Structure of the novel ternary hydrides Li₄Tt₂D (Tt = Si and Ge)

The crystal structures of newly discovered Li₄Ge₂D and Li₄Si₂D ternary phases were solved by direct methods using neutron powder diffraction data. Both structures can be described using a Cmmm orthorhombic cell with all hydrogen atoms occupying Li₆-octahedral interstices. The overall crystal structure and the geometry of these interstices are compared with those of other related phases, and the stabilization of this novel class of ternary hydrides is discussed.

Computing details

Figures

(LSD_phase_1)

Crystal data

D0.46Li2Si	c = 4.1754 (2) Å
Mr = 42.90	V = 187.11 (1) Å^3
Orthorhombic, Cmmm	Z = 4
a = 11.9099 (7) Å	? radiation, λ = 1.5403 Å
b = 3.76253 (16) Å	?, ? × ? × ? mm

Data collection

2θmin = 3.087°, 2θmax = 168.037°, 2θstep = 0.05°

Refinement

Least-squares matrix: full	3300 data points
Rp = 0.050	Profile function: CW Profile function number 4 with 18 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 371.653 #2(GV) = -179.677 #3(GW) = 143.971 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0177 #11(H/L) = 0.0282 #12(eta) = 0.9229 #13(S400 ) = 8.7E-03 #14(S040 ) = 1.1E-01 #15(S004 ) = 2.1E+00 #16(S220 ) = 7.8E-02 #17(S202 ) = 2.1E-01 #18(S022 ) = -4.3E-01 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) = 378.171 #2(GV) = -266.963 #3(GW) = 143.030 #4(LX) = 5.837 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.5841 #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 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 349.251 #2(V) = -172.368 #3(W) = 376.644 #4(asym) = 10.1992 #5(F1) = 0.000 #6(F2) = 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 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 0.051 #2(V) = -191.490 #3(W) = 270.601 #4(asym) = 8.5358 #5(F1) = 0.000 #6(F2) = 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 = 0.063	44 parameters
Rexp = 0.045	0 restraints
R(F^2) = 0.26021	(Δ/σ)max = 0.19
χ^2 = 1.988	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 409.832 2: -33.5735 3: 77.8232 4: -8.86018 5: 41.9854 6: -3.54596 7: 11.5529 8: -8.19360 9: -0.792614 10: -0.317810

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Si1	−0.6880 (3)	0.0	0.0	0.01295
Li1	−0.1693 (5)	0.0	0.5	0.01901
Li2	0.5	0.0	0.5	0.01901
D1	0.5	0.5	0.5	0.0205	0.927 (16)
Li3	0.0	0.0	0.0	0.01901

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Si1	0.015 (2)	0.0079 (19)	0.016 (2)	0.0	0.0	0.0
Li1	0.005 (3)	0.023 (3)	0.029 (4)	0.0	0.0	0.0
Li2	0.005 (3)	0.023 (3)	0.029 (4)	0.0	0.0	0.0
D1	0.027 (3)	0.017 (2)	0.017 (3)	0.0	0.0	0.0
Li3	0.005 (3)	0.023 (3)	0.029 (4)	0.0	0.0	0.0

Geometric parameters (Å, º)

Si1—Si1^i	3.7625 (2)	Li2—Li1^xxviii	2.758 (4)
Si1—Si1^ii	3.7625 (2)	Li2—Li2^i	3.7625 (2)
Si1—Si1^iii	2.391 (4)	Li2—Li2^ii	3.7625 (2)
Si1—Si1^iv	2.391 (4)	Li2—D1^i	1.8813 (1)
Si1—Li1^v	2.692 (4)	Li2—D1	1.8813 (1)
Si1—Li1^vi	2.692 (4)	Li2—Li3^xvi	2.8103 (1)
Si1—Li1^vii	2.8191 (6)	Li2—Li3^xvii	2.8103 (1)
Si1—Li1^viii	2.8191 (6)	Li2—Li3^xviii	2.8103 (1)
Si1—Li1^ix	2.8191 (6)	Li2—Li3^xix	2.8103 (1)
Si1—Li1^x	2.8191 (6)	D1—Si1^xxiii	3.593 (2)
Si1—Li2^xi	3.062 (3)	D1—Si1^xxiv	3.593 (2)
Si1—Li2^xii	3.062 (3)	D1—Si1^xxix	3.593 (2)
Si1—D1^xiii	3.593 (2)	D1—Si1^xxx	3.593 (2)
Si1—D1^xiv	3.593 (2)	D1—Si1^xxv	3.593 (2)
Si1—D1^xi	3.593 (2)	D1—Si1^xxvi	3.593 (2)
Si1—D1^xii	3.593 (2)	D1—Si1^xxxi	3.593 (2)
Si1—Li3^xii	3.716 (3)	D1—Si1^xxxii	3.593 (2)
Si1—Li3^viii	2.925 (3)	D1—Li1^xviii	2.016 (6)
Si1—Li3^x	2.925 (3)	D1—Li1^xxviii	2.016 (6)
Li1—Si1^vi	2.692 (4)	D1—Li2	1.8813 (1)
Li1—Si1^xv	2.692 (4)	D1—Li2^ii	1.8813 (1)
Li1—Si1^xvi	2.8191 (6)	D1—D1^i	3.7625 (2)
Li1—Si1^xvii	2.8191 (6)	D1—D1^ii	3.7625 (2)
Li1—Si1^xviii	2.8191 (6)	D1—Li3^xviii	2.0877 (1)
Li1—Si1^xix	2.8191 (6)	D1—Li3^xix	2.0877 (1)
Li1—Li1^i	3.7625 (2)	Li3—Si1^xxiii	3.716 (3)
Li1—Li1^ii	3.7625 (2)	Li3—Si1^vi	3.716 (3)
Li1—Li1^xx	2.690 (9)	Li3—Si1^xvi	2.925 (3)
Li1—Li1^xxi	2.690 (9)	Li3—Si1^xviii	2.925 (3)
Li1—Li2^xii	3.939 (6)	Li3—Si1^xx	2.925 (3)
Li1—Li2^viii	2.758 (4)	Li3—Si1^xxi	2.925 (3)
Li1—Li2^x	2.758 (4)	Li3—Li1^xxxiii	2.902 (4)
Li1—D1^viii	2.016 (6)	Li3—Li1	2.902 (4)
Li1—Li3	2.902 (4)	Li3—Li1^xxxiv	2.902 (4)
Li1—Li3^xxii	2.902 (4)	Li3—Li1^xxv	2.902 (4)
Li2—Si1^xxiii	3.062 (3)	Li3—Li2^vii	2.8103 (1)
Li2—Si1^xxiv	3.062 (3)	Li3—Li2^viii	2.8103 (1)
Li2—Si1^xxv	3.062 (3)	Li3—Li2^ix	2.8103 (1)
Li2—Si1^xxvi	3.062 (3)	Li3—Li2^x	2.8103 (1)
Li2—Li1^xxiii	3.939 (6)	Li3—D1^vii	2.0877 (1)
Li2—Li1^xxv	3.939 (6)	Li3—D1^viii	2.0877 (1)
Li2—Li1^xvi	2.758 (4)	Li3—Li3^i	3.7625 (2)
Li2—Li1^xviii	2.758 (4)	Li3—Li3^ii	3.7625 (2)
Li2—Li1^xxvii	2.758 (4)
Si1^iii—Si1—Si1^iv	103.8 (3)	Li1^xvi—Li2—Li1^xviii	86.04 (17)
Si1^iii—Si1—Li1^v	67.06 (10)	Li1^xvi—Li2—Li1^xxvii	93.96 (17)
Si1^iii—Si1—Li1^vi	67.06 (10)	Li1^xvi—Li2—Li1^xxviii	179.9557
Si1^iii—Si1—Li1^vii	61.57 (9)	Li1^xvi—Li2—D1^i	46.98 (8)
Si1^iii—Si1—Li1^viii	61.57 (9)	Li1^xvi—Li2—D1	133.02 (8)
Si1^iii—Si1—Li1^ix	125.02 (15)	Li1^xvi—Li2—Li3^xvi	62.83 (5)
Si1^iii—Si1—Li1^x	125.02 (15)	Li1^xvi—Li2—Li3^xvii	62.83 (5)
Si1^iv—Si1—Li1^v	67.06 (10)	Li1^xvi—Li2—Li3^xviii	117.17 (5)
Si1^iv—Si1—Li1^vi	67.06 (10)	Li1^xvi—Li2—Li3^xix	117.17 (5)
Si1^iv—Si1—Li1^vii	125.02 (15)	Li1^xviii—Li2—Li1^xxvii	180.0
Si1^iv—Si1—Li1^viii	125.02 (15)	Li1^xviii—Li2—Li1^xxviii	93.96 (17)
Si1^iv—Si1—Li1^ix	61.57 (9)	Li1^xviii—Li2—D1^i	133.02 (8)
Si1^iv—Si1—Li1^x	61.57 (9)	Li1^xviii—Li2—D1	46.98 (8)
Li1^v—Si1—Li1^vi	101.7 (2)	Li1^xviii—Li2—Li3^xvi	117.17 (5)
Li1^v—Si1—Li1^vii	58.38 (16)	Li1^xviii—Li2—Li3^xvii	117.17 (5)
Li1^v—Si1—Li1^viii	128.63 (10)	Li1^xviii—Li2—Li3^xviii	62.83 (5)
Li1^v—Si1—Li1^ix	58.38 (16)	Li1^xviii—Li2—Li3^xix	62.83 (5)
Li1^v—Si1—Li1^x	128.63 (10)	Li1^xxvii—Li2—Li1^xxviii	86.04 (17)
Li1^vi—Si1—Li1^vii	128.63 (10)	Li1^xxvii—Li2—D1^i	46.98 (8)
Li1^vi—Si1—Li1^viii	58.38 (16)	Li1^xxvii—Li2—D1	133.02 (8)
Li1^vi—Si1—Li1^ix	128.63 (10)	Li1^xxvii—Li2—Li3^xvi	62.83 (5)
Li1^vi—Si1—Li1^x	58.38 (16)	Li1^xxvii—Li2—Li3^xvii	62.83 (5)
Li1^vii—Si1—Li1^viii	95.56 (3)	Li1^xxvii—Li2—Li3^xviii	117.17 (5)
Li1^vii—Si1—Li1^ix	83.72 (2)	Li1^xxvii—Li2—Li3^xix	117.17 (5)
Li1^vii—Si1—Li1^x	170.9 (3)	Li1^xxviii—Li2—D1^i	133.02 (8)
Li1^viii—Si1—Li1^ix	170.9 (3)	Li1^xxviii—Li2—D1	46.98 (8)
Li1^viii—Si1—Li1^x	83.72 (2)	Li1^xxviii—Li2—Li3^xvi	117.17 (5)
Li1^ix—Si1—Li1^x	95.56 (3)	Li1^xxviii—Li2—Li3^xvii	117.17 (5)
Si1^vi—Li1—Si1^xv	101.7 (2)	Li1^xxviii—Li2—Li3^xviii	62.83 (5)
Si1^vi—Li1—Si1^xvi	51.37 (10)	Li1^xxviii—Li2—Li3^xix	62.83 (5)
Si1^vi—Li1—Si1^xvii	121.62 (16)	D1^i—Li2—D1	180.0
Si1^vi—Li1—Si1^xviii	51.37 (10)	D1^i—Li2—Li3^xvi	47.9777 (19)
Si1^vi—Li1—Si1^xix	121.62 (16)	D1^i—Li2—Li3^xvii	47.9777 (19)
Si1^vi—Li1—Li1^xx	63.18 (15)	D1^i—Li2—Li3^xviii	132.0222 (19)
Si1^vi—Li1—Li1^xxi	63.18 (15)	D1^i—Li2—Li3^xix	132.0222 (19)
Si1^vi—Li1—Li2^viii	117.49 (4)	D1—Li2—Li3^xvi	132.0222 (19)
Si1^vi—Li1—Li2^x	117.49 (4)	D1—Li2—Li3^xvii	132.0222 (19)
Si1^vi—Li1—D1^viii	129.15 (10)	D1—Li2—Li3^xviii	47.9777 (19)
Si1^vi—Li1—Li3	83.15 (6)	D1—Li2—Li3^xix	47.9777 (19)
Si1^vi—Li1—Li3^xxii	175.15 (18)	Li3^xvi—Li2—Li3^xvii	95.955 (4)
Si1^xv—Li1—Si1^xvi	121.62 (16)	Li3^xvi—Li2—Li3^xviii	84.045 (4)
Si1^xv—Li1—Si1^xvii	51.37 (10)	Li3^xvi—Li2—Li3^xix	179.972
Si1^xv—Li1—Si1^xviii	121.62 (16)	Li3^xvii—Li2—Li3^xviii	179.9657
Si1^xv—Li1—Si1^xix	51.37 (10)	Li3^xvii—Li2—Li3^xix	84.045 (4)
Si1^xv—Li1—Li1^xx	63.18 (15)	Li3^xviii—Li2—Li3^xix	95.955 (4)
Si1^xv—Li1—Li1^xxi	63.18 (15)	Li1^xviii—D1—Li1^xxviii	180.0
Si1^xv—Li1—Li2^viii	117.49 (4)	Li1^xviii—D1—Li2	90.0
Si1^xv—Li1—Li2^x	117.49 (4)	Li1^xviii—D1—Li2^ii	90.0
Si1^xv—Li1—D1^viii	129.15 (10)	Li1^xviii—D1—Li3^xviii	90.0
Si1^xv—Li1—Li3	175.15 (18)	Li1^xviii—D1—Li3^xix	90.0
Si1^xv—Li1—Li3^xxii	83.15 (6)	Li1^xxviii—D1—Li2	90.0
Si1^xvi—Li1—Si1^xvii	95.56 (3)	Li1^xxviii—D1—Li2^ii	90.0
Si1^xvi—Li1—Si1^xviii	83.72 (2)	Li1^xxviii—D1—Li3^xviii	90.0
Si1^xvi—Li1—Si1^xix	170.9 (3)	Li1^xxviii—D1—Li3^xix	90.0
Si1^xvi—Li1—Li1^xx	58.45 (6)	Li2—D1—Li2^ii	180.0
Si1^xvi—Li1—Li1^xxi	114.2 (2)	Li2—D1—Li3^xviii	90.0
Si1^xvi—Li1—Li2^viii	66.58 (8)	Li2—D1—Li3^xix	90.0
Si1^xvi—Li1—Li2^x	120.87 (16)	Li2^ii—D1—Li3^xviii	90.0
Si1^xvi—Li1—D1^viii	94.54 (15)	Li2^ii—D1—Li3^xix	90.0
Si1^xvi—Li1—Li3	61.46 (8)	Li3^xviii—D1—Li3^xix	180.0
Si1^xvi—Li1—Li3^xxii	125.99 (16)	Li1^xxxiii—Li3—Li1	92.00 (17)
Si1^xvii—Li1—Si1^xviii	170.9 (3)	Li1^xxxiii—Li3—Li1^xxxiv	88.00 (17)
Si1^xvii—Li1—Si1^xix	83.72 (2)	Li1^xxxiii—Li3—Li1^xxv	180.0
Si1^xvii—Li1—Li1^xx	58.45 (6)	Li1^xxxiii—Li3—Li2^vii	57.70 (5)
Si1^xvii—Li1—Li1^xxi	114.2 (2)	Li1^xxxiii—Li3—Li2^viii	122.30 (5)
Si1^xvii—Li1—Li2^viii	66.58 (8)	Li1^xxxiii—Li3—Li2^ix	57.70 (5)
Si1^xvii—Li1—Li2^x	120.87 (16)	Li1^xxxiii—Li3—Li2^x	122.30 (5)
Si1^xvii—Li1—D1^viii	94.54 (15)	Li1^xxxiii—Li3—D1^vii	44.00 (9)
Si1^xvii—Li1—Li3	125.99 (16)	Li1^xxxiii—Li3—D1^viii	136.00 (9)
Si1^xvii—Li1—Li3^xxii	61.46 (8)	Li1—Li3—Li1^xxxiv	179.9802
Si1^xviii—Li1—Si1^xix	95.56 (3)	Li1—Li3—Li1^xxv	88.00 (17)
Si1^xviii—Li1—Li1^xx	114.2 (2)	Li1—Li3—Li2^vii	122.30 (5)
Si1^xviii—Li1—Li1^xxi	58.45 (6)	Li1—Li3—Li2^viii	57.70 (5)
Si1^xviii—Li1—Li2^viii	120.87 (16)	Li1—Li3—Li2^ix	122.30 (5)
Si1^xviii—Li1—Li2^x	66.58 (8)	Li1—Li3—Li2^x	57.70 (5)
Si1^xviii—Li1—D1^viii	94.54 (15)	Li1—Li3—D1^vii	136.00 (9)
Si1^xviii—Li1—Li3	61.46 (8)	Li1—Li3—D1^viii	44.00 (9)
Si1^xviii—Li1—Li3^xxii	125.99 (16)	Li1^xxxiv—Li3—Li1^xxv	92.00 (17)
Si1^xix—Li1—Li1^xx	114.2 (2)	Li1^xxxiv—Li3—Li2^vii	57.70 (5)
Si1^xix—Li1—Li1^xxi	58.45 (6)	Li1^xxxiv—Li3—Li2^viii	122.30 (5)
Si1^xix—Li1—Li2^viii	120.87 (16)	Li1^xxxiv—Li3—Li2^ix	57.70 (5)
Si1^xix—Li1—Li2^x	66.58 (8)	Li1^xxxiv—Li3—Li2^x	122.30 (5)
Si1^xix—Li1—D1^viii	94.54 (15)	Li1^xxxiv—Li3—D1^vii	44.00 (9)
Si1^xix—Li1—Li3	125.99 (16)	Li1^xxxiv—Li3—D1^viii	136.00 (9)
Si1^xix—Li1—Li3^xxii	61.46 (8)	Li1^xxv—Li3—Li2^vii	122.30 (5)
Li1^xx—Li1—Li1^xxi	88.8 (4)	Li1^xxv—Li3—Li2^viii	57.70 (5)
Li1^xx—Li1—Li2^viii	92.61 (9)	Li1^xxv—Li3—Li2^ix	122.30 (5)
Li1^xx—Li1—Li2^x	178.6 (3)	Li1^xxv—Li3—Li2^x	57.70 (5)
Li1^xx—Li1—D1^viii	135.62 (18)	Li1^xxv—Li3—D1^vii	136.00 (9)
Li1^xx—Li1—Li3	119.77 (5)	Li1^xxv—Li3—D1^viii	44.00 (9)
Li1^xx—Li1—Li3^xxii	119.77 (5)	Li2^vii—Li3—Li2^viii	95.955 (4)
Li1^xxi—Li1—Li2^viii	178.6 (3)	Li2^vii—Li3—Li2^ix	84.045 (4)
Li1^xxi—Li1—Li2^x	92.61 (9)	Li2^vii—Li3—Li2^x	179.972
Li1^xxi—Li1—D1^viii	135.62 (18)	Li2^vii—Li3—D1^vii	42.0223 (19)
Li1^xxi—Li1—Li3	119.77 (5)	Li2^vii—Li3—D1^viii	137.9777 (19)
Li1^xxi—Li1—Li3^xxii	119.77 (5)	Li2^viii—Li3—Li2^ix	179.9657
Li2^viii—Li1—Li2^x	86.04 (17)	Li2^viii—Li3—Li2^x	84.045 (4)
Li2^viii—Li1—D1^viii	43.02 (8)	Li2^viii—Li3—D1^vii	137.9777 (19)
Li2^viii—Li1—Li3	59.48 (10)	Li2^viii—Li3—D1^viii	42.0223 (19)
Li2^viii—Li1—Li3^xxii	59.48 (10)	Li2^ix—Li3—Li2^x	95.955 (4)
Li2^x—Li1—D1^viii	43.02 (8)	Li2^ix—Li3—D1^vii	42.0223 (19)
Li2^x—Li1—Li3	59.48 (10)	Li2^ix—Li3—D1^viii	137.9777 (19)
Li2^x—Li1—Li3^xxii	59.48 (10)	Li2^x—Li3—D1^vii	137.9777 (19)
D1^viii—Li1—Li3	46.00 (9)	Li2^x—Li3—D1^viii	42.0223 (19)
D1^viii—Li1—Li3^xxii	46.00 (9)	D1^vii—Li3—D1^viii	180.0
Li3—Li1—Li3^xxii	92.00 (17)

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

(LSD_phase_2)

Crystal data

Si	V = 159.85 (1) Å^3
Mr = 28.09	Z = 8
Cubic, Fd3m	? radiation, λ = 1.5403 Å
a = 5.42712 (9) Å	?, ? × ? × ? mm

Data collection

2θmin = 3.087°, 2θmax = 168.037°, 2θstep = 0.05°

Refinement

Least-squares matrix: full	3300 data points
Rp = 0.050	Profile function: CW Profile function number 4 with 18 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 371.653 #2(GV) = -179.677 #3(GW) = 143.971 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0177 #11(H/L) = 0.0282 #12(eta) = 0.9229 #13(S400 ) = 8.7E-03 #14(S040 ) = 1.1E-01 #15(S004 ) = 2.1E+00 #16(S220 ) = 7.8E-02 #17(S202 ) = 2.1E-01 #18(S022 ) = -4.3E-01 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) = 378.171 #2(GV) = -266.963 #3(GW) = 143.030 #4(LX) = 5.837 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.5841 #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 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 349.251 #2(V) = -172.368 #3(W) = 376.644 #4(asym) = 10.1992 #5(F1) = 0.000 #6(F2) = 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 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 0.051 #2(V) = -191.490 #3(W) = 270.601 #4(asym) = 8.5358 #5(F1) = 0.000 #6(F2) = 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 = 0.063	44 parameters
Rexp = 0.045	0 restraints
R(F^2) = 0.26021	(Δ/σ)max = 0.19
χ^2 = 1.988	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 409.832 2: -33.5735 3: 77.8232 4: -8.86018 5: 41.9854 6: -3.54596 7: 11.5529 8: -8.19360 9: -0.792614 10: -0.317810

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

	x	y	z	Uiso*/Ueq
Si	0.125	0.125	0.125	0.0072 (4)*

Geometric parameters (Å, º)

Si—Si^i	2.3500 (1)	Si—Si^iii	2.3500 (1)
Si—Si^ii	2.3500 (1)	Si—Si^iv	2.3500 (1)
Si^i—Si—Si^ii	109.4712 (6)	Si^ii—Si—Si^iii	109.4712 (12)
Si^i—Si—Si^iii	109.4712 (6)	Si^ii—Si—Si^iv	109.4712 (6)
Si^i—Si—Si^iv	109.4712 (12)	Si^iii—Si—Si^iv	109.4712 (6)

Symmetry codes: (i) x+1/4, y+1/4, −z; (ii) −z, x+1/4, y+1/4; (iii) y+1/4, −z, x+1/4; (iv) −x, −y, −z.

(LSD_phase_3)

Crystal data

DLi	V = 67.59 (5) Å^3
Mr = 8.95	Z = 4
Cubic, Fm3m	? radiation, λ = 1.5403 Å
a = 4.0735 (10) Å	?, ? × ? × ? mm

Data collection

2θmin = 3.087°, 2θmax = 168.037°, 2θstep = 0.05°

Refinement

Least-squares matrix: full	3300 data points
Rp = 0.050	Profile function: CW Profile function number 4 with 18 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 371.653 #2(GV) = -179.677 #3(GW) = 143.971 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0177 #11(H/L) = 0.0282 #12(eta) = 0.9229 #13(S400 ) = 8.7E-03 #14(S040 ) = 1.1E-01 #15(S004 ) = 2.1E+00 #16(S220 ) = 7.8E-02 #17(S202 ) = 2.1E-01 #18(S022 ) = -4.3E-01 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) = 378.171 #2(GV) = -266.963 #3(GW) = 143.030 #4(LX) = 5.837 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.5841 #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 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 349.251 #2(V) = -172.368 #3(W) = 376.644 #4(asym) = 10.1992 #5(F1) = 0.000 #6(F2) = 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 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 0.051 #2(V) = -191.490 #3(W) = 270.601 #4(asym) = 8.5358 #5(F1) = 0.000 #6(F2) = 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 = 0.063	44 parameters
Rexp = 0.045	0 restraints
R(F^2) = 0.26021	(Δ/σ)max = 0.19
χ^2 = 1.988	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 409.832 2: -33.5735 3: 77.8232 4: -8.86018 5: 41.9854 6: -3.54596 7: 11.5529 8: -8.19360 9: -0.792614 10: -0.317810

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

	x	y	z	Uiso*/Ueq
Li	0.0	0.0	0.0	0.01004*
D	0.5	0.5	0.5	0.2827*

Geometric parameters (Å, º)

Li—Li^i	2.8804 (5)	Li—D^xiii	2.0367 (5)
Li—Li^ii	2.8804 (5)	Li—D^i	2.0367 (5)
Li—Li^iii	2.8804 (5)	Li—D^xiv	2.0367 (5)
Li—Li^iv	2.8804 (5)	Li—D^v	2.0367 (5)
Li—Li^v	2.8804 (5)	Li—D^xv	2.0367 (5)
Li—Li^vi	2.8804 (5)	Li—D^ix	2.0367 (5)
Li—Li^vii	2.8804 (5)	D—Li^iv	2.0367 (5)
Li—Li^viii	2.8804 (5)	D—Li^xvi	2.0367 (5)
Li—Li^ix	2.8804 (7)	D—Li^viii	2.0367 (5)
Li—Li^x	2.8804 (7)	D—Li^xvii	2.0367 (5)
Li—Li^xi	2.8804 (7)	D—Li^xii	2.0367 (5)
Li—Li^xii	2.8804 (7)	D—Li^xviii	2.0367 (5)
Li^i—Li—Li^ii	90.00 (2)	Li^vi—Li—D^v	90.0
Li^i—Li—Li^iii	90.00 (2)	Li^vi—Li—D^xv	135.000 (10)
Li^i—Li—Li^iv	180.0	Li^vi—Li—D^ix	45.000 (10)
Li^i—Li—Li^v	60.000 (12)	Li^vii—Li—Li^viii	90.00 (2)
Li^i—Li—Li^vi	120.000 (12)	Li^vii—Li—Li^ix	120.000 (6)
Li^i—Li—Li^vii	60.000 (12)	Li^vii—Li—Li^x	120.000 (6)
Li^i—Li—Li^viii	120.000 (12)	Li^vii—Li—Li^xi	60.000 (6)
Li^i—Li—Li^ix	60.000 (6)	Li^vii—Li—Li^xii	60.000 (6)
Li^i—Li—Li^x	120.000 (6)	Li^vii—Li—D^xiii	135.000 (10)
Li^i—Li—Li^xi	60.000 (6)	Li^vii—Li—D^i	45.000 (10)
Li^i—Li—Li^xii	120.000 (6)	Li^vii—Li—D^xiv	90.0
Li^i—Li—D^xiii	90.0	Li^vii—Li—D^v	90.0
Li^i—Li—D^i	90.0	Li^vii—Li—D^xv	45.000 (10)
Li^i—Li—D^xiv	45.000 (10)	Li^vii—Li—D^ix	135.000 (10)
Li^i—Li—D^v	135.000 (10)	Li^viii—Li—Li^ix	120.000 (6)
Li^i—Li—D^xv	45.000 (10)	Li^viii—Li—Li^x	120.000 (6)
Li^i—Li—D^ix	135.000 (10)	Li^viii—Li—Li^xi	60.000 (6)
Li^ii—Li—Li^iii	180.0	Li^viii—Li—Li^xii	60.000 (6)
Li^ii—Li—Li^iv	90.00 (2)	Li^viii—Li—D^xiii	135.000 (10)
Li^ii—Li—Li^v	120.000 (12)	Li^viii—Li—D^i	45.000 (10)
Li^ii—Li—Li^vi	60.000 (12)	Li^viii—Li—D^xiv	90.0
Li^ii—Li—Li^vii	120.000 (12)	Li^viii—Li—D^v	90.0
Li^ii—Li—Li^viii	60.000 (12)	Li^viii—Li—D^xv	135.000 (10)
Li^ii—Li—Li^ix	60.000 (6)	Li^viii—Li—D^ix	45.000 (10)
Li^ii—Li—Li^x	120.000 (6)	Li^ix—Li—Li^x	90.0
Li^ii—Li—Li^xi	60.000 (6)	Li^ix—Li—Li^xi	90.0
Li^ii—Li—Li^xii	120.000 (6)	Li^ix—Li—Li^xii	180.0
Li^ii—Li—D^xiii	90.0	Li^ix—Li—D^xiii	45.0
Li^ii—Li—D^i	90.0	Li^ix—Li—D^i	135.0
Li^ii—Li—D^xiv	45.000 (10)	Li^ix—Li—D^xiv	45.0
Li^ii—Li—D^v	135.000 (10)	Li^ix—Li—D^v	135.0
Li^ii—Li—D^xv	135.000 (10)	Li^ix—Li—D^xv	90.0
Li^ii—Li—D^ix	45.000 (10)	Li^ix—Li—D^ix	90.0
Li^iii—Li—Li^iv	90.00 (2)	Li^x—Li—Li^xi	180.0
Li^iii—Li—Li^v	60.000 (12)	Li^x—Li—Li^xii	90.0
Li^iii—Li—Li^vi	120.000 (12)	Li^x—Li—D^xiii	45.0
Li^iii—Li—Li^vii	60.000 (12)	Li^x—Li—D^i	135.0
Li^iii—Li—Li^viii	120.000 (12)	Li^x—Li—D^xiv	135.0
Li^iii—Li—Li^ix	120.000 (6)	Li^x—Li—D^v	45.0
Li^iii—Li—Li^x	60.000 (6)	Li^x—Li—D^xv	90.0
Li^iii—Li—Li^xi	120.000 (6)	Li^x—Li—D^ix	90.0
Li^iii—Li—Li^xii	60.000 (6)	Li^xi—Li—Li^xii	90.0
Li^iii—Li—D^xiii	90.0	Li^xi—Li—D^xiii	135.0
Li^iii—Li—D^i	90.0	Li^xi—Li—D^i	45.0
Li^iii—Li—D^xiv	135.000 (10)	Li^xi—Li—D^xiv	45.0
Li^iii—Li—D^v	45.000 (10)	Li^xi—Li—D^v	135.0
Li^iii—Li—D^xv	45.000 (10)	Li^xi—Li—D^xv	90.0
Li^iii—Li—D^ix	135.000 (10)	Li^xi—Li—D^ix	90.0
Li^iv—Li—Li^v	120.000 (12)	Li^xii—Li—D^xiii	135.0
Li^iv—Li—Li^vi	60.000 (12)	Li^xii—Li—D^i	45.0
Li^iv—Li—Li^vii	120.000 (12)	Li^xii—Li—D^xiv	135.0
Li^iv—Li—Li^viii	60.000 (12)	Li^xii—Li—D^v	45.0
Li^iv—Li—Li^ix	120.000 (6)	Li^xii—Li—D^xv	90.0
Li^iv—Li—Li^x	60.000 (6)	Li^xii—Li—D^ix	90.0
Li^iv—Li—Li^xi	120.000 (6)	D^xiii—Li—D^i	180.0
Li^iv—Li—Li^xii	60.000 (6)	D^xiii—Li—D^xiv	90.0
Li^iv—Li—D^xiii	90.0	D^xiii—Li—D^v	90.0
Li^iv—Li—D^i	90.0	D^xiii—Li—D^xv	90.0
Li^iv—Li—D^xiv	135.000 (10)	D^xiii—Li—D^ix	90.0
Li^iv—Li—D^v	45.000 (10)	D^i—Li—D^xiv	90.0
Li^iv—Li—D^xv	135.000 (10)	D^i—Li—D^v	90.0
Li^iv—Li—D^ix	45.000 (10)	D^i—Li—D^xv	90.0
Li^v—Li—Li^vi	90.00 (2)	D^i—Li—D^ix	90.0
Li^v—Li—Li^vii	90.00 (2)	D^xiv—Li—D^v	180.0
Li^v—Li—Li^viii	180.0	D^xiv—Li—D^xv	90.0
Li^v—Li—Li^ix	60.000 (6)	D^xiv—Li—D^ix	90.0
Li^v—Li—Li^x	60.000 (6)	D^v—Li—D^xv	90.0
Li^v—Li—Li^xi	120.000 (6)	D^v—Li—D^ix	90.0
Li^v—Li—Li^xii	120.000 (6)	D^xv—Li—D^ix	180.0
Li^v—Li—D^xiii	45.000 (10)	Li^iv—D—Li^xvi	180.0
Li^v—Li—D^i	135.000 (10)	Li^iv—D—Li^viii	90.0
Li^v—Li—D^xiv	90.0	Li^iv—D—Li^xvii	90.0
Li^v—Li—D^v	90.0	Li^iv—D—Li^xii	90.0
Li^v—Li—D^xv	45.000 (10)	Li^iv—D—Li^xviii	90.0
Li^v—Li—D^ix	135.000 (10)	Li^xvi—D—Li^viii	90.0
Li^vi—Li—Li^vii	180.0	Li^xvi—D—Li^xvii	90.0
Li^vi—Li—Li^viii	90.00 (2)	Li^xvi—D—Li^xii	90.0
Li^vi—Li—Li^ix	60.000 (6)	Li^xvi—D—Li^xviii	90.0
Li^vi—Li—Li^x	60.000 (6)	Li^viii—D—Li^xvii	180.0
Li^vi—Li—Li^xi	120.000 (6)	Li^viii—D—Li^xii	90.0
Li^vi—Li—Li^xii	120.000 (6)	Li^viii—D—Li^xviii	90.0
Li^vi—Li—D^xiii	45.000 (10)	Li^xvii—D—Li^xii	90.0
Li^vi—Li—D^i	135.000 (10)	Li^xvii—D—Li^xviii	90.0
Li^vi—Li—D^xiv	90.0	Li^xii—D—Li^xviii	180.0

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

(LSD_phase_4)

Crystal data

Li12Si7	c = 14.31890 (7) Å
Mr = 279.89	V = 2433.90 (3) Å^3
Orthorhombic, Pnma	Z = 8
a = 8.59576 (4) Å	? radiation, λ = 1.5403 Å
b = 19.77464 (11) Å	?, ? × ? × ? mm

Data collection

2θmin = 3.087°, 2θmax = 168.037°, 2θstep = 0.05°

Refinement

Least-squares matrix: full	3300 data points
Rp = 0.050	Profile function: CW Profile function number 4 with 18 terms Pseudovoigt profile coefficients as parameterized in P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83. Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994). J. Appl. Cryst.,27,892-900. Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289. #1(GU) = 371.653 #2(GV) = -179.677 #3(GW) = 143.971 #4(GP) = 0.000 #5(LX) = 0.000 #6(ptec) = 0.00 #7(trns) = 0.00 #8(shft) = 0.0000 #9(sfec) = 0.00 #10(S/L) = 0.0177 #11(H/L) = 0.0282 #12(eta) = 0.9229 #13(S400 ) = 8.7E-03 #14(S040 ) = 1.1E-01 #15(S004 ) = 2.1E+00 #16(S220 ) = 7.8E-02 #17(S202 ) = 2.1E-01 #18(S022 ) = -4.3E-01 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) = 378.171 #2(GV) = -266.963 #3(GW) = 143.030 #4(LX) = 5.837 #5(LY) = 0.000 #6(trns) = 0.000 #7(asym) = 0.5841 #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 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 349.251 #2(V) = -172.368 #3(W) = 376.644 #4(asym) = 10.1992 #5(F1) = 0.000 #6(F2) = 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 1 with 6 terms Profile coefficients for Simpson's rule integration of Gaussian function C.J. Howard (1982). J. Appl. Cryst.,15,615-620. Cooper & Sayer, J. Appl. Cryst., 8, 615-618 (1975). Thomas, J. Appl. Cryst., 10, 12-13(1977). #1(U) = 0.051 #2(V) = -191.490 #3(W) = 270.601 #4(asym) = 8.5358 #5(F1) = 0.000 #6(F2) = 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 = 0.063	44 parameters
Rexp = 0.045	0 restraints
R(F^2) = 0.26021	(Δ/σ)max = 0.19
χ^2 = 1.988	Background function: GSAS Background function number 1 with 10 terms. Shifted Chebyshev function of 1st kind 1: 409.832 2: -33.5735 3: 77.8232 4: -8.86018 5: 41.9854 6: -3.54596 7: 11.5529 8: -8.19360 9: -0.792614 10: -0.317810

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

	x	y	z	Uiso*/Ueq
Li1	0.34	0.25	0.167	0.0535*
Li2	0.3851	0.25	0.3684	0.0285*
Si1	0.3683	0.25	0.56946	0.0148*
Si2	0.3725	0.25	0.73428	0.0131*
Si3	0.1265	0.25	0.48891	0.0131*
Si4	0.6139	0.25	0.49135	0.0123*
Li3	0.1213	0.1652	0.3414	0.0275*
Li4	0.6286	0.9723	0.0652	0.0243*
Li5	0.3712	0.1132	0.7365	0.0242*
Li6	0.632	0.9945	0.4335	0.0225*
Li7	0.6255	0.1465	0.3606	0.025*
Li8	0.1279	0.0314	0.2557	0.0245*
Li9	0.863	0.3275	0.5231	0.047*
Li10	0.1379	0.3108	0.8383	0.0312*
Li11	0.3894	0.8126	0.1584	0.0269*
Li12	0.1614	0.1126	0.5068	0.0303*
Li13	0.5096	0.1253	0.5275	0.0374*
Si5	0.87491	0.36853	0.24849	0.0123*
Si6	0.88939	0.43586	0.38484	0.0132*
Si7	0.88097	0.55033	0.333	0.0128*
Si8	0.87928	0.55246	0.16873	0.0128*
Si9	0.86944	0.43935	0.11499	0.0122*

Geometric parameters (Å, º)

Li1—Li2	2.9098 (1)	Li8—Li3	2.9171 (1)
Li1—Si4^i	2.9864 (1)	Li8—Li4^xxviii	2.8183 (1)
Li1—Li3^ii	2.9450 (1)	Li8—Li5^xxix	2.8726 (1)
Li1—Li3^iii	2.9450 (1)	Li8—Li6^xxviii	2.8059 (1)
Li1—Li7^i	2.7829 (1)	Li8—Li7^iv	2.8203 (1)
Li1—Li7^iv	2.7829 (1)	Li8—Si5^xiii	2.9420 (1)
Li1—Li9^i	3.1300 (1)	Li8—Si5^i	2.9030 (1)
Li1—Li9^iv	3.1300 (1)	Li8—Si6^xiii	2.8358 (1)
Li1—Si5^i	2.6548 (1)	Li8—Si6^i	3.0856 (1)
Li1—Si5^iv	2.6548 (1)	Li8—Si7^xiii	2.8883 (1)
Li2—Li1	2.9098 (1)	Li8—Si7^i	2.9929 (1)
Li2—Si1	2.8826 (1)	Li8—Si8^xiii	2.9779 (1)
Li2—Si3	2.8140 (1)	Li8—Si8^i	2.9309 (1)
Li2—Si4	2.6396 (1)	Li8—Si9^xiii	3.0545 (1)
Li2—Li3	2.8466 (1)	Li8—Si9^i	2.8414 (1)
Li2—Li3^v	2.8466 (1)	Li9—Li1^ii	3.1300 (1)
Li2—Li7	2.9106 (1)	Li9—Si3^xxx	2.7782 (1)
Li2—Li7^v	2.9106 (1)	Li9—Si4	2.6721 (1)
Li2—Si5^i	2.8815 (1)	Li9—Li3^xxxi	3.4234 (1)
Li2—Si5^iv	2.8815 (1)	Li9—Li4^xxii	2.9270 (1)
Si1—Li2	2.8826 (1)	Li9—Li7^v	3.1379 (1)
Si1—Si2	2.3603 (1)	Li9—Li9^v	3.0651 (1)
Si1—Si3	2.3770 (1)	Li9—Li10^vii	2.7913 (1)
Si1—Si4	2.3891 (1)	Li9—Li11^xxii	2.8931 (1)
Si1—Li10^vi	2.9258 (1)	Li9—Li12^xxxi	2.8349 (1)
Si1—Li10^vii	2.9258 (1)	Li9—Li13^v	3.1785 (1)
Si1—Li11^viii	2.8392 (1)	Li9—Si6	2.9261 (1)
Si1—Li11^ix	2.8392 (1)	Li10—Si1^xxxii	2.9258 (1)
Si1—Li13	2.8137 (1)	Li10—Si2	2.7804 (1)
Si1—Li13^v	2.8137 (1)	Li10—Si2^xxxii	2.7803 (1)
Si2—Si1	2.3603 (1)	Li10—Si4^xxxii	2.7273 (1)
Si2—Li5	2.7054 (1)	Li10—Li5^v	2.8991 (1)
Si2—Li5^v	2.7054 (1)	Li10—Li5^xxxii	2.9430 (1)
Si2—Li10	2.7804 (1)	Li10—Li9^xxxiii	2.7913 (1)
Si2—Li10^v	2.7804 (1)	Li10—Li10^v	2.4046 (1)
Si2—Li10^vi	2.7803 (1)	Li10—Li11^viii	2.5869 (1)
Si2—Li10^vii	2.7803 (1)	Li10—Li13^xxxii	2.5506 (1)
Si2—Li11^viii	2.7894 (1)	Li10—Si8^x	2.7099 (1)
Si2—Li11^ix	2.7894 (1)	Li11—Si1^xxxiv	2.8392 (1)
Si2—Li11^x	2.8430 (1)	Li11—Si2^xxxiv	2.7894 (1)
Si2—Li11^xi	2.8430 (1)	Li11—Si2^x	2.8430 (1)
Si3—Li2	2.8140 (1)	Li11—Si3^xxxiv	2.7278 (1)
Si3—Si1	2.3770 (1)	Li11—Li5^xviii	2.9020 (1)
Si3—Li3	2.6973 (1)	Li11—Li5^x	2.9415 (1)
Si3—Li3^v	2.6973 (1)	Li11—Li9^xvii	2.8931 (1)
Si3—Li9^xii	2.7782 (1)	Li11—Li10^xxxiv	2.5869 (1)
Si3—Li9^xiii	2.7782 (1)	Li11—Li11^xx	2.4758 (1)
Si3—Li11^viii	2.7278 (1)	Li11—Li12^xviii	2.6628 (1)
Si3—Li11^ix	2.7278 (1)	Li11—Si7^xix	2.7143 (1)
Si3—Li12	2.7455 (1)	Li12—Si3	2.7455 (1)
Si3—Li12^v	2.7455 (1)	Li12—Li3	2.6096 (1)
Si4—Li1^ii	2.9864 (1)	Li12—Li4^ix	3.1196 (1)
Si4—Li2	2.6396 (1)	Li12—Li4^xxviii	2.9731 (1)
Si4—Si1	2.3891 (1)	Li12—Li6^x	2.8931 (1)
Si4—Li7	2.7756 (1)	Li12—Li9^xiii	2.8349 (1)
Si4—Li7^v	2.7756 (1)	Li12—Li11^ix	2.6628 (1)
Si4—Li9	2.6721 (1)	Li12—Li13	3.0182 (1)
Si4—Li9^v	2.6721 (1)	Li12—Si6^xiii	3.0716 (1)
Si4—Li10^vi	2.7273 (1)	Li12—Si7^xi	2.6289 (1)
Si4—Li10^vii	2.7273 (1)	Li12—Si9^i	2.7008 (1)
Si4—Li13	2.6744 (1)	Li13—Si1	2.8137 (1)
Si4—Li13^v	2.6744 (1)	Li13—Si4	2.6744 (1)
Li3—Li1^i	2.9450 (1)	Li13—Li5	3.2293 (1)
Li3—Li2	2.8466 (1)	Li13—Li6^xxvii	3.0998 (1)
Li3—Si3	2.6973 (1)	Li13—Li6^x	2.7213 (1)
Li3—Li3^v	3.3538 (1)	Li13—Li7	2.6229 (1)
Li3—Li7^iv	2.9162 (1)	Li13—Li9^v	3.1785 (1)
Li3—Li8	2.9171 (1)	Li13—Li10^vi	2.5506 (1)
Li3—Li9^xiii	3.4234 (1)	Li13—Li12	3.0182 (1)
Li3—Li12	2.6096 (1)	Li13—Si8^xxii	2.6602 (1)
Li3—Si5^xiii	2.5885 (1)	Li13—Si9^i	2.6923 (1)
Li3—Si5^i	2.6180 (1)	Si5—Li1^ii	2.6548 (1)
Li3—Si6^xiii	2.8904 (1)	Si5—Li2^ii	2.8815 (1)
Li3—Si9^i	3.0354 (1)	Si5—Li3^xxxi	2.5885 (1)
Li4—Li4^xiv	3.0942 (1)	Si5—Li3^ii	2.6180 (1)
Li4—Li5^x	3.3047 (1)	Si5—Li7^v	2.6947 (1)
Li4—Li6^xv	2.8674 (1)	Si5—Li7^ii	2.6773 (1)
Li4—Li8^xvi	2.8183 (1)	Si5—Li8^xxxi	2.9420 (1)
Li4—Li9^xvii	2.9270 (1)	Si5—Li8^ii	2.9030 (1)
Li4—Li12^xviii	3.1196 (1)	Si5—Si6	2.3664 (1)
Li4—Li12^xvi	2.9731 (1)	Si5—Si9	2.3701 (1)
Li4—Si6^xvii	2.6857 (1)	Si6—Li3^xxxi	2.8904 (1)
Li4—Si6^xix	2.8351 (1)	Si6—Li4^xxii	2.6857 (1)
Li4—Si7^xix	2.6184 (1)	Si6—Li4^xxxv	2.8351 (1)
Li4—Si8^xx	2.6609 (1)	Si6—Li6^xx	2.6976 (1)
Li4—Si9^xx	2.8011 (1)	Si6—Li7^v	2.8139 (1)
Li5—Si2	2.7054 (1)	Si6—Li8^xxxi	2.8358 (1)
Li5—Li4^x	3.3047 (1)	Si6—Li8^ii	3.0856 (1)
Li5—Li6^x	3.2345 (1)	Si6—Li9	2.9261 (1)
Li5—Li8^xxi	2.8726 (1)	Si6—Li12^xxxi	3.0716 (1)
Li5—Li10^v	2.8991 (1)	Si6—Si5	2.3664 (1)
Li5—Li10^vi	2.9430 (1)	Si6—Si7	2.3833 (1)
Li5—Li11^ix	2.9020 (1)	Si7—Li4^xxxv	2.6184 (1)
Li5—Li11^x	2.9415 (1)	Si7—Li5^xvii	2.8272 (1)
Li5—Li13	3.2293 (1)	Si7—Li5^xxxvi	2.6897 (1)
Li5—Si7^xxii	2.8272 (1)	Si7—Li6^xx	2.7270 (1)
Li5—Si7^xi	2.6897 (1)	Si7—Li8^xxxi	2.8883 (1)
Li5—Si8^xxii	2.6428 (1)	Si7—Li8^ii	2.9929 (1)
Li5—Si8^xi	2.8142 (1)	Si7—Li11^xxxv	2.7143 (1)
Li6—Li4^xxiii	2.8674 (1)	Si7—Li12^xxxvi	2.6289 (1)
Li6—Li5^x	3.2345 (1)	Si7—Si6	2.3833 (1)
Li6—Li6^xxiv	2.9705 (1)	Si7—Si8	2.3526 (1)
Li6—Li7^xxv	3.1823 (1)	Si8—Li4^xx	2.6609 (1)
Li6—Li8^xvi	2.8059 (1)	Si8—Li5^xvii	2.6428 (1)
Li6—Li12^x	2.8931 (1)	Si8—Li5^xxxvi	2.8142 (1)
Li6—Li13^xxv	3.0998 (1)	Si8—Li6^xxxv	2.7792 (1)
Li6—Li13^x	2.7213 (1)	Si8—Li8^xxxi	2.9779 (1)
Li6—Si6^xx	2.6976 (1)	Si8—Li8^ii	2.9309 (1)
Li6—Si7^xx	2.7270 (1)	Si8—Li10^x	2.7099 (1)
Li6—Si8^xix	2.7792 (1)	Si8—Li13^xvii	2.6602 (1)
Li6—Si9^xxvi	2.8183 (1)	Si8—Si7	2.3526 (1)
Li6—Si9^xix	2.6994 (1)	Si8—Si9	2.3669 (1)
Li7—Li1^ii	2.7829 (1)	Si9—Li3^ii	3.0354 (1)
Li7—Li2	2.9106 (1)	Si9—Li4^xx	2.8011 (1)
Li7—Si4	2.7756 (1)	Si9—Li6^xxxvii	2.8183 (1)
Li7—Li3^iii	2.9162 (1)	Si9—Li6^xxxv	2.6994 (1)
Li7—Li6^xxvii	3.1823 (1)	Si9—Li7^ii	2.8016 (1)
Li7—Li8^iii	2.8203 (1)	Si9—Li8^xxxi	3.0545 (1)
Li7—Li9^v	3.1379 (1)	Si9—Li8^ii	2.8414 (1)
Li7—Li13	2.6229 (1)	Si9—Li12^ii	2.7008 (1)
Li7—Si5^v	2.6947 (1)	Si9—Li13^ii	2.6923 (1)
Li7—Si5^i	2.6773 (1)	Si9—Si5	2.3701 (1)
Li7—Si6^v	2.8139 (1)	Si9—Si8	2.3669 (1)
Li7—Si9^i	2.8016 (1)
Li2—Li1—Li3^xxxviii	86.0486 (1)	Li1^xxxviii—Li7—Si5^ii	122.1289 (2)
Li2—Li1—Li3^xxxix	86.0486 (1)	Li1^xxxviii—Li7—Si6^v	84.7844 (4)
Li2—Li1—Li7^ii	103.239	Li1^xxxviii—Li7—Si9^ii	169.7022
Li2—Li1—Li7^xl	103.239	Li2—Li7—Si4	55.2564 (2)
Li2—Li1—Si5^ii	62.1732 (2)	Li2—Li7—Li3^xxxix	86.5661 (1)
Li2—Li1—Si5^xl	62.1732 (2)	Li2—Li7—Li8^xxxix	126.5371 (2)
Li3^xxxviii—Li1—Li3^xxxix	69.4168 (4)	Li2—Li7—Li13	78.9165 (1)
Li3^xxxviii—Li1—Li7^ii	96.8582 (4)	Li2—Li7—Si5^v	131.7021 (2)
Li3^xxxviii—Li1—Li7^xl	163.124	Li2—Li7—Si5^ii	61.9172 (2)
Li3^xxxviii—Li1—Si5^ii	115.3737 (2)	Li2—Li7—Si6^v	167.0493
Li3^xxxviii—Li1—Si5^xl	54.7675 (2)	Li2—Li7—Si9^ii	82.1567 (4)
Li3^xxxix—Li1—Li7^ii	163.124	Si4—Li7—Li3^xxxix	125.1049 (3)
Li3^xxxix—Li1—Li7^xl	96.8582 (4)	Si4—Li7—Li8^xxxix	173.5309
Li3^xxxix—Li1—Si5^ii	54.7675 (2)	Si4—Li7—Li13	59.3114 (3)
Li3^xxxix—Li1—Si5^xl	115.3737 (2)	Si4—Li7—Si5^v	120.7795 (2)
Li7^ii—Li1—Li7^xl	94.6892 (4)	Si4—Li7—Si5^ii	116.5190 (2)
Li7^ii—Li1—Si5^ii	142.0846 (2)	Si4—Li7—Si6^v	111.8722 (2)
Li7^ii—Li1—Si5^xl	59.3570 (3)	Si4—Li7—Si9^ii	109.5392 (2)
Li7^xl—Li1—Si5^ii	59.3570 (3)	Li3^xxxix—Li7—Li8^xxxix	61.1036 (3)
Li7^xl—Li1—Si5^xl	142.0846 (2)	Li3^xxxix—Li7—Li13	156.8216 (1)
Si5^ii—Li1—Si5^xl	123.9819 (3)	Li3^xxxix—Li7—Si5^v	55.4567 (2)
Li1—Li2—Si3	120.1653 (2)	Li3^xxxix—Li7—Si5^ii	54.9309 (2)
Li1—Li2—Si4	139.4897 (1)	Li3^xxxix—Li7—Si6^v	101.8712
Li1—Li2—Li3	76.0703	Li3^xxxix—Li7—Si9^ii	101.0028
Li1—Li2—Li3^v	76.0703	Li8^xxxix—Li7—Li13	114.3172 (3)
Li1—Li2—Li7	93.2423 (1)	Li8^xxxix—Li7—Si5^v	63.4754 (2)
Li1—Li2—Li7^v	93.2423 (1)	Li8^xxxix—Li7—Si5^ii	64.6464 (2)
Si3—Li2—Si4	100.3450 (4)	Li8^xxxix—Li7—Si6^v	66.4123 (2)
Si3—Li2—Li3	56.9100 (2)	Li8^xxxix—Li7—Si9^ii	65.8190 (2)
Si3—Li2—Li3^v	56.9100 (2)	Li13—Li7—Si5^v	145.8268 (1)
Si3—Li2—Li7	125.7573 (2)	Li13—Li7—Si5^ii	102.0206 (3)
Si3—Li2—Li7^v	125.7573 (2)	Li13—Li7—Si6^v	95.8134 (2)
Si4—Li2—Li3	133.1652 (2)	Li13—Li7—Si9^ii	59.4068 (1)
Si4—Li2—Li3^v	133.1652 (2)	Si5^v—Li7—Si5^ii	106.2763 (4)
Si4—Li2—Li7	59.7751 (2)	Si5^v—Li7—Si6^v	50.8258 (2)
Si4—Li2—Li7^v	59.7751 (2)	Si5^v—Li7—Si9^ii	129.2373 (2)
Li3—Li2—Li3^v	72.1836 (4)	Si5^ii—Li7—Si6^v	131.0149 (2)
Li3—Li2—Li7	98.4011 (4)	Si5^ii—Li7—Si9^ii	51.2032 (2)
Li3—Li2—Li7^v	167.0507	Si6^v—Li7—Si9^ii	105.4980 (4)
Li3^v—Li2—Li7	167.0507	Li3—Li8—Li4^xlv	89.6202 (3)
Li3^v—Li2—Li7^v	98.4011 (4)	Li3—Li8—Li5^xxix	160.5880 (1)
Li7—Li2—Li7^v	89.3663 (4)	Li3—Li8—Li6^xlv	129.9615 (1)
Si2—Si1—Si3	119.9034 (2)	Li3—Li8—Li7^xl	61.0703 (4)
Si2—Si1—Si4	117.0378 (2)	Li3—Li8—Si6^xiii	60.3014 (1)
Si2—Si1—Li11^viii	64.1151 (1)	Li3—Li8—Si9^ii	63.6057 (1)
Si2—Si1—Li11^ix	64.1151 (1)	Li4^xlv—Li8—Li5^xxix	70.9923 (2)
Si2—Si1—Li13	101.9412 (1)	Li4^xlv—Li8—Li6^xlv	140.4182 (3)
Si2—Si1—Li13^v	101.9412 (1)	Li4^xlv—Li8—Li7^xl	150.6894
Si3—Si1—Si4	123.0588 (3)	Li4^xlv—Li8—Si6^xiii	60.1886 (2)
Si3—Si1—Li11^viii	62.3189 (3)	Li4^xlv—Li8—Si9^ii	59.3284 (2)
Si3—Si1—Li11^ix	62.3189 (3)	Li5^xxix—Li8—Li6^xlv	69.4333 (1)
Si3—Si1—Li13	105.8926 (2)	Li5^xxix—Li8—Li7^xl	138.3167 (2)
Si3—Si1—Li13^v	105.8926 (2)	Li5^xxix—Li8—Si6^xiii	106.9543 (1)
Si4—Si1—Li11^viii	154.0803 (1)	Li5^xxix—Li8—Si9^ii	105.2497 (1)
Si4—Si1—Li11^ix	154.0803 (1)	Li6^xlv—Li8—Li7^xl	68.8912 (3)
Si4—Si1—Li13	61.2225 (2)	Li6^xlv—Li8—Si6^xiii	134.2697 (2)
Si4—Si1—Li13^v	61.2225 (2)	Li6^xlv—Li8—Si9^ii	132.2934 (2)
Li11^viii—Si1—Li11^ix	51.6981 (3)	Li7^xl—Li8—Si6^xiii	101.2734 (2)
Li11^viii—Si1—Li13	144.5553	Li7^xl—Li8—Si9^ii	103.0519 (2)
Li11^viii—Si1—Li13^v	92.8923 (3)	Si6^xiii—Li8—Si9^ii	93.2607 (4)
Li11^ix—Si1—Li13	92.8923 (3)	Si3^xxx—Li9—Si4	107.8744 (4)
Li11^ix—Si1—Li13^v	144.5553	Si3^xxx—Li9—Li4^xxii	123.7664 (2)
Li13—Si1—Li13^v	122.4206 (3)	Si3^xxx—Li9—Li9^v	56.5214 (2)
Si1—Si2—Li5	90.6695	Si3^xxx—Li9—Li10^xlii	128.6934 (2)
Si1—Si2—Li5^v	90.6695	Si3^xxx—Li9—Li11^xxii	57.4569 (2)
Si1—Si2—Li10	121.6376 (2)	Si3^xxx—Li9—Li12^xxxi	58.5560 (3)
Si1—Si2—Li10^v	121.6376 (2)	Si4—Li9—Li4^xxii	128.0149 (2)
Si1—Si2—Li10^xli	68.8258 (1)	Si4—Li9—Li9^v	55.0031 (2)
Si1—Si2—Li10^xlii	68.8258 (1)	Si4—Li9—Li10^xlii	59.8445 (2)
Si1—Si2—Li11^viii	66.3086 (1)	Si4—Li9—Li11^xxii	130.1672 (2)
Si1—Si2—Li11^ix	66.3086 (1)	Si4—Li9—Li12^xxxi	161.9257 (1)
Si1—Si2—Li11^x	123.4680 (2)	Li4^xxii—Li9—Li9^v	168.0285 (1)
Si1—Si2—Li11^xliii	123.4680 (2)	Li4^xxii—Li9—Li10^xlii	89.2211 (1)
Li5—Si2—Li5^v	178.5729	Li4^xxii—Li9—Li11^xxii	86.7649 (1)
Li5—Si2—Li10	115.0303 (1)	Li4^xxii—Li9—Li12^xxxi	65.5370 (1)
Li5—Si2—Li10^v	63.7890 (1)	Li9^v—Li9—Li10^xlii	83.2055
Li5—Si2—Li10^xli	64.8733 (2)	Li9^v—Li9—Li11^xxii	84.1546
Li5—Si2—Li10^xlii	116.1157 (1)	Li9^v—Li9—Li12^xxxi	114.6976 (2)
Li5—Si2—Li11^viii	116.4226 (2)	Li10^xlii—Li9—Li11^xxii	91.2482 (4)
Li5—Si2—Li11^ix	63.7364 (1)	Li10^xlii—Li9—Li12^xxxi	137.3200 (2)
Li5—Si2—Li11^x	63.9750 (1)	Li11^xxii—Li9—Li12^xxxi	55.3941 (2)
Li5—Si2—Li11^xliii	115.5950 (1)	Si2—Li10—Si2^vi	101.9981 (3)
Li5^v—Si2—Li10	63.7890 (1)	Si2—Li10—Si4^vi	110.0815 (2)
Li5^v—Si2—Li10^v	115.0303 (1)	Si2—Li10—Li5^v	56.8470 (3)
Li5^v—Si2—Li10^xli	116.1157 (1)	Si2—Li10—Li5^vi	126.2159 (3)
Li5^v—Si2—Li10^xlii	64.8733 (2)	Si2—Li10—Li9^xlvi	85.9447 (3)
Li5^v—Si2—Li11^viii	63.7364 (1)	Si2—Li10—Li10^v	64.3786 (1)
Li5^v—Si2—Li11^ix	116.4226 (2)	Si2—Li10—Li11^viii	62.5033 (2)
Li5^v—Si2—Li11^x	115.5950 (1)	Si2—Li10—Li13^vi	158.6582
Li5^v—Si2—Li11^xliii	63.9750 (1)	Si2—Li10—Si8^x	116.8146 (1)
Li10—Si2—Li10^v	51.2427 (3)	Si2^vi—Li10—Si4^vi	94.6814 (2)
Li10—Si2—Li10^xli	169.2215	Si2^vi—Li10—Li5^v	127.1429 (3)
Li10—Si2—Li10^xlii	127.4715 (3)	Si2^vi—Li10—Li5^vi	56.3325 (3)
Li10—Si2—Li11^viii	55.3485 (3)	Si2^vi—Li10—Li9^xlvi	152.3384 (1)
Li10—Si2—Li11^ix	79.3515 (3)	Si2^vi—Li10—Li10^v	64.3777 (1)
Li10—Si2—Li11^x	114.8884 (3)	Si2^vi—Li10—Li11^viii	63.8512 (1)
Li10—Si2—Li11^xliii	92.5380 (3)	Si2^vi—Li10—Li13^vi	98.1096 (3)
Li10^v—Si2—Li10^xli	127.4715 (3)	Si2^vi—Li10—Si8^x	111.8943 (2)
Li10^v—Si2—Li10^xlii	169.2215	Si4^vi—Li10—Li5^v	136.9321 (1)
Li10^v—Si2—Li11^viii	79.3515 (3)	Si4^vi—Li10—Li5^vi	119.4521 (2)
Li10^v—Si2—Li11^ix	55.3485 (3)	Si4^vi—Li10—Li9^xlvi	57.9061 (2)
Li10^v—Si2—Li11^x	92.5380 (3)	Si4^vi—Li10—Li10^v	63.8421 (2)
Li10^v—Si2—Li11^xliii	114.8884 (3)	Si4^vi—Li10—Li11^viii	152.8508 (2)
Li10^xli—Si2—Li10^xlii	51.2446 (3)	Si4^vi—Li10—Li13^vi	60.7820 (3)
Li10^xli—Si2—Li11^viii	135.1149 (2)	Si4^vi—Li10—Si8^x	117.9686 (2)
Li10^xli—Si2—Li11^ix	108.9480 (3)	Li5^v—Li10—Li5^vi	95.2282 (3)
Li10^xli—Si2—Li11^x	54.7644 (3)	Li5^v—Li10—Li9^xlvi	79.4357 (3)
Li10^xli—Si2—Li11^xliii	78.4421 (3)	Li5^v—Li10—Li10^v	121.2240 (2)
Li10^xlii—Si2—Li11^viii	108.9480 (3)	Li5^v—Li10—Li11^viii	63.5731 (2)
Li10^xlii—Si2—Li11^ix	135.1149 (2)	Li5^v—Li10—Li13^vi	114.9024 (3)
Li10^xlii—Si2—Li11^x	78.4421 (3)	Li5^v—Li10—Si8^x	60.1164 (2)
Li10^xlii—Si2—Li11^xliii	54.7644 (3)	Li5^vi—Li10—Li9^xlvi	137.5866 (2)
Li11^viii—Si2—Li11^ix	52.6906 (3)	Li5^vi—Li10—Li10^v	120.7077 (2)
Li11^viii—Si2—Li11^x	169.9856	Li5^vi—Li10—Li11^viii	63.8907 (1)
Li11^viii—Si2—Li11^xliii	126.7485 (3)	Li5^vi—Li10—Li13^vi	71.6020 (3)
Li11^ix—Si2—Li11^x	126.7485 (3)	Li5^vi—Li10—Si8^x	55.5619 (1)
Li11^ix—Si2—Li11^xliii	169.9856	Li9^xlvi—Li10—Li10^v	96.7944
Li11^x—Si2—Li11^xliii	51.6239 (3)	Li9^xlvi—Li10—Li11^viii	140.2857 (2)
Li2—Si3—Si1	66.8486 (3)	Li9^xlvi—Li10—Li13^vi	72.8699 (3)
Li2—Si3—Li3	62.1539 (2)	Li9^xlvi—Li10—Si8^x	86.9123 (1)
Li2—Si3—Li3^v	62.1539 (2)	Li10^v—Li10—Li11^viii	90.7884
Li2—Si3—Li9^xii	138.7686 (2)	Li10^v—Li10—Li13^vi	119.6972 (2)
Li2—Si3—Li9^xiii	138.7686 (2)	Li10^v—Li10—Si8^x	176.2184
Li2—Si3—Li11^viii	125.8129 (2)	Li11^viii—Li10—Li13^vi	134.7632 (2)
Li2—Si3—Li11^ix	125.8129 (2)	Li11^viii—Li10—Si8^x	86.8091
Li2—Si3—Li12	88.3326 (1)	Li13^vi—Li10—Si8^x	60.6650 (2)
Li2—Si3—Li12^v	88.3326 (1)	Si1^xxxiv—Li11—Si2^xxxiv	49.5764 (3)
Si1—Si3—Li3	113.2322 (2)	Si1^xxxiv—Li11—Si2^x	127.8986 (3)
Si1—Si3—Li3^v	113.2322 (2)	Si1^xxxiv—Li11—Si3^xxxiv	50.5042 (1)
Si1—Si3—Li9^xii	128.8554 (2)	Si1^xxxiv—Li11—Li5^xviii	77.9399 (3)
Si1—Si3—Li9^xiii	128.8554 (2)	Si1^xxxiv—Li11—Li5^x	173.1153
Si1—Si3—Li11^viii	67.1769 (2)	Si1^xxxiv—Li11—Li9^xvii	108.5413 (3)
Si1—Si3—Li11^ix	67.1769 (2)	Si1^xxxiv—Li11—Li10^xxxiv	111.7086 (2)
Si1—Si3—Li12	81.9051 (1)	Si1^xxxiv—Li11—Li11^xx	64.1510 (1)
Si1—Si3—Li12^v	81.9051 (1)	Si1^xxxiv—Li11—Li12^xviii	75.4390 (3)
Li3—Si3—Li3^v	76.8806 (4)	Si1^xxxiv—Li11—Si7^xxxv	115.7801 (2)
Li3—Si3—Li9^xii	117.8673 (2)	Si2^xxxiv—Li11—Si2^x	100.2081 (3)
Li3—Si3—Li9^xiii	77.3811 (2)	Si2^xxxiv—Li11—Si3^xxxiv	96.0110 (2)
Li3—Si3—Li11^viii	167.9594	Si2^xxxiv—Li11—Li5^xviii	56.7223 (3)
Li3—Si3—Li11^ix	114.4400 (4)	Si2^xxxiv—Li11—Li5^x	125.9226 (3)
Li3—Si3—Li12	57.2909 (2)	Si2^xxxiv—Li11—Li9^xvii	154.1255 (1)
Li3—Si3—Li12^v	133.6398 (2)	Si2^xxxiv—Li11—Li10^xxxiv	62.1482 (1)
Li3^v—Si3—Li9^xii	77.3811 (2)	Si2^xxxiv—Li11—Li11^xx	63.6547 (2)
Li3^v—Si3—Li9^xiii	117.8673 (2)	Si2^xxxiv—Li11—Li12^xviii	115.5752 (2)
Li3^v—Si3—Li11^viii	114.4400 (4)	Si2^xxxiv—Li11—Si7^xxxv	113.8251 (2)
Li3^v—Si3—Li11^ix	167.9594	Si2^x—Li11—Si3^xxxiv	108.6250 (3)
Li3^v—Si3—Li12	133.6398 (2)	Si2^x—Li11—Li5^xviii	124.5796 (3)
Li3^v—Si3—Li12^v	57.2909 (2)	Si2^x—Li11—Li5^x	55.7384 (3)
Li9^xii—Si3—Li9^xiii	66.9572 (4)	Si2^x—Li11—Li9^xvii	82.9181 (3)
Li9^xii—Si3—Li11^viii	63.3875 (1)	Si2^x—Li11—Li10^xxxiv	61.3844 (2)
Li9^xii—Si3—Li11^ix	93.0212 (2)	Si2^x—Li11—Li11^xx	64.1880 (1)
Li9^xii—Si3—Li12	128.2097 (1)	Si2^x—Li11—Li12^xviii	143.1829 (1)
Li9^xii—Si3—Li12^v	61.7537 (2)	Si2^x—Li11—Si7^xxxv	115.4365 (1)
Li9^xiii—Si3—Li11^viii	93.0212 (2)	Si3^xxxiv—Li11—Li5^xviii	122.2510 (2)
Li9^xiii—Si3—Li11^ix	63.3875 (1)	Si3^xxxiv—Li11—Li5^x	135.7747 (1)
Li9^xiii—Si3—Li12	61.7537 (2)	Si3^xxxiv—Li11—Li9^xvii	59.1557 (2)
Li9^xiii—Si3—Li12^v	128.2097 (1)	Si3^xxxiv—Li11—Li10^xxxiv	151.0626 (2)
Li11^viii—Si3—Li11^ix	53.9761 (3)	Si3^xxxiv—Li11—Li11^xx	63.0120 (2)
Li11^viii—Si3—Li12	111.8118 (2)	Si3^xxxiv—Li11—Li12^xviii	61.2221 (4)
Li11^viii—Si3—Li12^v	58.2218 (1)	Si3^xxxiv—Li11—Si7^xxxv	119.4854 (2)
Li11^ix—Si3—Li12	58.2218 (1)	Li5^xviii—Li11—Li5^x	95.2009 (3)
Li11^ix—Si3—Li12^v	111.8118 (2)	Li5^xviii—Li11—Li9^xvii	140.7533 (2)
Li12—Si3—Li12^v	163.4781 (1)	Li5^xviii—Li11—Li10^xxxiv	63.4613 (1)
Li2—Si4—Si1	69.7476 (3)	Li5^xviii—Li11—Li11^xx	120.3723 (2)
Li2—Si4—Li7	64.9685 (2)	Li5^xviii—Li11—Li12^xviii	84.6470 (3)
Li2—Si4—Li7^v	64.9685 (2)	Li5^xviii—Li11—Si7^xxxv	57.1115 (2)
Li2—Si4—Li9	135.2780 (2)	Li5^x—Li11—Li9^xvii	77.1233 (3)
Li2—Si4—Li9^v	135.2780 (2)	Li5^x—Li11—Li10^xxxiv	63.9513 (2)
Li2—Si4—Li10^xli	130.7598 (2)	Li5^x—Li11—Li11^xx	119.9221 (2)
Li2—Si4—Li10^xlii	130.7598 (2)	Li5^x—Li11—Li12^xviii	104.7564 (3)
Li2—Si4—Li13	83.0684 (1)	Li5^x—Li11—Si7^xxxv	59.8235 (2)
Li2—Si4—Li13^v	83.0684 (1)	Li9^xvii—Li11—Li10^xxxiv	137.3040 (2)
Si1—Si4—Li7	110.3357 (1)	Li9^xvii—Li11—Li11^xx	95.8454
Si1—Si4—Li7^v	110.3357 (1)	Li9^xvii—Li11—Li12^xviii	61.1946 (2)
Si1—Si4—Li9	128.9348 (2)	Li9^xvii—Li11—Si7^xxxv	87.0375 (1)
Si1—Si4—Li9^v	128.9348 (2)	Li10^xxxiv—Li11—Li11^xx	89.2116
Si1—Si4—Li10^xli	69.3986 (2)	Li10^xxxiv—Li11—Li12^xviii	143.5650 (2)
Si1—Si4—Li10^xlii	69.3986 (2)	Li10^xxxiv—Li11—Si7^xxxv	88.0597
Si1—Si4—Li13	67.2422 (1)	Li11^xx—Li11—Li12^xviii	123.7436 (2)
Si1—Si4—Li13^v	67.2422 (1)	Li11^xx—Li11—Si7^xxxv	176.9826
Li7—Si4—Li7^v	95.0177 (4)	Li12^xviii—Li11—Si7^xxxv	58.5267 (2)
Li7—Si4—Li9	120.5898 (2)	Si3—Li12—Li3	60.4247 (1)
Li7—Si4—Li9^v	70.3096 (2)	Si3—Li12—Li4^ix	118.0529 (2)
Li7—Si4—Li10^xli	105.9915 (4)	Si3—Li12—Li4^xlv	151.7331 (2)
Li7—Si4—Li10^xlii	157.7648	Si3—Li12—Li6^x	144.9940 (1)
Li7—Si4—Li13	57.5000 (3)	Si3—Li12—Li9^xiii	59.6902 (1)
Li7—Si4—Li13^v	145.3351 (1)	Si3—Li12—Li11^ix	60.5561 (2)
Li7^v—Si4—Li9	70.3096 (2)	Si3—Li12—Li13	92.0157 (1)
Li7^v—Si4—Li9^v	120.5897 (2)	Si3—Li12—Si7^xliii	121.9935 (1)
Li7^v—Si4—Li10^xli	157.7648	Si3—Li12—Si9^ii	112.8624 (1)
Li7^v—Si4—Li10^xlii	105.9915 (4)	Li3—Li12—Li4^ix	110.6245 (2)
Li7^v—Si4—Li13	145.3351 (1)	Li3—Li12—Li4^xlv	92.5627 (3)
Li7^v—Si4—Li13^v	57.5000 (3)	Li3—Li12—Li6^x	129.8690 (1)
Li9—Si4—Li9^v	69.9939 (4)	Li3—Li12—Li9^xiii	77.7995 (1)
Li9—Si4—Li10^xli	92.2956 (2)	Li3—Li12—Li11^ix	119.7873 (3)
Li9—Si4—Li10^xlii	62.2494 (1)	Li3—Li12—Li13	100.7749
Li9—Si4—Li13	139.8641 (1)	Li3—Li12—Si7^xliii	163.8076 (1)
Li9—Si4—Li13^v	72.9549 (3)	Li3—Li12—Si9^ii	69.6996 (3)
Li9^v—Si4—Li10^xli	62.2494 (1)	Li4^ix—Li12—Li4^xlv	60.9863 (2)
Li9^v—Si4—Li10^xlii	92.2956 (2)	Li4^ix—Li12—Li6^x	90.9931 (4)
Li9^v—Si4—Li13	72.9549 (3)	Li4^ix—Li12—Li9^xiii	58.6546 (3)
Li9^v—Si4—Li13^v	139.8640 (1)	Li4^ix—Li12—Li11^ix	87.0988 (2)
Li10^xli—Si4—Li10^xlii	52.3158 (3)	Li4^ix—Li12—Li13	144.1822 (2)
Li10^xli—Si4—Li13	56.3424 (1)	Li4^ix—Li12—Si7^xliii	53.3669 (1)
Li10^xli—Si4—Li13^v	104.9945 (2)	Li4^ix—Li12—Si9^ii	119.8323 (3)
Li10^xlii—Si4—Li13	104.9946 (2)	Li4^xlv—Li12—Li6^x	58.5040 (3)
Li10^xlii—Si4—Li13^v	56.3424 (1)	Li4^xlv—Li12—Li9^xiii	109.4294 (2)
Li13—Si4—Li13^v	134.4525 (3)	Li4^xlv—Li12—Li11^ix	141.7642 (1)
Li1^vi—Li3—Li2	108.9142 (4)	Li4^xlv—Li12—Li13	101.8729
Li1^ii—Li3—Si3	72.0367 (2)	Li4^xlv—Li12—Si7^xliii	81.5089 (3)
Li1^ii—Li3—Li7^xl	92.3990 (1)	Li4^xlv—Li12—Si9^ii	58.9325 (1)
Li1^ii—Li3—Li8	121.0133 (2)	Li6^x—Li12—Li9^xiii	146.8183 (1)
Li1^ii—Li3—Li12	111.8683 (1)	Li6^x—Li12—Li11^ix	105.4515 (3)
Li1^ii—Li3—Si5^xiii	56.9037 (3)	Li6^x—Li12—Li13	54.7715 (2)
Li1^ii—Li3—Si5^ii	143.9658 (2)	Li6^x—Li12—Si7^xliii	58.9569 (2)
Li2—Li3—Si3	60.9361 (2)	Li6^x—Li12—Si9^ii	60.3901 (3)
Li2—Li3—Li7^xl	101.5103	Li9^xiii—Li12—Li11^ix	63.4113 (1)
Li2—Li3—Li8	125.1655 (2)	Li9^xiii—Li12—Li13	148.6944 (2)
Li2—Li3—Li12	90.3623 (2)	Li9^xiii—Li12—Si7^xliii	89.9154 (1)
Li2—Li3—Si5^xiii	150.8511 (1)	Li9^xiii—Li12—Si9^ii	144.2099 (1)
Li2—Li3—Si5^ii	63.4840 (3)	Li11^ix—Li12—Li13	92.0827 (1)
Si3—Li3—Li7^xl	148.7960 (2)	Li11^ix—Li12—Si7^xliii	61.7148 (4)
Si3—Li3—Li8	153.2499	Li11^ix—Li12—Si9^ii	147.8042 (1)
Si3—Li3—Li12	62.2844 (4)	Li13—Li12—Si7^xliii	95.2022 (1)
Si3—Li3—Si5^xiii	125.1855 (2)	Li13—Li12—Si9^ii	55.8369 (2)
Si3—Li3—Si5^ii	121.9781 (2)	Si7^xliii—Li12—Si9^ii	118.4888 (3)
Li7^xl—Li3—Li8	57.8261 (1)	Si1—Li13—Si4	51.5353 (3)
Li7^xl—Li3—Li12	147.9940 (2)	Si1—Li13—Li6^xxvii	166.0518 (1)
Li7^xl—Li3—Si5^xiii	57.8382 (2)	Si1—Li13—Li6^x	121.7385 (3)
Li7^xl—Li3—Si5^ii	57.9773 (1)	Si1—Li13—Li7	102.6177 (2)
Li8—Li3—Li12	91.0135 (3)	Si1—Li13—Li10^xli	65.8951 (2)
Li8—Li3—Si5^xiii	64.2779 (1)	Si1—Li13—Li12	70.4771 (2)
Li8—Li3—Si5^ii	62.9932 (1)	Si1—Li13—Si8^xxii	117.8526 (3)
Li12—Li3—Si5^xiii	118.1521 (2)	Si1—Li13—Si9^ii	112.6314 (2)
Li12—Li3—Si5^ii	103.5718 (2)	Si4—Li13—Li6^xxvii	124.8579 (3)
Si5^xiii—Li3—Si5^ii	111.2829 (3)	Si4—Li13—Li6^x	172.8989
Li4^xiv—Li4—Li6^xv	91.9967 (3)	Si4—Li13—Li7	63.1887 (1)
Li4^xiv—Li4—Li8^xliv	113.6260 (2)	Si4—Li13—Li10^xli	62.8756 (2)
Li4^xiv—Li4—Li9^xvii	103.8686 (2)	Si4—Li13—Li12	112.9642 (1)
Li4^xiv—Li4—Li12^xviii	57.1696 (3)	Si4—Li13—Si8^xxii	121.7368 (2)
Li4^xiv—Li4—Li12^xliv	61.8440 (1)	Si4—Li13—Si9^ii	116.1777 (2)
Li4^xiv—Li4—Si6^xvii	58.2362 (2)	Li6^xxvii—Li13—Li6^x	60.9562 (3)
Li4^xiv—Li4—Si6^xxxv	53.6492 (2)	Li6^xxvii—Li13—Li7	66.9717 (2)
Li4^xiv—Li4—Si7^xxxv	79.3742 (3)	Li6^xxvii—Li13—Li10^xli	126.4244 (2)
Li4^xiv—Li4—Si8^xx	168.5011	Li6^xxvii—Li13—Li12	102.9746 (1)
Li4^xiv—Li4—Si9^xx	117.4400 (3)	Li6^xxvii—Li13—Si8^xxii	75.9016 (3)
Li6^xv—Li4—Li8^xliv	120.3343 (2)	Li6^xxvii—Li13—Si9^ii	55.0133 (2)
Li6^xv—Li4—Li9^xvii	94.0616 (1)	Li6^x—Li13—Li7	119.7359 (1)
Li6^xv—Li4—Li12^xviii	121.3587 (3)	Li6^x—Li13—Li10^xli	118.0388 (2)
Li6^xv—Li4—Li12^xliv	59.3519 (1)	Li6^x—Li13—Li12	60.2752 (1)
Li6^xv—Li4—Si6^xvii	58.0169 (2)	Li6^x—Li13—Si8^xxii	62.1754 (2)
Li6^xv—Li4—Si6^xxxv	122.6682 (2)	Li6^x—Li13—Si9^ii	62.7417 (2)
Li6^xv—Li4—Si7^xxxv	171.3706	Li7—Li13—Li10^xli	116.2977 (3)
Li6^xv—Li4—Si8^xx	80.0592 (3)	Li7—Li13—Li12	107.4870 (2)
Li6^xv—Li4—Si9^xx	59.6146 (2)	Li7—Li13—Si8^xxii	130.0016 (2)
Li8^xliv—Li4—Li9^xvii	126.3790 (1)	Li7—Li13—Si9^ii	63.6012 (3)
Li8^xliv—Li4—Li12^xviii	117.7352 (1)	Li10^xli—Li13—Li12	122.9564 (1)
Li8^xliv—Li4—Li12^xliv	85.9159 (3)	Li10^xli—Li13—Si8^xxii	62.6303 (3)
Li8^xliv—Li4—Si6^xvii	170.4603 (1)	Li10^xli—Li13—Si9^ii	178.5156
Li8^xliv—Li4—Si6^xxxv	60.2122 (1)	Li12—Li13—Si8^xxii	112.6855 (1)
Li8^xliv—Li4—Si7^xxxv	64.0589 (2)	Li12—Li13—Si9^ii	56.1034 (1)
Li8^xliv—Li4—Si8^xx	64.6007 (2)	Si8^xxii—Li13—Si9^ii	118.6628 (3)
Li8^xliv—Li4—Si9^xx	60.7471 (1)	Li1^xxxviii—Si5—Li3^xxxi	68.3288 (2)
Li9^xvii—Li4—Li12^xviii	55.8084 (2)	Li1^xxxviii—Si5—Li3^xxxviii	84.5511 (2)
Li9^xvii—Li4—Li12^xliv	147.0451 (2)	Li1^xxxviii—Si5—Li7^v	62.6881 (1)
Li9^xvii—Li4—Si6^xvii	62.671	Li1^xxxviii—Si5—Li7^xxxviii	105.0025 (2)
Li9^xvii—Li4—Si6^xxxv	134.1468 (2)	Li1^xxxviii—Si5—Si6	97.2745 (4)
Li9^xvii—Li4—Si7^xxxv	88.1386 (1)	Li1^xxxviii—Si5—Si9	152.5033
Li9^xvii—Li4—Si8^xx	85.1101 (1)	Li3^xxxi—Si5—Li3^xxxviii	150.2665 (2)
Li9^xvii—Li4—Si9^xx	130.1155 (2)	Li3^xxxi—Si5—Li7^v	108.4426 (3)
Li12^xviii—Li4—Li12^xliv	119.0136 (2)	Li3^xxxi—Si5—Li7^xxxviii	67.2309 (3)
Li12^xviii—Li4—Si6^xvii	63.3735 (1)	Li3^xxxi—Si5—Si6	71.2108 (2)
Li12^xviii—Li4—Si6^xxxv	80.3774 (4)	Li3^xxxi—Si5—Si9	125.6619 (2)
Li12^xviii—Li4—Si7^xxxv	53.6764 (2)	Li3^xxxviii—Si5—Li7^v	66.5661 (3)
Li12^xviii—Li4—Si8^xx	134.2184 (2)	Li3^xxxviii—Si5—Li7^xxxviii	110.7813 (3)
Li12^xviii—Li4—Si9^xx	173.9601	Li3^xxxviii—Si5—Si6	126.3536 (1)
Li12^xliv—Li4—Si6^xvii	85.5486 (2)	Li3^xxxviii—Si5—Si9	74.7812 (2)
Li12^xliv—Li4—Si6^xxxv	63.8017 (3)	Li7^v—Si5—Li7^xxxviii	167.2640 (1)
Li12^xliv—Li4—Si7^xxxv	115.4431 (1)	Li7^v—Si5—Si6	67.1955 (2)
Li12^xliv—Li4—Si8^xx	106.7440 (1)	Li7^v—Si5—Si9	121.9952 (2)
Li12^xliv—Li4—Si9^xx	55.6781 (2)	Li7^xxxviii—Si5—Si6	120.0990 (2)
Si6^xvii—Li4—Si6^xxxv	111.8854 (1)	Li7^xxxviii—Si5—Si9	67.1076 (2)
Si6^xvii—Li4—Si7^xxxv	116.2744 (2)	Si6—Si5—Si9	109.5124 (4)
Si6^xvii—Li4—Si8^xx	122.2074 (2)	Li4^xxii—Si6—Li4^xlvii	68.1146 (1)
Si6^xvii—Li4—Si9^xx	117.0423 (1)	Li4^xxii—Si6—Li6^xx	64.3691 (1)
Si6^xxxv—Li4—Si7^xxxv	51.6414 (2)	Li4^xxii—Si6—Li7^v	103.1492 (1)
Si6^xxxv—Li4—Si8^xx	124.3746 (2)	Li4^xxii—Si6—Li8^xxxi	127.4026 (2)
Si6^xxxv—Li4—Si9^xx	94.1436 (4)	Li4^xxii—Si6—Si5	160.2696 (1)
Si7^xxxv—Li4—Si8^xx	108.4642 (3)	Li4^xxii—Si6—Si7	92.4596 (2)
Si7^xxxv—Li4—Si9^xx	124.4518 (2)	Li4^xlvii—Si6—Li6^xx	101.6918 (4)
Si8^xx—Li4—Si9^xx	51.2800 (2)	Li4^xlvii—Si6—Li7^v	170.5763
Si2—Li5—Li8^xxi	175.1656	Li4^xlvii—Si6—Li8^xxxi	59.5992 (2)
Si2—Li5—Li10^v	59.3641 (2)	Li4^xlvii—Si6—Si5	127.3534 (1)
Si2—Li5—Li10^xli	58.7942 (2)	Li4^xlvii—Si6—Si7	59.4834 (2)
Si2—Li5—Li11^ix	59.5413 (2)	Li6^xx—Si6—Li7^v	70.4993 (4)
Si2—Li5—Li11^x	60.2866 (2)	Li6^xx—Si6—Li8^xxxi	130.1528 (2)
Si2—Li5—Si7^xxii	116.2531 (1)	Li6^xx—Si6—Si5	117.2055 (2)
Si2—Li5—Si7^xliii	117.4624 (2)	Li6^xx—Si6—Si7	64.5756 (2)
Si2—Li5—Si8^xxii	116.5371 (2)	Li7^v—Si6—Li8^xxxi	129.3822 (2)
Si2—Li5—Si8^xliii	115.8231 (1)	Li7^v—Si6—Si5	61.9787 (1)
Li8^xxi—Li5—Li10^v	118.0179 (2)	Li7^v—Si6—Si7	119.1311 (2)
Li8^xxi—Li5—Li10^xli	122.7548 (2)	Li8^xxxi—Si6—Si5	68.1915 (3)
Li8^xxi—Li5—Li11^ix	122.8372 (2)	Li8^xxxi—Si6—Si7	66.5484 (1)
Li8^xxi—Li5—Li11^x	116.4670 (2)	Si5—Si6—Si7	106.0106 (3)
Li8^xxi—Li5—Si7^xxii	60.8876 (1)	Li4^xlvii—Si7—Li5^xvii	74.6150 (3)
Li8^xxi—Li5—Si7^xliii	65.0064 (2)	Li4^xlvii—Si7—Li5^xlviii	160.0704 (1)
Li8^xxi—Li5—Si8^xxii	65.2010 (2)	Li4^xlvii—Si7—Li6^xx	106.7762 (3)
Li8^xxi—Li5—Si8^xliii	62.0352 (1)	Li4^xlvii—Si7—Li11^xlvii	97.1064 (1)
Li10^v—Li5—Li10^xli	117.1992 (3)	Li4^xlvii—Si7—Li12^xlviii	72.9567 (2)
Li10^v—Li5—Li11^ix	52.9657 (3)	Li4^xlvii—Si7—Si6	68.8751 (1)
Li10^v—Li5—Li11^x	88.1718 (3)	Li4^xlvii—Si7—Si8	124.3806 (2)
Li10^v—Li5—Si7^xxii	120.2271 (3)	Li5^xvii—Si7—Li5^xlviii	102.8940 (3)
Li10^v—Li5—Si7^xliii	82.4257 (3)	Li5^xvii—Si7—Li6^xx	172.8294
Li10^v—Li5—Si8^xxii	168.9864	Li5^xvii—Si7—Li11^xlvii	64.0827 (1)
Li10^v—Li5—Si8^xliii	56.6050 (3)	Li5^xvii—Si7—Li12^xlviii	108.9585 (2)
Li10^xli—Li5—Li11^ix	101.7034 (3)	Li5^xvii—Si7—Si6	123.1610 (1)
Li10^xli—Li5—Li11^x	52.1580 (3)	Li5^xvii—Si7—Si8	60.5361 (1)
Li10^xli—Li5—Si7^xxii	79.3669 (3)	Li5^xlviii—Si7—Li6^xx	73.3255 (3)
Li10^xli—Li5—Si7^xliii	136.8145 (2)	Li5^xlviii—Si7—Li11^xlvii	64.9582 (2)
Li10^xli—Li5—Si8^xxii	57.7430 (3)	Li5^xlviii—Si7—Li12^xlviii	89.6959 (2)
Li10^xli—Li5—Si8^xliii	171.648	Li5^xlviii—Si7—Si6	125.3602 (1)
Li11^ix—Li5—Li11^x	119.0102 (3)	Li5^xlviii—Si7—Si8	67.4693 (1)
Li11^ix—Li5—Si7^xxii	172.893	Li6^xx—Si7—Li11^xlvii	108.7619 (1)
Li11^ix—Li5—Si7^xliii	57.9304 (3)	Li6^xx—Si7—Li12^xlviii	65.3600 (2)
Li11^ix—Li5—Si8^xxii	135.6225 (2)	Li6^xx—Si7—Si6	63.3029 (1)
Li11^ix—Li5—Si8^xliii	79.1087 (3)	Li6^xx—Si7—Si8	121.9094 (2)
Li11^x—Li5—Si7^xxii	56.0938 (3)	Li11^xlvii—Si7—Li12^xlviii	59.7585 (2)
Li11^x—Li5—Si7^xliii	169.6254	Li11^xlvii—Si7—Si6	158.9899 (1)
Li11^x—Li5—Si8^xxii	81.1878 (3)	Li11^xlvii—Si7—Si8	91.5842
Li11^x—Li5—Si8^xliii	120.0947 (3)	Li12^xlviii—Si7—Si6	100.2135 (3)
Si7^xxii—Li5—Si7^xliii	125.7895 (3)	Li12^xlviii—Si7—Si8	149.6761 (2)
Si7^xxii—Li5—Si8^xxii	50.8092 (3)	Si6—Si7—Si8	109.1833 (1)
Si7^xxii—Li5—Si8^xliii	98.8081 (3)	Li4^xx—Si8—Li5^xvii	160.9760 (1)
Si7^xliii—Li5—Si8^xxii	107.9450 (3)	Li4^xx—Si8—Li5^xlviii	74.1944 (3)
Si7^xliii—Li5—Si8^xliii	50.5483 (3)	Li4^xx—Si8—Li6^xlvii	106.1434 (3)
Si8^xxii—Li5—Si8^xliii	127.1553 (3)	Li4^xx—Si8—Li10^x	96.8217 (1)
Li4^xxiii—Li6—Li6^xxiv	96.3066 (4)	Li4^xx—Si8—Li13^xvii	88.1018 (3)
Li4^xxiii—Li6—Li8^xliv	125.7650 (2)	Li4^xx—Si8—Si7	123.9675 (2)
Li4^xxiii—Li6—Li12^x	62.1440 (3)	Li4^xx—Si8—Si9	67.4216 (1)
Li4^xxiii—Li6—Li13^xxv	76.5244 (2)	Li5^xvii—Si8—Li5^xlviii	104.4700 (3)
Li4^xxiii—Li6—Li13^x	112.6654 (2)	Li5^xvii—Si8—Li6^xlvii	73.1965 (3)
Li4^xxiii—Li6—Si6^xx	57.6140 (3)	Li5^xvii—Si8—Li10^x	66.6951 (2)
Li4^xxiii—Li6—Si7^xx	81.8527 (3)	Li5^xvii—Si8—Li13^xvii	75.0277 (3)
Li4^xxiii—Li6—Si8^xxxv	169.6879	Li5^xvii—Si8—Si7	68.6547 (1)
Li4^xxiii—Li6—Si9^xxvi	59.0239 (2)	Li5^xvii—Si8—Si9	125.3000 (1)
Li4^xxiii—Li6—Si9^xxxv	131.1652 (2)	Li5^xlviii—Si8—Li6^xlvii	174.0308
Li6^xxiv—Li6—Li8^xliv	126.1829 (2)	Li5^xlviii—Si8—Li10^x	63.2786 (1)
Li6^xxiv—Li6—Li12^x	109.4577 (2)	Li5^xlviii—Si8—Li13^xvii	114.2155 (3)
Li6^xxiv—Li6—Li13^xxv	53.2175 (1)	Li5^xlviii—Si8—Si7	61.9824 (2)
Li6^xxiv—Li6—Li13^x	65.8263 (2)	Li5^xlviii—Si8—Si9	122.1917 (1)
Li6^xxiv—Li6—Si6^xx	139.0056 (2)	Li6^xlvii—Si8—Li10^x	110.8811 (1)
Li6^xxiv—Li6—Si7^xx	164.0784 (1)	Li6^xlvii—Si8—Li13^xvii	59.9914 (2)
Li6^xxiv—Li6—Si8^xxxv	76.4097 (3)	Li6^xlvii—Si8—Si7	121.0508 (2)
Li6^xxiv—Li6—Si9^xxvi	55.5156 (2)	Li6^xlvii—Si8—Si9	62.6738 (1)
Li6^xxiv—Li6—Si9^xxxv	59.3830 (3)	Li10^x—Si8—Li13^xvii	56.7048 (2)
Li8^xliv—Li6—Li12^x	118.9056 (1)	Li10^x—Si8—Si7	93.1724
Li8^xliv—Li6—Li13^xxv	101.4191 (3)	Li10^x—Si8—Si9	158.2671 (1)
Li8^xliv—Li6—Li13^x	114.7652	Li13^xvii—Si8—Si7	140.1332 (2)
Li8^xliv—Li6—Si6^xx	68.1710 (1)	Li13^xvii—Si8—Si9	106.1030 (3)
Li8^xliv—Li6—Si7^xx	65.4741 (2)	Si7—Si8—Si9	107.9600 (1)
Li8^xliv—Li6—Si8^xxxv	64.4395 (2)	Li4^xx—Si9—Li6^xxxvii	61.3615 (1)
Li8^xliv—Li6—Si9^xxvi	172.2479	Li4^xx—Si9—Li6^xlvii	104.4894 (3)
Li8^xliv—Li6—Si9^xxxv	67.3648 (1)	Li4^xx—Si9—Li7^xxxviii	172.0291
Li12^x—Li6—Li13^xxv	133.6998 (2)	Li4^xx—Si9—Li8^xxxviii	59.9244 (2)
Li12^x—Li6—Li13^x	64.9532 (3)	Li4^xx—Si9—Li12^xxxviii	65.3893 (3)
Li12^x—Li6—Si6^xx	86.9375 (3)	Li4^xx—Si9—Li13^xxxviii	115.7218 (3)
Li12^x—Li6—Si7^xx	55.6830 (2)	Li4^xx—Si9—Si5	126.0482 (1)
Li12^x—Li6—Si8^xxxv	113.0059 (3)	Li4^xx—Si9—Si8	61.2984 (2)
Li12^x—Li6—Si9^xxvi	56.4248 (1)	Li6^xxxvii—Si9—Li6^xlvii	65.1013 (1)
Li12^x—Li6—Si9^xxxv	160.7268	Li6^xxxvii—Si9—Li7^xxxviii	110.6693 (1)
Li13^xxv—Li6—Li13^x	119.0438 (3)	Li6^xxxvii—Si9—Li8^xxxviii	121.2578 (2)
Li13^xxv—Li6—Si6^xx	87.9692 (3)	Li6^xxxvii—Si9—Li12^xxxviii	63.1851 (3)
Li13^xxv—Li6—Si7^xx	140.0627 (1)	Li6^xxxvii—Si9—Li13^xxxviii	59.1318 (3)
Li13^xxv—Li6—Si8^xxxv	104.0168 (2)	Li6^xxxvii—Si9—Si5	166.5106 (1)
Li13^xxv—Li6—Si9^xxvi	85.4695 (3)	Li6^xxxvii—Si9—Si8	86.2307 (3)
Li13^xxv—Li6—Si9^xxxv	54.7996 (2)	Li6^xlvii—Si9—Li7^xxxviii	70.6630 (4)
Li13^x—Li6—Si6^xx	149.7972	Li6^xlvii—Si9—Li8^xxxviii	132.8347 (2)
Li13^x—Li6—Si7^xx	100.1543 (3)	Li6^xlvii—Si9—Li12^xxxviii	124.8771 (3)
Li13^x—Li6—Si8^xxxv	57.8331 (2)	Li6^xlvii—Si9—Li13^xxxviii	70.1871 (2)
Li13^x—Li6—Si9^xxvi	58.1264 (1)	Li6^xlvii—Si9—Si5	118.5019 (1)
Li13^x—Li6—Si9^xxxv	95.7784 (3)	Li6^xlvii—Si9—Si8	66.1597 (2)
Si6^xx—Li6—Si7^xx	52.1215 (3)	Li7^xxxviii—Si9—Li8^xxxviii	128.0338 (2)
Si6^xx—Li6—Si8^xxxv	132.5005 (2)	Li7^xxxviii—Si9—Li12^xxxviii	111.7316 (3)
Si6^xx—Li6—Si9^xxvi	116.0599 (1)	Li7^xxxviii—Si9—Li13^xxxviii	56.9920 (2)
Si6^xx—Li6—Si9^xxxv	111.8331 (3)	Li7^xxxviii—Si9—Si5	61.6891 (2)
Si7^xx—Li6—Si8^xxxv	103.1111 (3)	Li7^xxxviii—Si9—Si8	120.2652 (2)
Si7^xx—Li6—Si9^xxvi	111.3607 (2)	Li8^xxxviii—Si9—Li12^xxxviii	90.8238 (3)
Si7^xx—Li6—Si9^xxxv	132.6813 (2)	Li8^xxxviii—Si9—Li13^xxxviii	156.5578 (1)
Si8^xxxv—Li6—Si9^xxvi	110.6671 (2)	Li8^xxxviii—Si9—Si5	66.9964 (2)
Si8^xxxv—Li6—Si9^xxxv	51.1664 (3)	Li8^xxxviii—Si9—Si8	67.7833 (1)
Si9^xxvi—Li6—Si9^xxxv	114.8987 (1)	Li12^xxxviii—Si9—Li13^xxxviii	68.0597 (3)
Li1^xli—Li7—Li2	87.6318 (4)	Li12^xxxviii—Si9—Si5	108.0084 (3)
Li1^xxxviii—Li7—Si4	64.9940 (3)	Li12^xxxviii—Si9—Si8	126.3721 (1)
Li1^xxxviii—Li7—Li3^xxxix	76.9437	Li13^xxxviii—Si9—Si5	108.7689 (4)
Li1^xxxviii—Li7—Li8^xxxix	120.3198 (3)	Li13^xxxviii—Si9—Si8	132.7738 (1)
Li1^xxxviii—Li7—Li13	119.9068 (1)	Si5—Si9—Si8	107.1847 (3)
Li1^xxxviii—Li7—Si5^v	57.9549 (2)

Symmetry codes: (i) x−1/2, −y+1/2, −z+1/2; (ii) x+1/2, −y+1/2, −z+1/2; (iii) x+1/2, y, −z+1/2; (iv) x−1/2, y, −z+1/2; (v) x, −y+1/2, z; (vi) x+1/2, −y+1/2, −z+3/2; (vii) x+1/2, y, −z+3/2; (viii) −x+1/2, y−1/2, z+1/2; (ix) −x+1/2, −y+1, z+1/2; (x) −x+1, −y+1, −z+1; (xi) −x+1, y−1/2, −z+1; (xii) x−1, y, z; (xiii) x−1, −y+1/2, z; (xiv) −x+1, −y+2, −z; (xv) −x+3/2, −y+2, z−1/2; (xvi) x+1/2, y+1, −z+1/2; (xvii) −x+3/2, y+1/2, z−1/2; (xviii) −x+1/2, −y+1, z−1/2; (xix) x−1/2, −y+3/2, −z+1/2; (xx) x, −y+3/2, z; (xxi) −x+1/2, −y, z+1/2; (xxii) −x+3/2, y−1/2, z+1/2; (xxiii) −x+3/2, −y+2, z+1/2; (xxiv) −x+1, −y+2, −z+1; (xxv) x, y+1, z; (xxvi) −x+3/2, y+1/2, z+1/2; (xxvii) x, y−1, z; (xxviii) x−1/2, y−1, −z+1/2; (xxix) −x+1/2, −y, z−1/2; (xxx) x+1, y, z; (xxxi) x+1, −y+1/2, z; (xxxii) x−1/2, −y+1/2, −z+3/2; (xxxiii) x−1/2, y, −z+3/2; (xxxiv) −x+1/2, y+1/2, z−1/2; (xxxv) x+1/2, −y+3/2, −z+1/2; (xxxvi) −x+1, y+1/2, −z+1; (xxxvii) −x+3/2, y−1/2, z−1/2; (xxxviii) x+3/2, −y+1/2, −z+1/2; (xxxix) x+3/2, y−1, −z+1/2; (xl) x+1/2, y−1, −z+1/2; (xli) x+3/2, −y+1/2, −z+3/2; (xlii) x+3/2, y−1, −z+3/2; (xliii) −x+1, y−1/2, −z; (xliv) x+3/2, y, −z+1/2; (xlv) x+1/2, y−2, −z+1/2; (xlvi) x+1/2, y−1, −z+3/2; (xlvii) x+3/2, −y+3/2, −z+1/2; (xlviii) −x+1, y+1/2, −z.