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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For the MnP (B31) structure this yields K0 = 165 ± 3 GPa with K0′ fixed at 4 and V0 fixed at 12.1499 Å3 atom−1 [V0 from unpublished neutron diffraction measurements on the same batch of starting material; Wood (2011), personal communication].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.

Supporting information

cif

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

cif

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

cif

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

cif

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

cif

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
ReV = 24.24 (1) Å3
Mr = 186.21Z = 2
Hexagonal, P63/mmc? radiation, λ = 0.6199 Å
a = 2.59652 (5) Å?, ? × ? × ? mm
c = 4.1517 (6) Å
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Least-squares matrix: full1940 data points
Rp = 0.003Profile 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 = 0.00512 parameters
Rexp = 0.0150 restraints
R(F2) = 5.15363(Δ/σ)max = 0.56
χ2 = 0.109Background 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
ReV = 24.24 (1) Å3
Mr = 186.21Z = 2
Hexagonal, P63/mmc? radiation, λ = 0.6199 Å
a = 2.59652 (5) Å?, ? × ? × ? mm
c = 4.1517 (6) Å
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Rp = 0.0031940 data points
Rwp = 0.00512 parameters
Rexp = 0.0150 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
xyzUiso*/Ueq
RE10.666670.333330.250.01*
Geometric parameters (Å, º) top
RE1—RE1i2.5965 (1)RE1—RE1vii2.5606 (2)
RE1—RE1ii2.5965 (1)RE1—RE1viii2.5606 (2)
RE1—RE1iii2.5965 (1)RE1—RE1ix2.5606 (2)
RE1—RE1iv2.5965 (1)RE1—RE1x2.5606 (2)
RE1—RE1v2.5965 (1)RE1—RE1xi2.5606 (2)
RE1—RE1vi2.5965 (1)RE1—RE1xii2.5606 (2)
RE1i—RE1—RE1ii60.0RE1iv—RE1—RE1viii120.466 (3)
RE1i—RE1—RE1iii60.0RE1iv—RE1—RE1ix59.534 (3)
RE1i—RE1—RE1iv120.0RE1iv—RE1—RE1x59.534 (3)
RE1i—RE1—RE1v120.0RE1iv—RE1—RE1xi89.9999
RE1i—RE1—RE1vi180.0RE1iv—RE1—RE1xii89.9999
RE1i—RE1—RE1vii59.535 (3)RE1v—RE1—RE1vi60.0
RE1i—RE1—RE1viii59.535 (3)RE1v—RE1—RE1vii89.9999
RE1i—RE1—RE1ix90.0002RE1v—RE1—RE1viii89.9999
RE1i—RE1—RE1x90.0002RE1v—RE1—RE1ix120.466 (3)
RE1i—RE1—RE1xi120.466 (3)RE1v—RE1—RE1x120.466 (3)
RE1i—RE1—RE1xii120.466 (3)RE1v—RE1—RE1xi59.534 (3)
RE1ii—RE1—RE1iii120.0RE1v—RE1—RE1xii59.534 (3)
RE1ii—RE1—RE1iv60.0RE1vi—RE1—RE1vii120.466 (3)
RE1ii—RE1—RE1v180.0RE1vi—RE1—RE1viii120.466 (3)
RE1ii—RE1—RE1vi120.0RE1vi—RE1—RE1ix89.9998
RE1ii—RE1—RE1vii90.0001RE1vi—RE1—RE1x89.9998
RE1ii—RE1—RE1viii90.0001RE1vi—RE1—RE1xi59.534 (3)
RE1ii—RE1—RE1ix59.534 (3)RE1vi—RE1—RE1xii59.534 (3)
RE1ii—RE1—RE1x59.534 (3)RE1vii—RE1—RE1viii108.329 (7)
RE1ii—RE1—RE1xi120.466 (3)RE1vii—RE1—RE1ix60.931 (6)
RE1ii—RE1—RE1xii120.466 (3)RE1vii—RE1—RE1x145.958 (3)
RE1iii—RE1—RE1iv180.0RE1vii—RE1—RE1xi60.931 (6)
RE1iii—RE1—RE1v60.0RE1vii—RE1—RE1xii145.957 (3)
RE1iii—RE1—RE1vi120.0RE1viii—RE1—RE1ix145.958 (3)
RE1iii—RE1—RE1vii59.534 (3)RE1viii—RE1—RE1x60.931 (6)
RE1iii—RE1—RE1viii59.534 (3)RE1viii—RE1—RE1xi145.957 (3)
RE1iii—RE1—RE1ix120.466 (3)RE1viii—RE1—RE1xii60.931 (6)
RE1iii—RE1—RE1x120.466 (3)RE1ix—RE1—RE1x108.329 (7)
RE1iii—RE1—RE1xi90.0001RE1ix—RE1—RE1xi60.931 (6)
RE1iii—RE1—RE1xii90.0001RE1ix—RE1—RE1xii145.957 (3)
RE1iv—RE1—RE1v120.0RE1x—RE1—RE1xi145.957 (3)
RE1iv—RE1—RE1vi60.0RE1x—RE1—RE1xii60.931 (6)
RE1iv—RE1—RE1vii120.466 (3)RE1xi—RE1—RE1xii108.329 (7)
Symmetry codes: (i) x1, y1, z; (ii) x1, y, z; (iii) x, y1, z; (iv) x, y+1, z; (v) x+1, y, z; (vi) x+1, y+1, z; (vii) xy, x1, z1/2; (viii) xy, x1, z+1/2; (ix) xy, x, z1/2; (x) xy, x, z+1/2; (xi) xy+1, x, z1/2; (xii) xy+1, x, z+1/2.
(OTLALS014_015_IGW_L2_phase_2) top
Crystal data top
ClNaV = 20.52 (1) Å3
Mr = 58.44Z = 1
Cubic, Pm3m? radiation, λ = 0.6199 Å
a = 2.73757 (6) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Least-squares matrix: full1940 data points
Rp = 0.003Profile 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 = 0.00512 parameters
Rexp = 0.0150 restraints
R(F2) = 5.15363(Δ/σ)max = 0.56
χ2 = 0.109Background 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
ClNaV = 20.52 (1) Å3
Mr = 58.44Z = 1
Cubic, Pm3m? radiation, λ = 0.6199 Å
a = 2.73757 (6) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Rp = 0.0031940 data points
Rwp = 0.00512 parameters
Rexp = 0.0150 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
xyzUiso*/Ueq
NA10.00.00.00.01*
CL20.50.50.50.01*
Geometric parameters (Å, º) top
NA1—NA1i3.8715 (1)NA1—CL2ii2.3708 (1)
NA1—NA1ii3.8715 (1)NA1—CL2iii2.3708 (1)
NA1—NA1iii2.7376 (1)NA1—CL2vi2.3708 (1)
NA1—NA1iv3.8715 (1)NA1—CL2vii2.3708 (1)
NA1—NA1v3.8715 (1)NA1—CL2ix2.3708 (1)
NA1—NA1vi3.8715 (1)NA1—CL22.3708 (1)
NA1—NA1vii2.7376 (1)CL2—NA12.3708 (1)
NA1—NA1viii3.8715 (1)CL2—NA1x2.3708 (1)
NA1—NA1ix2.7376 (1)CL2—NA1xii2.3708 (1)
NA1—NA1x2.7376 (1)CL2—NA1xiii2.3708 (1)
NA1—NA1xi3.8715 (1)CL2—NA1xvi2.3708 (1)
NA1—NA1xii2.7376 (1)CL2—NA1xvii2.3708 (1)
NA1—NA1xiii3.8715 (1)CL2—NA1xviii2.3708 (1)
NA1—NA1xiv3.8715 (1)CL2—NA1xx2.3708 (1)
NA1—NA1xv3.8715 (1)CL2—CL2iii2.7376 (1)
NA1—NA1xvi2.7376 (1)CL2—CL2vii2.7376 (1)
NA1—NA1xvii3.8715 (1)CL2—CL2ix2.7376 (1)
NA1—NA1xviii3.8715 (1)CL2—CL2x2.7376 (1)
NA1—CL2xix2.3708 (1)CL2—CL2xii2.7376 (1)
NA1—CL2i2.3708 (1)CL2—CL2xvi2.7376 (1)
NA1iii—NA1—NA1vii90.0NA1—CL2—NA1x70.5288 (15)
NA1iii—NA1—NA1ix90.0NA1—CL2—NA1xii70.5288 (8)
NA1iii—NA1—NA1x90.0NA1—CL2—NA1xiii109.4712 (8)
NA1iii—NA1—NA1xii90.0NA1—CL2—NA1xvi70.5288 (8)
NA1iii—NA1—NA1xvi180.0NA1—CL2—NA1xvii109.4712 (8)
NA1iii—NA1—CL2xix54.7356 (4)NA1—CL2—NA1xviii109.4712 (15)
NA1iii—NA1—CL2i54.7356 (4)NA1—CL2—NA1xx180.0
NA1iii—NA1—CL2ii54.7356 (4)NA1—CL2—CL2iii54.7356 (4)
NA1iii—NA1—CL2iii54.7356 (4)NA1—CL2—CL2vii54.7356 (4)
NA1iii—NA1—CL2vi125.2644 (4)NA1—CL2—CL2ix54.7356 (8)
NA1iii—NA1—CL2vii125.2644 (4)NA1—CL2—CL2x125.2644 (8)
NA1iii—NA1—CL2ix125.2644 (4)NA1—CL2—CL2xii125.2644 (4)
NA1iii—NA1—CL2125.2644 (4)NA1—CL2—CL2xvi125.2644 (4)
NA1vii—NA1—NA1ix90.0NA1x—CL2—NA1xii109.4712 (8)
NA1vii—NA1—NA1x90.0NA1x—CL2—NA1xiii70.5288 (8)
NA1vii—NA1—NA1xii180.0NA1x—CL2—NA1xvi109.4712 (8)
NA1vii—NA1—NA1xvi90.0NA1x—CL2—NA1xvii70.5288 (8)
NA1vii—NA1—CL2xix54.7356 (4)NA1x—CL2—NA1xviii180.0
NA1vii—NA1—CL2i54.7356 (4)NA1x—CL2—NA1xx109.4712 (15)
NA1vii—NA1—CL2ii125.2644 (4)NA1x—CL2—CL2iii54.7356 (4)
NA1vii—NA1—CL2iii125.2644 (4)NA1x—CL2—CL2vii54.7356 (4)
NA1vii—NA1—CL2vi54.7356 (4)NA1x—CL2—CL2ix125.2644 (8)
NA1vii—NA1—CL2vii54.7356 (4)NA1x—CL2—CL2x54.7356 (8)
NA1vii—NA1—CL2ix125.2644 (4)NA1x—CL2—CL2xii125.2644 (4)
NA1vii—NA1—CL2125.2644 (4)NA1x—CL2—CL2xvi125.2644 (4)
NA1ix—NA1—NA1x180.0NA1xii—CL2—NA1xiii70.5288 (15)
NA1ix—NA1—NA1xii90.0NA1xii—CL2—NA1xvi109.4712 (15)
NA1ix—NA1—NA1xvi90.0NA1xii—CL2—NA1xvii180.0
NA1ix—NA1—CL2xix54.7356 (8)NA1xii—CL2—NA1xviii70.5288 (8)
NA1ix—NA1—CL2i125.2644 (8)NA1xii—CL2—NA1xx109.4712 (8)
NA1ix—NA1—CL2ii54.7356 (8)NA1xii—CL2—CL2iii54.7356 (4)
NA1ix—NA1—CL2iii125.2644 (8)NA1xii—CL2—CL2vii125.2644 (4)
NA1ix—NA1—CL2vi54.7356 (8)NA1xii—CL2—CL2ix54.7356 (8)
NA1ix—NA1—CL2vii125.2644 (8)NA1xii—CL2—CL2x125.2644 (8)
NA1ix—NA1—CL2ix54.7356 (8)NA1xii—CL2—CL2xii54.7356 (4)
NA1ix—NA1—CL2125.2644 (8)NA1xii—CL2—CL2xvi125.2644 (4)
NA1x—NA1—NA1xii90.0NA1xiii—CL2—NA1xvi180.0
NA1x—NA1—NA1xvi90.0NA1xiii—CL2—NA1xvii109.4712 (15)
NA1x—NA1—CL2xix125.2644 (8)NA1xiii—CL2—NA1xviii109.4712 (8)
NA1x—NA1—CL2i54.7356 (8)NA1xiii—CL2—NA1xx70.5288 (8)
NA1x—NA1—CL2ii125.2644 (8)NA1xiii—CL2—CL2iii54.7356 (4)
NA1x—NA1—CL2iii54.7356 (8)NA1xiii—CL2—CL2vii125.2644 (4)
NA1x—NA1—CL2vi125.2644 (8)NA1xiii—CL2—CL2ix125.2644 (8)
NA1x—NA1—CL2vii54.7356 (8)NA1xiii—CL2—CL2x54.7356 (8)
NA1x—NA1—CL2ix125.2644 (8)NA1xiii—CL2—CL2xii54.7356 (4)
NA1x—NA1—CL254.7356 (8)NA1xiii—CL2—CL2xvi125.2644 (4)
NA1xii—NA1—NA1xvi90.0NA1xvi—CL2—NA1xvii70.5288 (15)
NA1xii—NA1—CL2xix125.2644 (4)NA1xvi—CL2—NA1xviii70.5288 (8)
NA1xii—NA1—CL2i125.2644 (4)NA1xvi—CL2—NA1xx109.4712 (8)
NA1xii—NA1—CL2ii54.7356 (4)NA1xvi—CL2—CL2iii125.2644 (4)
NA1xii—NA1—CL2iii54.7356 (4)NA1xvi—CL2—CL2vii54.7356 (4)
NA1xii—NA1—CL2vi125.2644 (4)NA1xvi—CL2—CL2ix54.7356 (8)
NA1xii—NA1—CL2vii125.2644 (4)NA1xvi—CL2—CL2x125.2644 (8)
NA1xii—NA1—CL2ix54.7356 (4)NA1xvi—CL2—CL2xii125.2644 (4)
NA1xii—NA1—CL254.7356 (4)NA1xvi—CL2—CL2xvi54.7356 (4)
NA1xvi—NA1—CL2xix125.2644 (4)NA1xvii—CL2—NA1xviii109.4712 (8)
NA1xvi—NA1—CL2i125.2644 (4)NA1xvii—CL2—NA1xx70.5288 (8)
NA1xvi—NA1—CL2ii125.2644 (4)NA1xvii—CL2—CL2iii125.2644 (4)
NA1xvi—NA1—CL2iii125.2644 (4)NA1xvii—CL2—CL2vii54.7356 (4)
NA1xvi—NA1—CL2vi54.7356 (4)NA1xvii—CL2—CL2ix125.2644 (8)
NA1xvi—NA1—CL2vii54.7356 (4)NA1xvii—CL2—CL2x54.7356 (8)
NA1xvi—NA1—CL2ix54.7356 (4)NA1xvii—CL2—CL2xii125.2644 (4)
NA1xvi—NA1—CL254.7356 (4)NA1xvii—CL2—CL2xvi54.7356 (4)
CL2xix—NA1—CL2i70.5288 (15)NA1xviii—CL2—NA1xx70.5288 (15)
CL2xix—NA1—CL2ii70.5288 (8)NA1xviii—CL2—CL2iii125.2644 (4)
CL2xix—NA1—CL2iii109.4712 (8)NA1xviii—CL2—CL2vii125.2644 (4)
CL2xix—NA1—CL2vi70.5288 (8)NA1xviii—CL2—CL2ix54.7356 (8)
CL2xix—NA1—CL2vii109.4712 (8)NA1xviii—CL2—CL2x125.2644 (8)
CL2xix—NA1—CL2ix109.4712 (15)NA1xviii—CL2—CL2xii54.7356 (4)
CL2xix—NA1—CL2180.0NA1xviii—CL2—CL2xvi54.7356 (4)
CL2i—NA1—CL2ii109.4712 (8)NA1xx—CL2—CL2iii125.2644 (4)
CL2i—NA1—CL2iii70.5288 (8)NA1xx—CL2—CL2vii125.2644 (4)
CL2i—NA1—CL2vi109.4712 (8)NA1xx—CL2—CL2ix125.2644 (8)
CL2i—NA1—CL2vii70.5288 (8)NA1xx—CL2—CL2x54.7356 (8)
CL2i—NA1—CL2ix180.0NA1xx—CL2—CL2xii54.7356 (4)
CL2i—NA1—CL2109.4712 (15)NA1xx—CL2—CL2xvi54.7356 (4)
CL2ii—NA1—CL2iii70.5288 (15)CL2iii—CL2—CL2vii90.0
CL2ii—NA1—CL2vi109.4712 (15)CL2iii—CL2—CL2ix90.0
CL2ii—NA1—CL2vii180.0CL2iii—CL2—CL2x90.0
CL2ii—NA1—CL2ix70.5288 (8)CL2iii—CL2—CL2xii90.0
CL2ii—NA1—CL2109.4712 (8)CL2iii—CL2—CL2xvi180.0
CL2iii—NA1—CL2vi180.0CL2vii—CL2—CL2ix90.0
CL2iii—NA1—CL2vii109.4712 (15)CL2vii—CL2—CL2x90.0
CL2iii—NA1—CL2ix109.4712 (8)CL2vii—CL2—CL2xii180.0
CL2iii—NA1—CL270.5288 (8)CL2vii—CL2—CL2xvi90.0
CL2vi—NA1—CL2vii70.5288 (15)CL2ix—CL2—CL2x180.0
CL2vi—NA1—CL2ix70.5288 (8)CL2ix—CL2—CL2xii90.0
CL2vi—NA1—CL2109.4712 (8)CL2ix—CL2—CL2xvi90.0
CL2vii—NA1—CL2ix109.4712 (8)CL2x—CL2—CL2xii90.0
CL2vii—NA1—CL270.5288 (8)CL2x—CL2—CL2xvi90.0
CL2ix—NA1—CL270.5288 (15)CL2xii—CL2—CL2xvi90.0
Symmetry codes: (i) x1, y1, z; (ii) x1, y, z1; (iii) x1, y, z; (iv) x1, y, z+1; (v) x1, y+1, z; (vi) x, y1, z1; (vii) x, y1, z; (viii) x, y1, z+1; (ix) x, y, z1; (x) x, y, z+1; (xi) x, y+1, z1; (xii) x, y+1, z; (xiii) x, y+1, z+1; (xiv) x+1, y1, z; (xv) x+1, y, z1; (xvi) x+1, y, z; (xvii) x+1, y, z+1; (xviii) x+1, y+1, z; (xix) x1, y1, z1; (xx) x+1, y+1, z+1.
(OTLALS014_015_IGW_L2_phase_3) top
Crystal data top
NiSiV = 17.09 (1) Å3
Mr = 86.79Z = 1
Tetragonal, P4/m? radiation, λ = 0.6199 Å
a = 2.5788 (2) Å?, ? × ? × ? mm
c = 2.5700 (12) Å
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Least-squares matrix: full1940 data points
Rp = 0.003Profile 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 = 0.00512 parameters
Rexp = 0.0150 restraints
R(F2) = 5.15363(Δ/σ)max = 0.56
χ2 = 0.109Background 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
NiSiV = 17.09 (1) Å3
Mr = 86.79Z = 1
Tetragonal, P4/m? radiation, λ = 0.6199 Å
a = 2.5788 (2) Å?, ? × ? × ? mm
c = 2.5700 (12) Å
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Rp = 0.0031940 data points
Rwp = 0.00512 parameters
Rexp = 0.0150 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
xyzUiso*/Ueq
NI10.00.00.00.01*
SI20.50.50.50.01*
Geometric parameters (Å, º) top
NI1—NI1i2.5788 (2)SI2—NI12.2308 (4)
NI1—NI1ii2.5788 (2)SI2—NI1iv2.2308 (4)
NI1—NI1iii2.5700 (12)SI2—NI1v2.2308 (4)
NI1—NI1iv2.5700 (12)SI2—NI1xi2.2308 (4)
NI1—NI1v2.5788 (2)SI2—NI1vi2.2308 (4)
NI1—NI1vi2.5788 (2)SI2—NI1xii2.2308 (4)
NI1—SI2vii2.2308 (4)SI2—NI1xiii2.2308 (4)
NI1—SI2viii2.2308 (4)SI2—NI1xiv2.2308 (4)
NI1—SI2ix2.2308 (4)SI2—SI2i2.5788 (2)
NI1—SI2i2.2308 (4)SI2—SI2ii2.5788 (2)
NI1—SI2x2.2308 (4)SI2—SI2iii2.5700 (12)
NI1—SI2ii2.2308 (4)SI2—SI2iv2.5700 (12)
NI1—SI2iii2.2308 (4)SI2—SI2v2.5788 (2)
NI1—SI22.2308 (4)SI2—SI2vi2.5788 (2)
SI2vii—NI1—SI2viii70.35 (3)NI1v—SI2—SI2iii54.828 (13)
SI2vii—NI1—SI2ix70.621 (13)NI1v—SI2—SI2iv125.172 (13)
SI2vii—NI1—SI2i109.379 (13)NI1v—SI2—SI2v54.690 (6)
SI2vii—NI1—SI2x70.621 (13)NI1v—SI2—SI2vi125.310 (6)
SI2vii—NI1—SI2ii109.379 (13)NI1xi—SI2—NI1vi180.0
SI2vii—NI1—SI2iii109.66 (3)NI1xi—SI2—NI1xii109.66 (3)
SI2vii—NI1—SI2180.0NI1xi—SI2—NI1xiii109.379 (13)
SI2viii—NI1—SI2ix109.379 (13)NI1xi—SI2—NI1xiv70.621 (13)
SI2viii—NI1—SI2i70.621 (13)NI1xi—SI2—SI2i54.690 (6)
SI2viii—NI1—SI2x109.379 (13)NI1xi—SI2—SI2ii125.310 (6)
SI2viii—NI1—SI2ii70.621 (13)NI1xi—SI2—SI2iii125.172 (13)
SI2viii—NI1—SI2iii180.0NI1xi—SI2—SI2iv54.828 (13)
SI2viii—NI1—SI2109.66 (3)NI1xi—SI2—SI2v54.690 (6)
SI2ix—NI1—SI2i70.35 (3)NI1xi—SI2—SI2vi125.310 (6)
SI2ix—NI1—SI2x109.66 (3)NI1vi—SI2—NI1xii70.35 (3)
SI2ix—NI1—SI2ii180.0NI1vi—SI2—NI1xiii70.621 (13)
SI2ix—NI1—SI2iii70.621 (13)NI1vi—SI2—NI1xiv109.379 (13)
SI2ix—NI1—SI2109.379 (13)NI1vi—SI2—SI2i125.310 (6)
SI2i—NI1—SI2x180.0NI1vi—SI2—SI2ii54.690 (6)
SI2i—NI1—SI2ii109.66 (3)NI1vi—SI2—SI2iii54.828 (13)
SI2i—NI1—SI2iii109.379 (13)NI1vi—SI2—SI2iv125.172 (13)
SI2i—NI1—SI270.621 (13)NI1vi—SI2—SI2v125.310 (6)
SI2x—NI1—SI2ii70.35 (3)NI1vi—SI2—SI2vi54.690 (6)
SI2x—NI1—SI2iii70.621 (13)NI1xii—SI2—NI1xiii109.379 (13)
SI2x—NI1—SI2109.379 (13)NI1xii—SI2—NI1xiv70.621 (13)
SI2ii—NI1—SI2iii109.379 (13)NI1xii—SI2—SI2i125.310 (6)
SI2ii—NI1—SI270.621 (13)NI1xii—SI2—SI2ii54.690 (6)
SI2iii—NI1—SI270.35 (3)NI1xii—SI2—SI2iii125.172 (13)
NI1—SI2—NI1iv70.35 (3)NI1xii—SI2—SI2iv54.828 (13)
NI1—SI2—NI1v70.621 (13)NI1xii—SI2—SI2v125.310 (6)
NI1—SI2—NI1xi109.379 (13)NI1xii—SI2—SI2vi54.690 (6)
NI1—SI2—NI1vi70.621 (13)NI1xiii—SI2—NI1xiv70.35 (3)
NI1—SI2—NI1xii109.379 (13)NI1xiii—SI2—SI2i125.310 (6)
NI1—SI2—NI1xiii109.66 (3)NI1xiii—SI2—SI2ii125.310 (6)
NI1—SI2—NI1xiv180.0NI1xiii—SI2—SI2iii54.828 (13)
NI1—SI2—SI2i54.690 (6)NI1xiii—SI2—SI2iv125.172 (13)
NI1—SI2—SI2ii54.690 (6)NI1xiii—SI2—SI2v54.690 (6)
NI1—SI2—SI2iii54.828 (13)NI1xiii—SI2—SI2vi54.690 (6)
NI1—SI2—SI2iv125.172 (13)NI1xiv—SI2—SI2i125.310 (6)
NI1—SI2—SI2v125.310 (6)NI1xiv—SI2—SI2ii125.310 (6)
NI1—SI2—SI2vi125.310 (6)NI1xiv—SI2—SI2iii125.172 (13)
NI1iv—SI2—NI1v109.379 (13)NI1xiv—SI2—SI2iv54.828 (13)
NI1iv—SI2—NI1xi70.621 (13)NI1xiv—SI2—SI2v54.690 (6)
NI1iv—SI2—NI1vi109.379 (13)NI1xiv—SI2—SI2vi54.690 (6)
NI1iv—SI2—NI1xii70.621 (13)SI2i—SI2—SI2ii90.0
NI1iv—SI2—NI1xiii180.0SI2i—SI2—SI2iii90.0
NI1iv—SI2—NI1xiv109.66 (3)SI2i—SI2—SI2iv90.0
NI1iv—SI2—SI2i54.690 (6)SI2i—SI2—SI2v90.0
NI1iv—SI2—SI2ii54.690 (6)SI2i—SI2—SI2vi180.0
NI1iv—SI2—SI2iii125.172 (13)SI2ii—SI2—SI2iii90.0
NI1iv—SI2—SI2iv54.828 (13)SI2ii—SI2—SI2iv90.0
NI1iv—SI2—SI2v125.310 (6)SI2ii—SI2—SI2v180.0
NI1iv—SI2—SI2vi125.310 (6)SI2ii—SI2—SI2vi90.0
NI1v—SI2—NI1xi70.35 (3)SI2iii—SI2—SI2iv180.0
NI1v—SI2—NI1vi109.66 (3)SI2iii—SI2—SI2v90.0
NI1v—SI2—NI1xii180.0SI2iii—SI2—SI2vi90.0
NI1v—SI2—NI1xiii70.621 (13)SI2iv—SI2—SI2v90.0
NI1v—SI2—NI1xiv109.379 (13)SI2iv—SI2—SI2vi90.0
NI1v—SI2—SI2i54.690 (6)SI2v—SI2—SI2vi90.0
NI1v—SI2—SI2ii125.310 (6)
Symmetry codes: (i) x1, y, z; (ii) x, y1, z; (iii) x, y, z1; (iv) x, y, z+1; (v) x, y+1, z; (vi) x+1, y, z; (vii) x1, y1, z1; (viii) x1, y1, z; (ix) x1, y, z1; (x) x, y1, z1; (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
NiSiV = 66.29 (2) Å3
Mr = 86.79Z = 4
Cubic, P213? radiation, λ = 0.6199 Å
a = 4.0471 (4) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Least-squares matrix: full1940 data points
Rp = 0.003Profile 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 = 0.00512 parameters
Rexp = 0.0150 restraints
R(F2) = 5.15363(Δ/σ)max = 0.56
χ2 = 0.109Background 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
NiSiV = 66.29 (2) Å3
Mr = 86.79Z = 4
Cubic, P213? radiation, λ = 0.6199 Å
a = 4.0471 (4) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Rp = 0.0031940 data points
Rwp = 0.00512 parameters
Rexp = 0.0150 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
xyzUiso*/Ueq
NI10.13590.13590.13590.01*
SI20.84190.84190.84190.01*
Geometric parameters (Å, º) top
NI1—NI1i2.4815 (2)SI2—NI1xiv2.0609 (1)
NI1—NI1ii2.4815 (2)SI2—NI1xv2.1077 (2)
NI1—NI1iii2.4815 (2)SI2—NI1xvi2.2737 (2)
NI1—NI1iv2.4815 (2)SI2—NI1xvii2.1077 (2)
NI1—NI1v2.4815 (2)SI2—NI1xviii2.2737 (2)
NI1—NI1vi2.4815 (2)SI2—NI1xix2.1077 (2)
NI1—SI2vii2.0609 (1)SI2—NI1xx2.2737 (2)
NI1—SI2viii2.1077 (2)SI2—SI2xxi2.5072 (2)
NI1—SI2ix2.2737 (2)SI2—SI2xxii2.5072 (2)
NI1—SI2x2.1077 (2)SI2—SI2xxiii2.5072 (2)
NI1—SI2xi2.2737 (2)SI2—SI2xxiv2.5072 (2)
NI1—SI2xii2.1077 (2)SI2—SI2xxv2.5072 (2)
NI1—SI2xiii2.2737 (2)SI2—SI2xxvi2.5072 (2)
NI1i—NI1—NI1ii109.267 (4)NI1xiv—SI2—NI1xv137.177 (3)
NI1i—NI1—NI1iii96.142 (2)NI1xiv—SI2—NI1xvi69.6493 (6)
NI1i—NI1—NI1iv60.000 (4)NI1xiv—SI2—NI1xvii137.177 (2)
NI1i—NI1—NI1v96.142 (6)NI1xiv—SI2—NI1xviii69.649 (5)
NI1i—NI1—NI1vi146.0949 (1)NI1xiv—SI2—NI1xix137.1767 (10)
NI1i—NI1—SI2vii59.212 (2)NI1xiv—SI2—NI1xx69.649 (5)
NI1i—NI1—SI2viii133.0716 (10)NI1xiv—SI2—SI2xxi110.035 (6)
NI1i—NI1—SI2ix88.3145 (3)NI1xiv—SI2—SI2xxii53.887 (2)
NI1i—NI1—SI2x58.725 (2)NI1xiv—SI2—SI2xxiii110.0351 (15)
NI1i—NI1—SI2xi107.926 (4)NI1xiv—SI2—SI2xxiv53.887 (5)
NI1i—NI1—SI2xii53.937 (5)NI1xiv—SI2—SI2xxv110.035 (5)
NI1i—NI1—SI2xiii154.9335 (4)NI1xiv—SI2—SI2xxvi53.887 (3)
NI1ii—NI1—NI1iii146.0949 (7)NI1xv—SI2—NI1xvi134.9149 (1)
NI1ii—NI1—NI1iv102.8834 (19)NI1xv—SI2—NI1xvii72.126 (3)
NI1ii—NI1—NI1v60.000 (3)NI1xv—SI2—NI1xviii68.8752 (18)
NI1ii—NI1—NI1vi102.883 (4)NI1xv—SI2—NI1xix72.1256 (6)
NI1ii—NI1—SI2vii115.452 (6)NI1xv—SI2—NI1xx114.8065 (2)
NI1ii—NI1—SI2viii92.1659 (2)NI1xv—SI2—SI2xxi52.1772 (11)
NI1ii—NI1—SI2ix51.1387 (15)NI1xv—SI2—SI2xxii91.4494 (4)
NI1ii—NI1—SI2x53.9372 (18)NI1xv—SI2—SI2xxiii58.2680 (6)
NI1ii—NI1—SI2xi104.084 (4)NI1xv—SI2—SI2xxiv162.7539 (15)
NI1ii—NI1—SI2xii155.1796 (5)NI1xv—SI2—SI2xxv112.6645 (14)
NI1ii—NI1—SI2xiii52.400 (5)NI1xv—SI2—SI2xxvi108.453 (2)
NI1iii—NI1—NI1iv109.267 (3)NI1xvi—SI2—NI1xvii114.807 (2)
NI1iii—NI1—NI1v96.142 (4)NI1xvi—SI2—NI1xviii108.578 (3)
NI1iii—NI1—NI1vi60.0000 (17)NI1xvi—SI2—NI1xix68.8752 (7)
NI1iii—NI1—SI2vii59.212 (6)NI1xvi—SI2—NI1xx108.5776 (1)
NI1iii—NI1—SI2viii53.9372 (5)NI1xvi—SI2—SI2xxi87.6881 (2)
NI1iii—NI1—SI2ix154.934 (3)NI1xvi—SI2—SI2xxii123.4744 (16)
NI1iii—NI1—SI2x133.0716 (1)NI1xvi—SI2—SI2xxiii161.6421 (14)
NI1iii—NI1—SI2xi88.314 (5)NI1xvi—SI2—SI2xxiv56.5410 (6)
NI1iii—NI1—SI2xii58.7248 (12)NI1xvi—SI2—SI2xxv56.541 (4)
NI1iii—NI1—SI2xiii107.926 (3)NI1xvi—SI2—SI2xxvi52.039 (3)
NI1iv—NI1—NI1v146.0949 (8)NI1xvii—SI2—NI1xviii134.915 (5)
NI1iv—NI1—NI1vi102.883 (6)NI1xvii—SI2—NI1xix72.126 (3)
NI1iv—NI1—SI2vii115.4519 (18)NI1xvii—SI2—NI1xx68.875 (3)
NI1iv—NI1—SI2viii155.180 (3)NI1xvii—SI2—SI2xxi112.664 (4)
NI1iv—NI1—SI2ix52.4000 (5)NI1xvii—SI2—SI2xxii108.453 (4)
NI1iv—NI1—SI2x92.166 (5)NI1xvii—SI2—SI2xxiii52.1772 (2)
NI1iv—NI1—SI2xi51.1387 (6)NI1xvii—SI2—SI2xxiv91.449 (4)
NI1iv—NI1—SI2xii53.9372 (11)NI1xvii—SI2—SI2xxv58.268 (6)
NI1iv—NI1—SI2xiii104.084 (3)NI1xvii—SI2—SI2xxvi162.7539 (14)
NI1v—NI1—NI1vi109.267 (7)NI1xviii—SI2—NI1xix114.807 (3)
NI1v—NI1—SI2vii59.212 (4)NI1xviii—SI2—NI1xx108.578 (3)
NI1v—NI1—SI2viii58.725 (4)NI1xviii—SI2—SI2xxi56.541 (3)
NI1v—NI1—SI2ix107.9263 (11)NI1xviii—SI2—SI2xxii52.039 (2)
NI1v—NI1—SI2x53.937 (5)NI1xviii—SI2—SI2xxiii87.688 (4)
NI1v—NI1—SI2xi154.934 (2)NI1xviii—SI2—SI2xxiv123.4744 (2)
NI1v—NI1—SI2xii133.0716 (8)NI1xviii—SI2—SI2xxv161.6421 (14)
NI1v—NI1—SI2xiii88.314 (4)NI1xviii—SI2—SI2xxvi56.541 (6)
NI1vi—NI1—SI2vii115.452 (4)NI1xix—SI2—NI1xx134.915 (5)
NI1vi—NI1—SI2viii53.937 (3)NI1xix—SI2—SI2xxi58.268 (5)
NI1vi—NI1—SI2ix104.0841 (17)NI1xix—SI2—SI2xxii162.7539 (1)
NI1vi—NI1—SI2x155.180 (2)NI1xix—SI2—SI2xxiii112.665 (3)
NI1vi—NI1—SI2xi52.400 (5)NI1xix—SI2—SI2xxiv108.453 (2)
NI1vi—NI1—SI2xii92.166 (5)NI1xix—SI2—SI2xxv52.1772 (13)
NI1vi—NI1—SI2xiii51.1387 (9)NI1xix—SI2—SI2xxvi91.449 (4)
SI2vii—NI1—SI2viii73.9362 (11)NI1xx—SI2—SI2xxi161.6421
SI2vii—NI1—SI2ix140.459 (2)NI1xx—SI2—SI2xxii56.541 (5)
SI2vii—NI1—SI2x73.936 (6)NI1xx—SI2—SI2xxiii56.5410 (8)
SI2vii—NI1—SI2xi140.4588 (17)NI1xx—SI2—SI2xxiv52.0388 (7)
SI2vii—NI1—SI2xii73.936 (4)NI1xx—SI2—SI2xxv87.688 (4)
SI2vii—NI1—SI2xiii140.4588 (7)NI1xx—SI2—SI2xxvi123.4744 (14)
SI2viii—NI1—SI2ix134.9149 (1)SI2xxi—SI2—SI2xxii107.631 (5)
SI2viii—NI1—SI2x112.6530 (19)SI2xxi—SI2—SI2xxiii108.9015 (15)
SI2viii—NI1—SI2xi106.329 (3)SI2xxi—SI2—SI2xxiv143.4061 (3)
SI2viii—NI1—SI2xii112.6530 (7)SI2xxi—SI2—SI2xxv108.901 (4)
SI2viii—NI1—SI2xiii69.6932 (1)SI2xxi—SI2—SI2xxvi60.000 (3)
SI2ix—NI1—SI2x69.693 (3)SI2xxii—SI2—SI2xxiii60.000 (4)
SI2ix—NI1—SI2xi66.918 (2)SI2xxii—SI2—SI2xxiv88.793 (2)
SI2ix—NI1—SI2xii106.3292 (6)SI2xxii—SI2—SI2xxv143.4061 (11)
SI2ix—NI1—SI2xiii66.9179 (2)SI2xxii—SI2—SI2xxvi88.793 (6)
SI2x—NI1—SI2xi134.915 (5)SI2xxiii—SI2—SI2xxiv107.6307 (18)
SI2x—NI1—SI2xii112.653 (3)SI2xxiii—SI2—SI2xxv108.901 (5)
SI2x—NI1—SI2xiii106.329 (3)SI2xxiii—SI2—SI2xxvi143.4061 (14)
SI2xi—NI1—SI2xii69.693 (3)SI2xxiv—SI2—SI2xxv60.0000 (9)
SI2xi—NI1—SI2xiii66.918 (2)SI2xxiv—SI2—SI2xxvi88.793 (4)
SI2xii—NI1—SI2xiii134.915 (5)SI2xxv—SI2—SI2xxvi107.631 (7)
Symmetry codes: (i) x1/2, y+1/2, z; (ii) x+1/2, y+1/2, z; (iii) z, x1/2, y+1/2; (iv) z, x+1/2, y+1/2; (v) y+1/2, z, x1/2; (vi) y+1/2, z, x+1/2; (vii) x1, y1, z1; (viii) x1/2, y+1/2, z+1; (ix) x1/2, y+3/2, z+1; (x) z+1, x1/2, y+1/2; (xi) z+1, x1/2, y+3/2; (xii) y+1/2, z+1, x1/2; (xiii) y+3/2, z+1, x1/2; (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) x1/2, y+3/2, z+2; (xxii) x+1/2, y+3/2, z+2; (xxiii) z+2, x1/2, y+3/2; (xxiv) z+2, x+1/2, y+3/2; (xxv) y+3/2, z+2, x1/2; (xxvi) y+3/2, z+2, x+1/2.
(OTLALS014_015_IGW_L2_phase_5) top
Crystal data top
NiSic = 4.3903 (14) Å
Mr = 86.79V = 69.59 (2) Å3
Orthorhombic, PbmaZ = 4
a = 4.0079 (5) Å? radiation, λ = 0.6199 Å
b = 3.9546 (8) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Least-squares matrix: full1940 data points
Rp = 0.003Profile 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 = 0.00512 parameters
Rexp = 0.0150 restraints
R(F2) = 5.15363(Δ/σ)max = 0.56
χ2 = 0.109Background 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
NiSic = 4.3903 (14) Å
Mr = 86.79V = 69.59 (2) Å3
Orthorhombic, PbmaZ = 4
a = 4.0079 (5) Å? radiation, λ = 0.6199 Å
b = 3.9546 (8) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Rp = 0.0031940 data points
Rwp = 0.00512 parameters
Rexp = 0.0150 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
xyzUiso*/Ueq
Ni10.050.250.350.01*
Si10.550.250.150.01*
Geometric parameters (Å, º) top
Ni1—Ni1i2.5456 (3)Si1—Ni12.1879 (3)
Ni1—Ni1ii2.5456 (3)Si1—Ni1ix2.1879 (3)
Ni1—Ni1iii2.4094 (4)Si1—Ni1i2.2003 (4)
Ni1—Ni1iv2.4094 (4)Si1—Ni1ii2.2003 (4)
Ni1—Ni1v2.3980 (3)Si1—Ni1x2.1951 (7)
Ni1—Ni1vi2.3980 (3)Si1—Ni1vi2.1951 (7)
Ni1—Si1vii2.1879 (3)Si1—Si1xi2.5456 (3)
Ni1—Si12.1879 (3)Si1—Si1xii2.5456 (3)
Ni1—Si1i2.2003 (4)Si1—Si1xiii2.4094 (4)
Ni1—Si1ii2.2003 (4)Si1—Si1xiv2.4094 (4)
Ni1—Si1viii2.1951 (7)Si1—Si1viii2.3980 (3)
Ni1—Si1v2.1951 (7)Si1—Si1x2.3980 (3)
Ni1iii—Ni1—Ni1iv110.305 (19)Ni1ix—Si1—Ni1i90.383 (7)
Ni1iii—Ni1—Ni1v63.944 (8)Ni1ix—Si1—Ni1ii90.383 (7)
Ni1iii—Ni1—Ni1vi80.722 (10)Ni1ix—Si1—Ni1x113.661 (7)
Ni1iii—Ni1—Si1vii93.843 (8)Ni1ix—Si1—Ni1vi66.339 (7)
Ni1iii—Ni1—Si1111.823 (6)Ni1ix—Si1—Si1xi54.771 (7)
Ni1iii—Ni1—Si1i56.657 (18)Ni1ix—Si1—Si1xii54.771 (7)
Ni1iii—Ni1—Si1ii157.720 (4)Ni1ix—Si1—Si1xiii111.823 (6)
Ni1iii—Ni1—Si1x123.137 (10)Ni1ix—Si1—Si1xiv111.823 (6)
Ni1iii—Ni1—Si1vi56.863 (10)Ni1ix—Si1—Si1x170.3466 (18)
Ni1iv—Ni1—Ni1v63.944 (8)Ni1ix—Si1—Si1xvi56.975 (16)
Ni1iv—Ni1—Ni1vi80.722 (10)Ni1i—Si1—Ni1ii127.963 (15)
Ni1iv—Ni1—Si1vii93.843 (8)Ni1i—Si1—Ni1x113.519 (8)
Ni1iv—Ni1—Si1111.823 (6)Ni1i—Si1—Ni1vi66.481 (8)
Ni1iv—Ni1—Si1i157.720 (4)Ni1i—Si1—Si1xi54.315 (10)
Ni1iv—Ni1—Si1ii56.657 (18)Ni1i—Si1—Si1xii144.366 (7)
Ni1iv—Ni1—Si1x123.137 (10)Ni1i—Si1—Si1xiii56.657 (18)
Ni1iv—Ni1—Si1vi56.863 (10)Ni1i—Si1—Si1xiv157.720 (4)
Ni1v—Ni1—Ni1vi113.371 (18)Ni1i—Si1—Si1x93.839 (8)
Ni1vi—Ni1—Si1vii56.975 (16)Ni1i—Si1—Si1xvi111.802 (7)
Ni1vi—Ni1—Si1170.3466 (18)Ni1ii—Si1—Ni1x113.519 (8)
Ni1vi—Ni1—Si1i93.839 (8)Ni1ii—Si1—Ni1vi66.481 (8)
Ni1vi—Ni1—Si1ii93.839 (8)Ni1ii—Si1—Si1xi144.366 (7)
Ni1vi—Ni1—Si1x123.314 (9)Ni1ii—Si1—Si1xii54.315 (10)
Ni1vi—Ni1—Si1vi56.686 (9)Ni1ii—Si1—Si1xiii157.720 (4)
Ni1xv—Ni1—Si1vii170.3466 (18)Ni1ii—Si1—Si1xiv56.657 (18)
Ni1xv—Ni1—Si156.975 (16)Ni1ii—Si1—Si1x93.839 (8)
Ni1xv—Ni1—Si1i111.802 (7)Ni1ii—Si1—Si1xvi111.802 (7)
Ni1xv—Ni1—Si1ii111.802 (7)Ni1x—Si1—Ni1vi180.0
Ni1xv—Ni1—Si1x123.314 (9)Ni1xvi—Si1—Si1xi90.0
Ni1xv—Ni1—Si1vi56.686 (9)Ni1xvi—Si1—Si1xii90.0
Si1vii—Ni1—Si1132.678 (15)Ni1xvi—Si1—Si1xiii56.863 (10)
Si1vii—Ni1—Si1i70.914 (5)Ni1xvi—Si1—Si1xiv56.863 (10)
Si1vii—Ni1—Si1ii70.914 (5)Ni1xvi—Si1—Si1x56.686 (9)
Si1vii—Ni1—Si1x66.339 (7)Ni1xvi—Si1—Si1xvi56.686 (9)
Si1vii—Ni1—Si1vi113.661 (7)Ni1xv—Si1—Si1xi90.0
Si1—Ni1—Si1i90.383 (7)Ni1xv—Si1—Si1xii90.0
Si1—Ni1—Si1ii90.383 (7)Ni1xv—Si1—Si1xiii123.137 (10)
Si1—Ni1—Si1x66.339 (7)Ni1xv—Si1—Si1xiv123.137 (10)
Si1—Ni1—Si1vi113.661 (7)Ni1xv—Si1—Si1x123.314 (9)
Si1i—Ni1—Si1ii127.963 (15)Ni1xv—Si1—Si1xvi123.314 (9)
Si1i—Ni1—Si1x66.481 (8)Si1xi—Si1—Si1xii101.931 (14)
Si1i—Ni1—Si1vi113.519 (8)Si1xi—Si1—Si1xiii57.812 (10)
Si1ii—Ni1—Si1x66.481 (8)Si1xi—Si1—Si1xiv137.922 (9)
Si1ii—Ni1—Si1vi113.519 (8)Si1xi—Si1—Si1x121.756 (7)
Si1x—Ni1—Si1vi180.0Si1xi—Si1—Si1xvi58.244 (7)
Ni1—Si1—Ni1ix132.678 (15)Si1xii—Si1—Si1xiii137.922 (9)
Ni1—Si1—Ni1i70.914 (5)Si1xii—Si1—Si1xiv57.812 (10)
Ni1—Si1—Ni1ii70.914 (5)Si1xii—Si1—Si1x121.756 (7)
Ni1—Si1—Ni1x113.661 (7)Si1xii—Si1—Si1xvi58.244 (7)
Ni1—Si1—Ni1vi66.339 (7)Si1xiii—Si1—Si1xiv110.305 (19)
Ni1—Si1—Si1xi125.229 (7)Si1xiii—Si1—Si1x63.944 (8)
Ni1—Si1—Si1xii125.229 (7)Si1xiii—Si1—Si1xvi80.722 (10)
Ni1—Si1—Si1xiii93.843 (8)Si1xiv—Si1—Si1x63.944 (8)
Ni1—Si1—Si1xiv93.843 (8)Si1xiv—Si1—Si1xvi80.722 (10)
Ni1—Si1—Si1x56.975 (16)Si1x—Si1—Si1xvi113.371 (18)
Ni1—Si1—Si1xvi170.3467 (18)
Symmetry codes: (i) x+1/2, y1/2, z; (ii) x+1/2, y+1/2, z; (iii) x, y, z+1; (iv) x, y+1, z+1; (v) x1/2, y+1/2, z+1; (vi) x+1/2, y+1/2, z+1; (vii) x1, y, z; (viii) x1/2, y+1/2, z; (ix) x+1, y, z; (x) x+1/2, y+1/2, z; (xi) x+3/2, y1/2, 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
NiSic = 4.4126 (16) Å
Mr = 86.79V = 65.60 (4) Å3
Orthorhombic, PnmaZ = 4
a = 3.9797 (8) Å? radiation, λ = 0.6199 Å
b = 3.7353 (18) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Least-squares matrix: full1940 data points
Rp = 0.003Profile 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 = 0.00512 parameters
Rexp = 0.0150 restraints
R(F2) = 5.15363(Δ/σ)max = 0.56
χ2 = 0.109Background 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
NiSic = 4.4126 (16) Å
Mr = 86.79V = 65.60 (4) Å3
Orthorhombic, PnmaZ = 4
a = 3.9797 (8) Å? radiation, λ = 0.6199 Å
b = 3.7353 (18) Å?, ? × ? × ? mm
Data collection top
2θmin = 0.009°, 2θmax = 34.283°, 2θstep = 0.018°
Refinement top
Rp = 0.0031940 data points
Rwp = 0.00512 parameters
Rexp = 0.0150 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
xyzUiso*/Ueq
Ni10.10.250.120.01*
Si10.6080.250.8770.01*
Geometric parameters (Å, º) top
Ni1—Ni1i2.2898 (8)Si1—Ni1xii2.2885 (4)
Ni1—Ni1ii2.2898 (8)Si1—Ni1xiii2.2324 (4)
Ni1—Ni1iii2.2969 (4)Si1—Ni1xiv2.3365 (8)
Ni1—Ni1iv2.2969 (4)Si1—Ni1xv2.3365 (8)
Ni1—Si1v2.2324 (4)Si1—Ni1ix2.1997 (8)
Ni1—Si1vi2.2885 (4)Si1—Ni1x2.1997 (8)
Ni1—Si1vii2.3365 (8)Si1—Ni1iv2.1933 (8)
Ni1—Si1viii2.3365 (8)Si1—Ni1xvi2.2198 (8)
Ni1—Si1ix2.1997 (8)Si1—Si1xvii2.3250 (8)
Ni1—Si1x2.1997 (8)Si1—Si1xviii2.3250 (8)
Ni1—Si1iii2.1933 (8)Si1—Si1xi2.2838 (4)
Ni1—Si1xi2.2198 (8)Si1—Si1xvi2.2838 (4)
Ni1i—Ni1—Ni1ii109.30 (3)Ni1xii—Si1—Ni1xiii123.35 (2)
Ni1i—Ni1—Ni1iii85.979 (12)Ni1xii—Si1—Ni1xiv85.091 (12)
Ni1i—Ni1—Ni1iv122.151 (13)Ni1xii—Si1—Ni1xv85.091 (12)
Ni1i—Ni1—Si1v58.195 (13)Ni1xii—Si1—Ni1ix117.638 (12)
Ni1i—Ni1—Si1vi95.186 (12)Ni1xii—Si1—Ni1x117.638 (12)
Ni1i—Ni1—Si1vii56.59 (3)Ni1xii—Si1—Ni1iv117.109 (10)
Ni1i—Ni1—Si1viii138.876 (16)Ni1xii—Si1—Ni1xvi61.238 (9)
Ni1i—Ni1—Si1ix59.60 (2)Ni1xii—Si1—Si1xvii56.948 (13)
Ni1i—Ni1—Si1x151.514 (13)Ni1xii—Si1—Si1xviii56.948 (13)
Ni1i—Ni1—Si1xvi62.780 (13)Ni1xii—Si1—Si1xix57.33 (2)
Ni1i—Ni1—Si1xix117.868 (13)Ni1xii—Si1—Si1xxi178.5502 (3)
Ni1ii—Ni1—Ni1iii85.979 (12)Ni1xiii—Si1—Ni1xiv122.947 (13)
Ni1ii—Ni1—Ni1iv122.151 (13)Ni1xiii—Si1—Ni1xv122.947 (13)
Ni1ii—Ni1—Si1v58.195 (13)Ni1xiii—Si1—Ni1ix62.209 (12)
Ni1ii—Ni1—Si1vi95.186 (12)Ni1xiii—Si1—Ni1x62.209 (12)
Ni1ii—Ni1—Si1vii138.876 (16)Ni1xiii—Si1—Ni1iv119.538 (10)
Ni1ii—Ni1—Si1viii56.59 (3)Ni1xiii—Si1—Ni1xvi62.116 (10)
Ni1ii—Ni1—Si1ix151.514 (13)Ni1xiii—Si1—Si1xvii95.741 (12)
Ni1ii—Ni1—Si1x59.60 (2)Ni1xiii—Si1—Si1xviii95.741 (12)
Ni1ii—Ni1—Si1xvi62.780 (13)Ni1xiii—Si1—Si1xix180.0
Ni1ii—Ni1—Si1xix117.868 (13)Ni1xiii—Si1—Si1xxi58.10 (2)
Ni1iii—Ni1—Ni1iv120.07 (2)Ni1xiv—Si1—Ni1xv106.13 (3)
Ni1xvi—Ni1—Si1v58.67 (2)Ni1xiv—Si1—Ni1ix60.75 (2)
Ni1xvi—Ni1—Si1vi177.9743 (4)Ni1xiv—Si1—Ni1x150.313 (13)
Ni1xvi—Ni1—Si1vii56.678 (13)Ni1xiv—Si1—Ni1iv60.630 (13)
Ni1xvi—Ni1—Si1viii56.678 (13)Ni1xiv—Si1—Ni1xvi118.700 (13)
Ni1xvi—Ni1—Si1ix117.043 (12)Ni1xiv—Si1—Si1xvii56.87 (3)
Ni1xvi—Ni1—Si1x117.043 (12)Ni1xiv—Si1—Si1xviii137.538 (16)
Ni1xvi—Ni1—Si1xvi120.798 (10)Ni1xiv—Si1—Si1xix56.847 (13)
Ni1xvi—Ni1—Si1xix60.856 (10)Ni1xiv—Si1—Si1xxi94.042 (12)
Ni1xx—Ni1—Si1v178.7406 (3)Ni1xv—Si1—Ni1ix150.313 (13)
Ni1xx—Ni1—Si1vi57.91 (2)Ni1xv—Si1—Ni1x60.75 (2)
Ni1xx—Ni1—Si1vii93.698 (12)Ni1xv—Si1—Ni1iv60.630 (13)
Ni1xx—Ni1—Si1viii93.698 (12)Ni1xv—Si1—Ni1xvi118.700 (13)
Ni1xx—Ni1—Si1ix62.569 (12)Ni1xv—Si1—Si1xvii137.538 (16)
Ni1xx—Ni1—Si1x62.569 (12)Ni1xv—Si1—Si1xviii56.87 (3)
Ni1xx—Ni1—Si1xvi119.134 (10)Ni1xv—Si1—Si1xix56.847 (13)
Ni1xx—Ni1—Si1xix59.212 (10)Ni1xv—Si1—Si1xxi94.042 (12)
Si1v—Ni1—Si1vi123.35 (2)Ni1ix—Si1—Ni1x116.22 (3)
Si1v—Ni1—Si1vii85.549 (12)Ni1ix—Si1—Ni1iv90.7842 (3)
Si1v—Ni1—Si1viii85.549 (12)Ni1ix—Si1—Ni1xvi90.0894 (3)
Si1v—Ni1—Si1ix117.791 (12)Ni1ix—Si1—Si1xvii60.69 (2)
Si1v—Ni1—Si1x117.791 (12)Ni1ix—Si1—Si1xviii150.993 (13)
Si1v—Ni1—Si1xvi62.126 (10)Ni1ix—Si1—Si1xix117.597 (12)
Si1v—Ni1—Si1xix119.528 (10)Ni1ix—Si1—Si1xxi62.784 (12)
Si1vi—Ni1—Si1vii122.711 (13)Ni1x—Si1—Ni1iv90.7842 (3)
Si1vi—Ni1—Si1viii122.711 (13)Ni1x—Si1—Ni1xvi90.0894 (3)
Si1vi—Ni1—Si1ix62.362 (12)Ni1x—Si1—Si1xvii150.993 (13)
Si1vi—Ni1—Si1x62.362 (12)Ni1x—Si1—Si1xviii60.69 (2)
Si1vi—Ni1—Si1xvi61.228 (9)Ni1x—Si1—Si1xix117.597 (12)
Si1vi—Ni1—Si1xix117.119 (10)Ni1x—Si1—Si1xxi62.784 (12)
Si1vii—Ni1—Si1viii106.13 (3)Ni1iv—Si1—Ni1xvi178.3464 (7)
Si1vii—Ni1—Si1ix60.37 (2)Ni1xx—Si1—Si1xvii117.482 (13)
Si1vii—Ni1—Si1x149.644 (13)Ni1xx—Si1—Si1xviii117.482 (13)
Si1vii—Ni1—Si1xvi119.370 (13)Ni1xx—Si1—Si1xix59.778 (10)
Si1vii—Ni1—Si1xix61.300 (13)Ni1xx—Si1—Si1xxi61.441 (10)
Si1viii—Ni1—Si1ix149.644 (13)Ni1xxi—Si1—Si1xvii61.826 (13)
Si1viii—Ni1—Si1x60.37 (2)Ni1xxi—Si1—Si1xviii61.826 (13)
Si1viii—Ni1—Si1xvi119.370 (13)Ni1xxi—Si1—Si1xix118.569 (10)
Si1viii—Ni1—Si1xix61.300 (13)Ni1xxi—Si1—Si1xxi120.212 (10)
Si1ix—Ni1—Si1x116.22 (3)Si1xvii—Si1—Si1xviii106.89 (3)
Si1ix—Ni1—Si1xvi89.9054 (3)Si1xvii—Si1—Si1xix84.663 (12)
Si1ix—Ni1—Si1xix89.2211 (3)Si1xvii—Si1—Si1xxi123.455 (13)
Si1x—Ni1—Si1xvi89.9054 (3)Si1xviii—Si1—Si1xix84.663 (12)
Si1x—Ni1—Si1xix89.2211 (3)Si1xviii—Si1—Si1xxi123.455 (13)
Si1xvi—Ni1—Si1xix178.3464 (7)Si1xix—Si1—Si1xxi121.22 (2)
Symmetry codes: (i) x, y, z; (ii) x, y+1, z; (iii) x1/2, y+1/2, z+1/2; (iv) x+1/2, y+1/2, z+1/2; (v) x1, y, z1; (vi) x, y, z1; (vii) x+1/2, y1/2, z1/2; (viii) x+1/2, y+1/2, z1/2; (ix) x+1, y, z+1; (x) x+1, y+1, z+1; (xi) x1/2, y+1/2, z+3/2; (xii) x, y, z+1; (xiii) x+1, y, z+1; (xiv) x+1/2, y1/2, 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 formulaReClNaNiSiNiSi
Mr186.2158.4486.7986.79
Crystal system, space groupHexagonal, P63/mmcCubic, Pm3mTetragonal, P4/mCubic, P213
Temperature (K)????
a, b, c (Å)2.59652 (5), 2.59652, 4.1517 (6)2.73757 (6), 2.73757, 2.737572.5788 (2), 2.57883, 2.5700 (12)4.0471 (4), 4.0471, 4.0471
α, β, γ (°)90, 90, 12090, 90, 9090, 90, 9090, 90, 90
V3)24.24 (1)20.52 (1)17.09 (1)66.29 (2)
Z2114
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 (°)2θmin = 0.009 2θmax = 34.283 2θstep = 0.0182θmin = 0.009 2θmax = 34.283 2θstep = 0.0182θmin = 0.009 2θmax = 34.283 2θstep = 0.0182θmin = 0.009 2θmax = 34.283 2θstep = 0.018
Refinement
R factors and goodness of fitRp = 0.003, Rwp = 0.005, Rexp = 0.015, R(F2) = 5.15363, χ2 = 0.109Rp = 0.003, Rwp = 0.005, Rexp = 0.015, R(F2) = 5.15363, χ2 = 0.109Rp = 0.003, Rwp = 0.005, Rexp = 0.015, R(F2) = 5.15363, χ2 = 0.109Rp = 0.003, Rwp = 0.005, Rexp = 0.015, R(F2) = 5.15363, χ2 = 0.109
No. of data points1940194019401940
No. of parameters12121212
(Δ/σ)max0.560.560.560.56


(OTLALS014_015_IGW_L2_phase_5)(OTLALS014_015_IGW_L2_phase_6)
Crystal data
Chemical formulaNiSiNiSi
Mr86.7986.79
Crystal system, space groupOrthorhombic, PbmaOrthorhombic, 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, 9090, 90, 90
V3)69.59 (2)65.60 (4)
Z44
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 (°)2θmin = 0.009 2θmax = 34.283 2θstep = 0.0182θmin = 0.009 2θmax = 34.283 2θstep = 0.018
Refinement
R factors and goodness of fitRp = 0.003, Rwp = 0.005, Rexp = 0.015, R(F2) = 5.15363, χ2 = 0.109Rp = 0.003, Rwp = 0.005, Rexp = 0.015, R(F2) = 5.15363, χ2 = 0.109
No. of data points19401940
No. of parameters1212
(Δ/σ)max0.560.56

Computer programs: GSAS.

 

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