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

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For the MnP (B31) structure this yields K₀ = 165 ± 3 GPa with K₀′ fixed at 4 and V₀ fixed at 12.1499 ų atom⁻¹ [V₀ from unpublished neutron diffraction measurements on the same batch of starting material; Wood (2011), personal communication].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 ų atom⁻¹. For the CsCl (B2) structure, K₀ = 200 ± 9 GPa, K₀′ = 4.6 ± 0.1 and V₀ = 11.09 ± 0.05 ų 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.

Computing details

(OTLALS014_015_IGW_L2_phase_1)

Crystal data

Re	V = 24.24 (1) Å^3
Mr = 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

2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°

Refinement

Least-squares matrix: full	1940 data points
Rp = 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
Rwp = 0.005	12 parameters
Rexp = 0.015	0 restraints
R(F^2) = 5.15363	(Δ/σ)max = 0.56
χ^2 = 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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
RE1	0.66667	0.33333	0.25	0.01*

Geometric parameters (Å, º)

RE1—RE1^i	2.5965 (1)	RE1—RE1^vii	2.5606 (2)
RE1—RE1^ii	2.5965 (1)	RE1—RE1^viii	2.5606 (2)
RE1—RE1^iii	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)
RE1^i—RE1—RE1^ii	60.0	RE1^iv—RE1—RE1^viii	120.466 (3)
RE1^i—RE1—RE1^iii	60.0	RE1^iv—RE1—RE1^ix	59.534 (3)
RE1^i—RE1—RE1^iv	120.0	RE1^iv—RE1—RE1^x	59.534 (3)
RE1^i—RE1—RE1^v	120.0	RE1^iv—RE1—RE1^xi	89.9999
RE1^i—RE1—RE1^vi	180.0	RE1^iv—RE1—RE1^xii	89.9999
RE1^i—RE1—RE1^vii	59.535 (3)	RE1^v—RE1—RE1^vi	60.0
RE1^i—RE1—RE1^viii	59.535 (3)	RE1^v—RE1—RE1^vii	89.9999
RE1^i—RE1—RE1^ix	90.0002	RE1^v—RE1—RE1^viii	89.9999
RE1^i—RE1—RE1^x	90.0002	RE1^v—RE1—RE1^ix	120.466 (3)
RE1^i—RE1—RE1^xi	120.466 (3)	RE1^v—RE1—RE1^x	120.466 (3)
RE1^i—RE1—RE1^xii	120.466 (3)	RE1^v—RE1—RE1^xi	59.534 (3)
RE1^ii—RE1—RE1^iii	120.0	RE1^v—RE1—RE1^xii	59.534 (3)
RE1^ii—RE1—RE1^iv	60.0	RE1^vi—RE1—RE1^vii	120.466 (3)
RE1^ii—RE1—RE1^v	180.0	RE1^vi—RE1—RE1^viii	120.466 (3)
RE1^ii—RE1—RE1^vi	120.0	RE1^vi—RE1—RE1^ix	89.9998
RE1^ii—RE1—RE1^vii	90.0001	RE1^vi—RE1—RE1^x	89.9998
RE1^ii—RE1—RE1^viii	90.0001	RE1^vi—RE1—RE1^xi	59.534 (3)
RE1^ii—RE1—RE1^ix	59.534 (3)	RE1^vi—RE1—RE1^xii	59.534 (3)
RE1^ii—RE1—RE1^x	59.534 (3)	RE1^vii—RE1—RE1^viii	108.329 (7)
RE1^ii—RE1—RE1^xi	120.466 (3)	RE1^vii—RE1—RE1^ix	60.931 (6)
RE1^ii—RE1—RE1^xii	120.466 (3)	RE1^vii—RE1—RE1^x	145.958 (3)
RE1^iii—RE1—RE1^iv	180.0	RE1^vii—RE1—RE1^xi	60.931 (6)
RE1^iii—RE1—RE1^v	60.0	RE1^vii—RE1—RE1^xii	145.957 (3)
RE1^iii—RE1—RE1^vi	120.0	RE1^viii—RE1—RE1^ix	145.958 (3)
RE1^iii—RE1—RE1^vii	59.534 (3)	RE1^viii—RE1—RE1^x	60.931 (6)
RE1^iii—RE1—RE1^viii	59.534 (3)	RE1^viii—RE1—RE1^xi	145.957 (3)
RE1^iii—RE1—RE1^ix	120.466 (3)	RE1^viii—RE1—RE1^xii	60.931 (6)
RE1^iii—RE1—RE1^x	120.466 (3)	RE1^ix—RE1—RE1^x	108.329 (7)
RE1^iii—RE1—RE1^xi	90.0001	RE1^ix—RE1—RE1^xi	60.931 (6)
RE1^iii—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)

Crystal data

ClNa	V = 20.52 (1) Å^3
Mr = 58.44	Z = 1
Cubic, Pm3m	? radiation, λ = 0.6199 Å
a = 2.73757 (6) Å	?, ? × ? × ? mm

Data collection

2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°

Refinement

Least-squares matrix: full	1940 data points
Rp = 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
Rwp = 0.005	12 parameters
Rexp = 0.015	0 restraints
R(F^2) = 5.15363	(Δ/σ)max = 0.56
χ^2 = 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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
NA1	0.0	0.0	0.0	0.01*
CL2	0.5	0.5	0.5	0.01*

Geometric parameters (Å, º)

NA1—NA1^i	3.8715 (1)	NA1—CL2^ii	2.3708 (1)
NA1—NA1^ii	3.8715 (1)	NA1—CL2^iii	2.3708 (1)
NA1—NA1^iii	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—CL2^iii	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—CL2^i	2.3708 (1)	CL2—CL2^xvi	2.7376 (1)
NA1^iii—NA1—NA1^vii	90.0	NA1—CL2—NA1^x	70.5288 (15)
NA1^iii—NA1—NA1^ix	90.0	NA1—CL2—NA1^xii	70.5288 (8)
NA1^iii—NA1—NA1^x	90.0	NA1—CL2—NA1^xiii	109.4712 (8)
NA1^iii—NA1—NA1^xii	90.0	NA1—CL2—NA1^xvi	70.5288 (8)
NA1^iii—NA1—NA1^xvi	180.0	NA1—CL2—NA1^xvii	109.4712 (8)
NA1^iii—NA1—CL2^xix	54.7356 (4)	NA1—CL2—NA1^xviii	109.4712 (15)
NA1^iii—NA1—CL2^i	54.7356 (4)	NA1—CL2—NA1^xx	180.0
NA1^iii—NA1—CL2^ii	54.7356 (4)	NA1—CL2—CL2^iii	54.7356 (4)
NA1^iii—NA1—CL2^iii	54.7356 (4)	NA1—CL2—CL2^vii	54.7356 (4)
NA1^iii—NA1—CL2^vi	125.2644 (4)	NA1—CL2—CL2^ix	54.7356 (8)
NA1^iii—NA1—CL2^vii	125.2644 (4)	NA1—CL2—CL2^x	125.2644 (8)
NA1^iii—NA1—CL2^ix	125.2644 (4)	NA1—CL2—CL2^xii	125.2644 (4)
NA1^iii—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—CL2^i	54.7356 (4)	NA1^x—CL2—NA1^xx	109.4712 (15)
NA1^vii—NA1—CL2^ii	125.2644 (4)	NA1^x—CL2—CL2^iii	54.7356 (4)
NA1^vii—NA1—CL2^iii	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—CL2^i	125.2644 (8)	NA1^xii—CL2—NA1^xx	109.4712 (8)
NA1^ix—NA1—CL2^ii	54.7356 (8)	NA1^xii—CL2—CL2^iii	54.7356 (4)
NA1^ix—NA1—CL2^iii	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—CL2^i	54.7356 (8)	NA1^xiii—CL2—NA1^xx	70.5288 (8)
NA1^x—NA1—CL2^ii	125.2644 (8)	NA1^xiii—CL2—CL2^iii	54.7356 (4)
NA1^x—NA1—CL2^iii	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—CL2^i	125.2644 (4)	NA1^xvi—CL2—NA1^xx	109.4712 (8)
NA1^xii—NA1—CL2^ii	54.7356 (4)	NA1^xvi—CL2—CL2^iii	125.2644 (4)
NA1^xii—NA1—CL2^iii	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—CL2^i	125.2644 (4)	NA1^xvii—CL2—NA1^xx	70.5288 (8)
NA1^xvi—NA1—CL2^ii	125.2644 (4)	NA1^xvii—CL2—CL2^iii	125.2644 (4)
NA1^xvi—NA1—CL2^iii	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—CL2^i	70.5288 (15)	NA1^xviii—CL2—NA1^xx	70.5288 (15)
CL2^xix—NA1—CL2^ii	70.5288 (8)	NA1^xviii—CL2—CL2^iii	125.2644 (4)
CL2^xix—NA1—CL2^iii	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)
CL2^i—NA1—CL2^ii	109.4712 (8)	NA1^xx—CL2—CL2^iii	125.2644 (4)
CL2^i—NA1—CL2^iii	70.5288 (8)	NA1^xx—CL2—CL2^vii	125.2644 (4)
CL2^i—NA1—CL2^vi	109.4712 (8)	NA1^xx—CL2—CL2^ix	125.2644 (8)
CL2^i—NA1—CL2^vii	70.5288 (8)	NA1^xx—CL2—CL2^x	54.7356 (8)
CL2^i—NA1—CL2^ix	180.0	NA1^xx—CL2—CL2^xii	54.7356 (4)
CL2^i—NA1—CL2	109.4712 (15)	NA1^xx—CL2—CL2^xvi	54.7356 (4)
CL2^ii—NA1—CL2^iii	70.5288 (15)	CL2^iii—CL2—CL2^vii	90.0
CL2^ii—NA1—CL2^vi	109.4712 (15)	CL2^iii—CL2—CL2^ix	90.0
CL2^ii—NA1—CL2^vii	180.0	CL2^iii—CL2—CL2^x	90.0
CL2^ii—NA1—CL2^ix	70.5288 (8)	CL2^iii—CL2—CL2^xii	90.0
CL2^ii—NA1—CL2	109.4712 (8)	CL2^iii—CL2—CL2^xvi	180.0
CL2^iii—NA1—CL2^vi	180.0	CL2^vii—CL2—CL2^ix	90.0
CL2^iii—NA1—CL2^vii	109.4712 (15)	CL2^vii—CL2—CL2^x	90.0
CL2^iii—NA1—CL2^ix	109.4712 (8)	CL2^vii—CL2—CL2^xii	180.0
CL2^iii—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)

Crystal data

NiSi	V = 17.09 (1) Å^3
Mr = 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

2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°

Refinement

Least-squares matrix: full	1940 data points
Rp = 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
Rwp = 0.005	12 parameters
Rexp = 0.015	0 restraints
R(F^2) = 5.15363	(Δ/σ)max = 0.56
χ^2 = 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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
NI1	0.0	0.0	0.0	0.01*
SI2	0.5	0.5	0.5	0.01*

Geometric parameters (Å, º)

NI1—NI1^i	2.5788 (2)	SI2—NI1	2.2308 (4)
NI1—NI1^ii	2.5788 (2)	SI2—NI1^iv	2.2308 (4)
NI1—NI1^iii	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—SI2^i	2.5788 (2)
NI1—SI2^i	2.2308 (4)	SI2—SI2^ii	2.5788 (2)
NI1—SI2^x	2.2308 (4)	SI2—SI2^iii	2.5700 (12)
NI1—SI2^ii	2.2308 (4)	SI2—SI2^iv	2.5700 (12)
NI1—SI2^iii	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—SI2^iii	54.828 (13)
SI2^vii—NI1—SI2^ix	70.621 (13)	NI1^v—SI2—SI2^iv	125.172 (13)
SI2^vii—NI1—SI2^i	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—SI2^ii	109.379 (13)	NI1^xi—SI2—NI1^vi	180.0
SI2^vii—NI1—SI2^iii	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—SI2^i	70.621 (13)	NI1^xi—SI2—SI2^i	54.690 (6)
SI2^viii—NI1—SI2^x	109.379 (13)	NI1^xi—SI2—SI2^ii	125.310 (6)
SI2^viii—NI1—SI2^ii	70.621 (13)	NI1^xi—SI2—SI2^iii	125.172 (13)
SI2^viii—NI1—SI2^iii	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—SI2^i	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—SI2^ii	180.0	NI1^vi—SI2—NI1^xiii	70.621 (13)
SI2^ix—NI1—SI2^iii	70.621 (13)	NI1^vi—SI2—NI1^xiv	109.379 (13)
SI2^ix—NI1—SI2	109.379 (13)	NI1^vi—SI2—SI2^i	125.310 (6)
SI2^i—NI1—SI2^x	180.0	NI1^vi—SI2—SI2^ii	54.690 (6)
SI2^i—NI1—SI2^ii	109.66 (3)	NI1^vi—SI2—SI2^iii	54.828 (13)
SI2^i—NI1—SI2^iii	109.379 (13)	NI1^vi—SI2—SI2^iv	125.172 (13)
SI2^i—NI1—SI2	70.621 (13)	NI1^vi—SI2—SI2^v	125.310 (6)
SI2^x—NI1—SI2^ii	70.35 (3)	NI1^vi—SI2—SI2^vi	54.690 (6)
SI2^x—NI1—SI2^iii	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)
SI2^ii—NI1—SI2^iii	109.379 (13)	NI1^xii—SI2—SI2^i	125.310 (6)
SI2^ii—NI1—SI2	70.621 (13)	NI1^xii—SI2—SI2^ii	54.690 (6)
SI2^iii—NI1—SI2	70.35 (3)	NI1^xii—SI2—SI2^iii	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—SI2^i	125.310 (6)
NI1—SI2—NI1^xiii	109.66 (3)	NI1^xiii—SI2—SI2^ii	125.310 (6)
NI1—SI2—NI1^xiv	180.0	NI1^xiii—SI2—SI2^iii	54.828 (13)
NI1—SI2—SI2^i	54.690 (6)	NI1^xiii—SI2—SI2^iv	125.172 (13)
NI1—SI2—SI2^ii	54.690 (6)	NI1^xiii—SI2—SI2^v	54.690 (6)
NI1—SI2—SI2^iii	54.828 (13)	NI1^xiii—SI2—SI2^vi	54.690 (6)
NI1—SI2—SI2^iv	125.172 (13)	NI1^xiv—SI2—SI2^i	125.310 (6)
NI1—SI2—SI2^v	125.310 (6)	NI1^xiv—SI2—SI2^ii	125.310 (6)
NI1—SI2—SI2^vi	125.310 (6)	NI1^xiv—SI2—SI2^iii	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)	SI2^i—SI2—SI2^ii	90.0
NI1^iv—SI2—NI1^xiii	180.0	SI2^i—SI2—SI2^iii	90.0
NI1^iv—SI2—NI1^xiv	109.66 (3)	SI2^i—SI2—SI2^iv	90.0
NI1^iv—SI2—SI2^i	54.690 (6)	SI2^i—SI2—SI2^v	90.0
NI1^iv—SI2—SI2^ii	54.690 (6)	SI2^i—SI2—SI2^vi	180.0
NI1^iv—SI2—SI2^iii	125.172 (13)	SI2^ii—SI2—SI2^iii	90.0
NI1^iv—SI2—SI2^iv	54.828 (13)	SI2^ii—SI2—SI2^iv	90.0
NI1^iv—SI2—SI2^v	125.310 (6)	SI2^ii—SI2—SI2^v	180.0
NI1^iv—SI2—SI2^vi	125.310 (6)	SI2^ii—SI2—SI2^vi	90.0
NI1^v—SI2—NI1^xi	70.35 (3)	SI2^iii—SI2—SI2^iv	180.0
NI1^v—SI2—NI1^vi	109.66 (3)	SI2^iii—SI2—SI2^v	90.0
NI1^v—SI2—NI1^xii	180.0	SI2^iii—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—SI2^i	54.690 (6)	SI2^v—SI2—SI2^vi	90.0
NI1^v—SI2—SI2^ii	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)

Crystal data

NiSi	V = 66.29 (2) Å^3
Mr = 86.79	Z = 4
Cubic, P213	? radiation, λ = 0.6199 Å
a = 4.0471 (4) Å	?, ? × ? × ? mm

Data collection

2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°

Refinement

Least-squares matrix: full	1940 data points
Rp = 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
Rwp = 0.005	12 parameters
Rexp = 0.015	0 restraints
R(F^2) = 5.15363	(Δ/σ)max = 0.56
χ^2 = 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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
NI1	0.1359	0.1359	0.1359	0.01*
SI2	0.8419	0.8419	0.8419	0.01*

Geometric parameters (Å, º)

NI1—NI1^i	2.4815 (2)	SI2—NI1^xiv	2.0609 (1)
NI1—NI1^ii	2.4815 (2)	SI2—NI1^xv	2.1077 (2)
NI1—NI1^iii	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)
NI1^i—NI1—NI1^ii	109.267 (4)	NI1^xiv—SI2—NI1^xv	137.177 (3)
NI1^i—NI1—NI1^iii	96.142 (2)	NI1^xiv—SI2—NI1^xvi	69.6493 (6)
NI1^i—NI1—NI1^iv	60.000 (4)	NI1^xiv—SI2—NI1^xvii	137.177 (2)
NI1^i—NI1—NI1^v	96.142 (6)	NI1^xiv—SI2—NI1^xviii	69.649 (5)
NI1^i—NI1—NI1^vi	146.0949 (1)	NI1^xiv—SI2—NI1^xix	137.1767 (10)
NI1^i—NI1—SI2^vii	59.212 (2)	NI1^xiv—SI2—NI1^xx	69.649 (5)
NI1^i—NI1—SI2^viii	133.0716 (10)	NI1^xiv—SI2—SI2^xxi	110.035 (6)
NI1^i—NI1—SI2^ix	88.3145 (3)	NI1^xiv—SI2—SI2^xxii	53.887 (2)
NI1^i—NI1—SI2^x	58.725 (2)	NI1^xiv—SI2—SI2^xxiii	110.0351 (15)
NI1^i—NI1—SI2^xi	107.926 (4)	NI1^xiv—SI2—SI2^xxiv	53.887 (5)
NI1^i—NI1—SI2^xii	53.937 (5)	NI1^xiv—SI2—SI2^xxv	110.035 (5)
NI1^i—NI1—SI2^xiii	154.9335 (4)	NI1^xiv—SI2—SI2^xxvi	53.887 (3)
NI1^ii—NI1—NI1^iii	146.0949 (7)	NI1^xv—SI2—NI1^xvi	134.9149 (1)
NI1^ii—NI1—NI1^iv	102.8834 (19)	NI1^xv—SI2—NI1^xvii	72.126 (3)
NI1^ii—NI1—NI1^v	60.000 (3)	NI1^xv—SI2—NI1^xviii	68.8752 (18)
NI1^ii—NI1—NI1^vi	102.883 (4)	NI1^xv—SI2—NI1^xix	72.1256 (6)
NI1^ii—NI1—SI2^vii	115.452 (6)	NI1^xv—SI2—NI1^xx	114.8065 (2)
NI1^ii—NI1—SI2^viii	92.1659 (2)	NI1^xv—SI2—SI2^xxi	52.1772 (11)
NI1^ii—NI1—SI2^ix	51.1387 (15)	NI1^xv—SI2—SI2^xxii	91.4494 (4)
NI1^ii—NI1—SI2^x	53.9372 (18)	NI1^xv—SI2—SI2^xxiii	58.2680 (6)
NI1^ii—NI1—SI2^xi	104.084 (4)	NI1^xv—SI2—SI2^xxiv	162.7539 (15)
NI1^ii—NI1—SI2^xii	155.1796 (5)	NI1^xv—SI2—SI2^xxv	112.6645 (14)
NI1^ii—NI1—SI2^xiii	52.400 (5)	NI1^xv—SI2—SI2^xxvi	108.453 (2)
NI1^iii—NI1—NI1^iv	109.267 (3)	NI1^xvi—SI2—NI1^xvii	114.807 (2)
NI1^iii—NI1—NI1^v	96.142 (4)	NI1^xvi—SI2—NI1^xviii	108.578 (3)
NI1^iii—NI1—NI1^vi	60.0000 (17)	NI1^xvi—SI2—NI1^xix	68.8752 (7)
NI1^iii—NI1—SI2^vii	59.212 (6)	NI1^xvi—SI2—NI1^xx	108.5776 (1)
NI1^iii—NI1—SI2^viii	53.9372 (5)	NI1^xvi—SI2—SI2^xxi	87.6881 (2)
NI1^iii—NI1—SI2^ix	154.934 (3)	NI1^xvi—SI2—SI2^xxii	123.4744 (16)
NI1^iii—NI1—SI2^x	133.0716 (1)	NI1^xvi—SI2—SI2^xxiii	161.6421 (14)
NI1^iii—NI1—SI2^xi	88.314 (5)	NI1^xvi—SI2—SI2^xxiv	56.5410 (6)
NI1^iii—NI1—SI2^xii	58.7248 (12)	NI1^xvi—SI2—SI2^xxv	56.541 (4)
NI1^iii—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)

Crystal data

NiSi	c = 4.3903 (14) Å
Mr = 86.79	V = 69.59 (2) Å^3
Orthorhombic, Pbma	Z = 4
a = 4.0079 (5) Å	? radiation, λ = 0.6199 Å
b = 3.9546 (8) Å	?, ? × ? × ? mm

Data collection

2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°

Refinement

Least-squares matrix: full	1940 data points
Rp = 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
Rwp = 0.005	12 parameters
Rexp = 0.015	0 restraints
R(F^2) = 5.15363	(Δ/σ)max = 0.56
χ^2 = 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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ni1	0.05	0.25	0.35	0.01*
Si1	0.55	0.25	0.15	0.01*

Geometric parameters (Å, º)

Ni1—Ni1^i	2.5456 (3)	Si1—Ni1	2.1879 (3)
Ni1—Ni1^ii	2.5456 (3)	Si1—Ni1^ix	2.1879 (3)
Ni1—Ni1^iii	2.4094 (4)	Si1—Ni1^i	2.2003 (4)
Ni1—Ni1^iv	2.4094 (4)	Si1—Ni1^ii	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—Si1^i	2.2003 (4)	Si1—Si1^xiii	2.4094 (4)
Ni1—Si1^ii	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)
Ni1^iii—Ni1—Ni1^iv	110.305 (19)	Ni1^ix—Si1—Ni1^i	90.383 (7)
Ni1^iii—Ni1—Ni1^v	63.944 (8)	Ni1^ix—Si1—Ni1^ii	90.383 (7)
Ni1^iii—Ni1—Ni1^vi	80.722 (10)	Ni1^ix—Si1—Ni1^x	113.661 (7)
Ni1^iii—Ni1—Si1^vii	93.843 (8)	Ni1^ix—Si1—Ni1^vi	66.339 (7)
Ni1^iii—Ni1—Si1	111.823 (6)	Ni1^ix—Si1—Si1^xi	54.771 (7)
Ni1^iii—Ni1—Si1^i	56.657 (18)	Ni1^ix—Si1—Si1^xii	54.771 (7)
Ni1^iii—Ni1—Si1^ii	157.720 (4)	Ni1^ix—Si1—Si1^xiii	111.823 (6)
Ni1^iii—Ni1—Si1^x	123.137 (10)	Ni1^ix—Si1—Si1^xiv	111.823 (6)
Ni1^iii—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)	Ni1^i—Si1—Ni1^ii	127.963 (15)
Ni1^iv—Ni1—Si1^vii	93.843 (8)	Ni1^i—Si1—Ni1^x	113.519 (8)
Ni1^iv—Ni1—Si1	111.823 (6)	Ni1^i—Si1—Ni1^vi	66.481 (8)
Ni1^iv—Ni1—Si1^i	157.720 (4)	Ni1^i—Si1—Si1^xi	54.315 (10)
Ni1^iv—Ni1—Si1^ii	56.657 (18)	Ni1^i—Si1—Si1^xii	144.366 (7)
Ni1^iv—Ni1—Si1^x	123.137 (10)	Ni1^i—Si1—Si1^xiii	56.657 (18)
Ni1^iv—Ni1—Si1^vi	56.863 (10)	Ni1^i—Si1—Si1^xiv	157.720 (4)
Ni1^v—Ni1—Ni1^vi	113.371 (18)	Ni1^i—Si1—Si1^x	93.839 (8)
Ni1^vi—Ni1—Si1^vii	56.975 (16)	Ni1^i—Si1—Si1^xvi	111.802 (7)
Ni1^vi—Ni1—Si1	170.3466 (18)	Ni1^ii—Si1—Ni1^x	113.519 (8)
Ni1^vi—Ni1—Si1^i	93.839 (8)	Ni1^ii—Si1—Ni1^vi	66.481 (8)
Ni1^vi—Ni1—Si1^ii	93.839 (8)	Ni1^ii—Si1—Si1^xi	144.366 (7)
Ni1^vi—Ni1—Si1^x	123.314 (9)	Ni1^ii—Si1—Si1^xii	54.315 (10)
Ni1^vi—Ni1—Si1^vi	56.686 (9)	Ni1^ii—Si1—Si1^xiii	157.720 (4)
Ni1^xv—Ni1—Si1^vii	170.3466 (18)	Ni1^ii—Si1—Si1^xiv	56.657 (18)
Ni1^xv—Ni1—Si1	56.975 (16)	Ni1^ii—Si1—Si1^x	93.839 (8)
Ni1^xv—Ni1—Si1^i	111.802 (7)	Ni1^ii—Si1—Si1^xvi	111.802 (7)
Ni1^xv—Ni1—Si1^ii	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—Si1^i	70.914 (5)	Ni1^xvi—Si1—Si1^xiv	56.863 (10)
Si1^vii—Ni1—Si1^ii	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—Si1^i	90.383 (7)	Ni1^xv—Si1—Si1^xii	90.0
Si1—Ni1—Si1^ii	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)
Si1^i—Ni1—Si1^ii	127.963 (15)	Ni1^xv—Si1—Si1^xvi	123.314 (9)
Si1^i—Ni1—Si1^x	66.481 (8)	Si1^xi—Si1—Si1^xii	101.931 (14)
Si1^i—Ni1—Si1^vi	113.519 (8)	Si1^xi—Si1—Si1^xiii	57.812 (10)
Si1^ii—Ni1—Si1^x	66.481 (8)	Si1^xi—Si1—Si1^xiv	137.922 (9)
Si1^ii—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—Ni1^i	70.914 (5)	Si1^xii—Si1—Si1^xiv	57.812 (10)
Ni1—Si1—Ni1^ii	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)

Crystal data

NiSi	c = 4.4126 (16) Å
Mr = 86.79	V = 65.60 (4) Å^3
Orthorhombic, Pnma	Z = 4
a = 3.9797 (8) Å	? radiation, λ = 0.6199 Å
b = 3.7353 (18) Å	?, ? × ? × ? mm

Data collection

2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°

Refinement

Least-squares matrix: full	1940 data points
Rp = 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
Rwp = 0.005	12 parameters
Rexp = 0.015	0 restraints
R(F^2) = 5.15363	(Δ/σ)max = 0.56
χ^2 = 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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ni1	0.1	0.25	0.12	0.01*
Si1	0.608	0.25	0.877	0.01*

Geometric parameters (Å, º)

Ni1—Ni1^i	2.2898 (8)	Si1—Ni1^xii	2.2885 (4)
Ni1—Ni1^ii	2.2898 (8)	Si1—Ni1^xiii	2.2324 (4)
Ni1—Ni1^iii	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—Si1^iii	2.1933 (8)	Si1—Si1^xi	2.2838 (4)
Ni1—Si1^xi	2.2198 (8)	Si1—Si1^xvi	2.2838 (4)
Ni1^i—Ni1—Ni1^ii	109.30 (3)	Ni1^xii—Si1—Ni1^xiii	123.35 (2)
Ni1^i—Ni1—Ni1^iii	85.979 (12)	Ni1^xii—Si1—Ni1^xiv	85.091 (12)
Ni1^i—Ni1—Ni1^iv	122.151 (13)	Ni1^xii—Si1—Ni1^xv	85.091 (12)
Ni1^i—Ni1—Si1^v	58.195 (13)	Ni1^xii—Si1—Ni1^ix	117.638 (12)
Ni1^i—Ni1—Si1^vi	95.186 (12)	Ni1^xii—Si1—Ni1^x	117.638 (12)
Ni1^i—Ni1—Si1^vii	56.59 (3)	Ni1^xii—Si1—Ni1^iv	117.109 (10)
Ni1^i—Ni1—Si1^viii	138.876 (16)	Ni1^xii—Si1—Ni1^xvi	61.238 (9)
Ni1^i—Ni1—Si1^ix	59.60 (2)	Ni1^xii—Si1—Si1^xvii	56.948 (13)
Ni1^i—Ni1—Si1^x	151.514 (13)	Ni1^xii—Si1—Si1^xviii	56.948 (13)
Ni1^i—Ni1—Si1^xvi	62.780 (13)	Ni1^xii—Si1—Si1^xix	57.33 (2)
Ni1^i—Ni1—Si1^xix	117.868 (13)	Ni1^xii—Si1—Si1^xxi	178.5502 (3)
Ni1^ii—Ni1—Ni1^iii	85.979 (12)	Ni1^xiii—Si1—Ni1^xiv	122.947 (13)
Ni1^ii—Ni1—Ni1^iv	122.151 (13)	Ni1^xiii—Si1—Ni1^xv	122.947 (13)
Ni1^ii—Ni1—Si1^v	58.195 (13)	Ni1^xiii—Si1—Ni1^ix	62.209 (12)
Ni1^ii—Ni1—Si1^vi	95.186 (12)	Ni1^xiii—Si1—Ni1^x	62.209 (12)
Ni1^ii—Ni1—Si1^vii	138.876 (16)	Ni1^xiii—Si1—Ni1^iv	119.538 (10)
Ni1^ii—Ni1—Si1^viii	56.59 (3)	Ni1^xiii—Si1—Ni1^xvi	62.116 (10)
Ni1^ii—Ni1—Si1^ix	151.514 (13)	Ni1^xiii—Si1—Si1^xvii	95.741 (12)
Ni1^ii—Ni1—Si1^x	59.60 (2)	Ni1^xiii—Si1—Si1^xviii	95.741 (12)
Ni1^ii—Ni1—Si1^xvi	62.780 (13)	Ni1^xiii—Si1—Si1^xix	180.0
Ni1^ii—Ni1—Si1^xix	117.868 (13)	Ni1^xiii—Si1—Si1^xxi	58.10 (2)
Ni1^iii—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.