0.56	0.56	0.56

	(OTLALS014_015_IGW_L2_phase_5)	(OTLALS014_015_IGW_L2_phase_6)
Crystal data
Chemical formula	NiSi	NiSi
M_r	86.79	86.79
Crystal system, space group	Orthorhombic, Pbma	Orthorhombic, Pnma
Temperature (K)	?	?
a, b, c (Å)	4.0079 (5), 3.9546 (8), 4.3903 (14)	3.9797 (8), 3.7353 (18), 4.4126 (16)
α, β, γ (°)	90, 90, 90	90, 90, 90
V (Å³)	69.59 (2)	65.60 (4)
Z	4	4
Radiation type	?, λ = 0.6199 Å	?, λ = 0.6199 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	?	?
Specimen mounting	?	?
Data collection mode	?	?
Scan method	?	?
2θ values (°)	2θ_min = 0.009 2θ_max = 34.283 2θ_step = 0.018	2θ_min = 0.009 2θ_max = 34.283 2θ_step = 0.018

Refinement
R factors and goodness of fit	R_p = 0.003, R_wp = 0.005, R_exp = 0.015, R(F²) = 5.15363, χ² = 0.109	R_p = 0.003, R_wp = 0.005, R_exp = 0.015, R(F²) = 5.15363, χ² = 0.109
No. of data points	1940	1940
No. of parameters	12	12
(Δ/σ)_max	0.56	0.56

Computer programs: GSAS.

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