Intersubsystem chemical bonds in the misfit layer compounds (LaS)_1.13TaS₂ and (LaS)_1.14NbS₂

The modulated structures of incommensurate composite crystals (La_0.912S)_1.13TaS₂ at room temperature and of (La_0.949S)_1.14NbS₂ at T = 115 K are refined against high-resolution X-ray data. The compounds are isostructural with superspace group F′m2m(α,0,0)00s. For (LaS)_1.13TaS₂, lattice parameters of the first subsystem TaS₂ were obtained as a = 3.2922 (1), b = 5.7776 (2) and c = 23.013 (2) Å. For the second subsystem LaS, the same b and c parameters were found, but a = 5.8090 (8) Å. Refinements led to a final structure model with R = 0.036 for 4767 observed unique reflections (R = 0.023 for 2147 main reflections, R = 0.099 for 1554 first-order satellites and R = 0.112 for 1042 second-order satellites). The final model includes modulation parameters up to the second-order harmonics for the displacements of the atoms, for the occupational parameters and for the temperature parameters. A clear correlation is found between the relative positions of the subsystems, the displacement modulation, the occupational modulation and the modulation of the temperature parameters. The analysis shows that the variations in environments are resolved by correlated variations in the temperature factors. For (LaS)_1.14NbS₂, lattice parameters at T = 115 K of the NbS₂ subsystem were obtained as a = 3.3065 (4), b = 5.7960 (5) and c = 22.956 (3) Å. For the LaS subsystem, the same values for b and c were obtained, but a = 5.7983 (7) Å. Refinements led to a final structure model with R = 0.048 for 5909 observed unique reflections (R = 0.034 for 2528 main reflections, R = 0.092 for 2171 first-order satellites and R = 0.113 for 1103 second-order satellites). The final structure model is similar to that of (LaS)_1.13TaS₂. In particular, it is found that the values of the modulation parameters are almost equal and it is concluded that the modulations are independent of the temperature and the replacement of Ta with Nb, and thus represent a general mechanism of resolving the strain between the mutually incommensurate layers.

Computing details

(I)

Crystal data

La1.14NbS3.14	c = 22.9555 Å
Mr = 351.9	V = 440.02 Å^3
Orthorhombic,	Z = 4
q = 0.57025a*	F(000) = 612
a = 3.3065 Å	Mo Kα radiation, λ = 0.71073 Å
b = 5.7972 Å	µ = 14.78 mm^−1

Data collection

Unknown diffractometer	θmax = 46.0°, θmin = 1.7°
20950 measured reflections	h = −7→7
10237 independent reflections	k = −11→11
5802 reflections with 3	l = 0→45
Rint = 0.037

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0004F^2)
R[F^2 > 2σ(F^2)] = 0.048	(Δ/σ)max = 0.088
wR(F^2) = 0.086	Δρmax = 17.71 e Å^−3
S = 2.84	Δρmin = −14.05 e Å^−3
10237 reflections	Extinction correction: B-C type 1 Gaussian isotropic
60 parameters	Extinction coefficient: 0.077666

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

	x	y	z	Uiso*/Ueq
Nb1	0	−0.07665 (9)	0	0.00251 (4)
S1	0	0.2553 (1)	0.06815 (2)	0.00360 (8)
La2	0	0	0.326887 (5)	0.00921 (3)
S2	0	0.5070 (2)	0.29994 (2)	0.0082 (1)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Nb1	0.00353 (6)	0.00200 (6)	0.00201 (7)	0	0	0
S1	0.0045 (1)	0.0031 (1)	0.0032 (1)	0	0	0.0000 (1)
La2	0.01335 (6)	0.00804 (5)	0.00625 (6)	0	0	0.00069 (7)
S2	0.0129 (2)	0.0065 (2)	0.0051 (1)	0	0	−0.0015 (3)

Geometric parameters (Å, º)

Nb1—Nb1	3.3065	S1—S1	3.3369 (8)
Nb1—Nb1	3.3065	S1—S1	3.3369 (8)
Nb1—Nb1	3.3369 (6)	S1—S1	3.3369 (8)
Nb1—Nb1	3.3369 (6)	S1—S1	3.1291 (7)
Nb1—Nb1	3.3369 (6)	S1—La2	2.8276
Nb1—Nb1	3.3369 (6)	S1—La2	2.796
Nb1—S1	2.4801 (7)	S1—La2	2.796
Nb1—S1	2.4759 (4)	S1—S2	3.3612
Nb1—S1	2.4759 (4)	S1—S2	3.3528
Nb1—S1	2.4801 (7)	S1—S2	3.3528
Nb1—S1	2.4759 (4)	La2—S2	2.924 (1)
Nb1—S1	2.4759 (4)	La2—S2	3.003 (1)
S1—S1	3.3065	La2—S2	2.9647 (1)
S1—S1	3.3065	La2—S2	2.9647 (1)
S1—S1	3.3369 (8)	La2—S2	2.9115 (5)
Nb1—Nb1—Nb1	180	S1—S1—La2	126.513
Nb1—Nb1—Nb1	60.30 (1)	S1—S1—La2	74.3721
Nb1—Nb1—Nb1	60.30 (1)	S1—S1—La2	74.3721
Nb1—Nb1—Nb1	119.70 (2)	S1—S1—S2	92.1171
Nb1—Nb1—Nb1	119.70 (2)	S1—S1—S2	105.864
Nb1—Nb1—S1	90	S1—S1—S2	105.864
Nb1—Nb1—S1	48.11 (1)	S1—S1—Nb1	47.62 (1)
Nb1—Nb1—S1	131.89 (1)	S1—S1—Nb1	132.27 (2)
Nb1—Nb1—S1	90	S1—S1—Nb1	90.63 (2)
Nb1—Nb1—S1	48.11 (1)	S1—S1—S1	119.70 (2)
Nb1—Nb1—S1	131.89 (1)	S1—S1—S1	60.30 (1)
Nb1—Nb1—Nb1	180	S1—S1—S1	59.40 (1)
Nb1—Nb1—Nb1	119.70 (2)	S1—S1—S1	180
Nb1—Nb1—Nb1	119.70 (2)	S1—S1—S1	120.60 (1)
Nb1—Nb1—Nb1	60.30 (1)	S1—S1—S1	90
Nb1—Nb1—Nb1	60.30 (1)	S1—S1—La2	53.4866
Nb1—Nb1—S1	90	S1—S1—La2	105.628
Nb1—Nb1—S1	131.89 (1)	S1—S1—La2	105.628
Nb1—Nb1—S1	48.11 (1)	S1—S1—S2	87.8829
Nb1—Nb1—S1	90	S1—S1—S2	74.1358
Nb1—Nb1—S1	131.89 (1)	S1—S1—S2	74.1358
Nb1—Nb1—S1	48.11 (1)	S1—S1—Nb1	132.38 (2)
Nb1—Nb1—Nb1	60.30 (1)	S1—S1—Nb1	89.37 (2)
Nb1—Nb1—Nb1	119.70 (2)	S1—S1—Nb1	47.73 (2)
Nb1—Nb1—Nb1	120.60 (1)	S1—S1—S1	119.70 (2)
Nb1—Nb1—Nb1	59.40 (1)	S1—S1—S1	60.30 (1)
Nb1—Nb1—Nb1	180	S1—S1—S1	180
Nb1—Nb1—S1	132.38 (1)	S1—S1—S1	59.40 (1)
Nb1—Nb1—S1	47.73 (2)	S1—S1—S1	120.60 (1)
Nb1—Nb1—S1	89.37 (2)	S1—S1—S1	90
Nb1—Nb1—S1	132.38 (1)	S1—S1—La2	88.1105
Nb1—Nb1—S1	47.73 (2)	S1—S1—La2	74.3721
Nb1—Nb1—S1	89.37 (2)	S1—S1—La2	74.3721
Nb1—Nb1—Nb1	60.30 (1)	S1—S1—S2	53.7691
Nb1—Nb1—Nb1	119.70 (2)	S1—S1—S2	105.864
Nb1—Nb1—Nb1	120.60 (1)	S1—S1—S2	105.864
Nb1—Nb1—Nb1	180	S1—S1—Nb1	50.89 (2)
Nb1—Nb1—Nb1	59.40 (1)	S1—S1—Nb1	50.81 (1)
Nb1—Nb1—S1	47.62 (1)	S1—S1—Nb1	50.81 (1)
Nb1—Nb1—S1	90.63 (1)	S1—S1—S1	90
Nb1—Nb1—S1	132.27 (2)	S1—S1—S1	90
Nb1—Nb1—S1	47.62 (1)	S1—S1—S1	90
Nb1—Nb1—S1	90.63 (1)	S1—S1—S1	90
Nb1—Nb1—S1	132.27 (2)	S1—S1—S1	90
Nb1—Nb1—Nb1	119.70 (2)	S1—S1—S1	90
Nb1—Nb1—Nb1	60.30 (1)	S1—S1—La2	121.782
Nb1—Nb1—Nb1	59.40 (1)	S1—S1—La2	121.782
Nb1—Nb1—Nb1	180	S1—S1—La2	121.782
Nb1—Nb1—Nb1	120.60 (1)	S1—S1—S2	131.448
Nb1—Nb1—S1	132.38 (1)	S1—S1—S2	131.448
Nb1—Nb1—S1	89.37 (2)	S1—S1—S2	131.448
Nb1—Nb1—S1	47.73 (2)	La2—S1—Nb1	94.66 (1)
Nb1—Nb1—S1	132.38 (1)	La2—S1—Nb1	92.117
Nb1—Nb1—S1	89.37 (2)	La2—S1—Nb1	152.043
Nb1—Nb1—S1	47.73 (2)	La2—S1—S1	50.67 (1)
Nb1—Nb1—Nb1	119.70 (2)	La2—S1—S1	129.33 (1)
Nb1—Nb1—Nb1	60.30 (1)	La2—S1—S1	53.49 (1)
Nb1—Nb1—Nb1	180	La2—S1—S1	88.11 (1)
Nb1—Nb1—Nb1	59.40 (1)	La2—S1—S1	91.89 (1)
Nb1—Nb1—Nb1	120.60 (1)	La2—S1—S1	126.51 (1)
Nb1—Nb1—S1	47.62 (1)	La2—S1—S1	121.78 (1)
Nb1—Nb1—S1	132.27 (2)	La2—S1—La2	79.8006
Nb1—Nb1—S1	90.63 (1)	La2—S1—La2	79.8006
Nb1—Nb1—S1	47.62 (1)	La2—S1—S2	98.9863
Nb1—Nb1—S1	132.27 (2)	La2—S1—S2	63.2275
Nb1—Nb1—S1	90.63 (1)	La2—S1—S2	63.2275
S1—Nb1—Nb1	90	La2—S1—Nb1	124.95 (1)
S1—Nb1—Nb1	90	La2—S1—Nb1	50.54 (1)
S1—Nb1—Nb1	132.38 (1)	La2—S1—Nb1	180
S1—Nb1—Nb1	47.62 (1)	La2—S1—S1	0
S1—Nb1—Nb1	132.38 (1)	La2—S1—S1	180
S1—Nb1—Nb1	47.62 (1)	La2—S1—S1	68.99 (1)
S1—Nb1—S1	84.65 (2)	La2—S1—S1	26.19 (2)
S1—Nb1—S1	84.65 (2)	La2—S1—S1	153.81 (3)
S1—Nb1—S1	78.22 (2)	La2—S1—S1	111.01 (2)
S1—Nb1—S1	134.74 (2)	La2—S1—S1	121.78 (1)
S1—Nb1—S1	134.74 (2)	La2—S1—La2	128.773
S1—Nb1—Nb1	48.11 (1)	La2—S1—La2	68.0632
S1—Nb1—Nb1	131.89 (1)	La2—S1—S2	110.84
S1—Nb1—Nb1	47.73 (2)	La2—S1—S2	75.4607
S1—Nb1—Nb1	90.63 (1)	La2—S1—S2	75.4607
S1—Nb1—Nb1	89.37 (2)	La2—S1—Nb1	124.95 (1)
S1—Nb1—Nb1	132.27 (2)	La2—S1—Nb1	50.54 (1)
S1—Nb1—S1	84.65 (2)	La2—S1—Nb1	180
S1—Nb1—S1	83.78 (1)	La2—S1—S1	0
S1—Nb1—S1	134.74 (2)	La2—S1—S1	180
S1—Nb1—S1	78.38 (2)	La2—S1—S1	68.99 (1)
S1—Nb1—S1	133.65 (3)	La2—S1—S1	26.19 (2)
S1—Nb1—Nb1	131.89 (1)	La2—S1—S1	153.81 (3)
S1—Nb1—Nb1	48.11 (1)	La2—S1—S1	111.01 (2)
S1—Nb1—Nb1	89.37 (2)	La2—S1—S1	121.78 (1)
S1—Nb1—Nb1	132.27 (2)	La2—S1—La2	128.773
S1—Nb1—Nb1	47.73 (2)	La2—S1—La2	68.0632
S1—Nb1—Nb1	90.63 (1)	La2—S1—S2	110.84
S1—Nb1—S1	84.65 (2)	La2—S1—S2	75.4607
S1—Nb1—S1	83.78 (1)	La2—S1—S2	75.4607
S1—Nb1—S1	134.74 (2)	S2—S1—Nb1	131.69 (2)
S1—Nb1—S1	133.65 (3)	S2—S1—Nb1	82.51 (1)
S1—Nb1—S1	78.38 (2)	S2—S1—Nb1	135.72 (3)
S1—Nb1—Nb1	90	S2—S1—S1	50.67 (1)
S1—Nb1—Nb1	90	S2—S1—S1	129.33 (2)
S1—Nb1—Nb1	132.38 (1)	S2—S1—S1	87.88 (2)
S1—Nb1—Nb1	47.62 (1)	S2—S1—S1	53.77 (2)
S1—Nb1—Nb1	132.38 (1)	S2—S1—S1	126.23 (2)
S1—Nb1—Nb1	47.62 (1)	S2—S1—S1	92.12 (2)
S1—Nb1—S1	78.22 (2)	S2—S1—S1	131.45 (1)
S1—Nb1—S1	134.74 (2)	S2—S1—La2	98.9863
S1—Nb1—S1	134.74 (2)	S2—S1—La2	63.4132
S1—Nb1—S1	84.65 (2)	S2—S1—La2	63.4132
S1—Nb1—S1	84.65 (2)	S2—S1—S2	70.2574
S1—Nb1—Nb1	48.11 (1)	S2—S1—S2	70.2574
S1—Nb1—Nb1	131.89 (1)	S2—S1—Nb1	99.99 (2)
S1—Nb1—Nb1	47.73 (2)	S2—S1—Nb1	72.29 (1)
S1—Nb1—Nb1	90.63 (1)	S2—S1—Nb1	180
S1—Nb1—Nb1	89.37 (2)	S2—S1—S1	0
S1—Nb1—Nb1	132.27 (2)	S2—S1—S1	180
S1—Nb1—S1	134.74 (2)	S2—S1—S1	25.67 (3)
S1—Nb1—S1	78.38 (2)	S2—S1—S1	69.23 (2)
S1—Nb1—S1	133.65 (3)	S2—S1—S1	110.77 (2)
S1—Nb1—S1	84.65 (2)	S2—S1—S1	154.33 (4)
S1—Nb1—S1	83.78 (1)	S2—S1—S1	131.45 (1)
S1—Nb1—Nb1	131.89 (1)	S2—S1—La2	110.662
S1—Nb1—Nb1	48.11 (1)	S2—S1—La2	75.4607
S1—Nb1—Nb1	89.37 (2)	S2—S1—La2	75.4607
S1—Nb1—Nb1	132.27 (2)	S2—S1—S2	117.743
S1—Nb1—Nb1	47.73 (2)	S2—S1—S2	57.5068
S1—Nb1—Nb1	90.63 (1)	S2—S1—Nb1	99.99 (2)
S1—Nb1—S1	134.74 (2)	S2—S1—Nb1	72.29 (1)
S1—Nb1—S1	133.65 (3)	S2—S1—Nb1	180
S1—Nb1—S1	78.38 (2)	S2—S1—S1	0
S1—Nb1—S1	84.65 (2)	S2—S1—S1	180
S1—Nb1—S1	83.78 (1)	S2—S1—S1	25.67 (3)
S1—S1—Nb1	90	S2—S1—S1	69.23 (2)
S1—S1—Nb1	48.11 (1)	S2—S1—S1	110.77 (2)
S1—S1—Nb1	131.89 (2)	S2—S1—S1	154.33 (4)
S1—S1—S1	180	S2—S1—S1	131.45 (1)
S1—S1—S1	60.30 (1)	S2—S1—La2	110.662
S1—S1—S1	60.30 (1)	S2—S1—La2	75.4607
S1—S1—S1	119.70 (2)	S2—S1—La2	75.4607
S1—S1—S1	119.70 (2)	S2—S1—S2	117.743
S1—S1—S1	90	S2—S1—S2	57.5068
S1—S1—La2	129.328	S2—La2—S1	115.317
S1—S1—La2	90	S2—La2—S1	115.317
S1—S1—La2	90	S2—La2—S1	115.317
S1—S1—S2	129.328	S2—La2—S1	78.9492
S1—S1—S2	90	S2—La2—S1	78.9492
S1—S1—S2	90	S2—La2—S2	155.90 (2)
S1—S1—Nb1	90	S2—La2—S2	88.23 (2)
S1—S1—Nb1	131.89 (2)	S2—La2—S2	88.23 (2)
S1—S1—Nb1	48.11 (1)	S2—La2—S2	78.58 (3)
S1—S1—S1	180	S2—La2—S1	70.9178
S1—S1—S1	119.70 (2)	S2—La2—S1	70.9178
S1—S1—S1	119.70 (2)	S2—La2—S1	70.9178
S1—S1—S1	60.30 (1)	S2—La2—S1	130.337
S1—S1—S1	60.30 (1)	S2—La2—S1	130.337
S1—S1—S1	90	S2—La2—S2	155.90 (2)
S1—S1—La2	50.6718	S2—La2—S2	86.77 (2)
S1—S1—La2	90	S2—La2—S2	86.77 (2)
S1—S1—La2	90	S2—La2—S2	77.32 (2)
S1—S1—S2	50.6718	S2—La2—S1	136.141
S1—S1—S2	90	S2—La2—S1	136.141
S1—S1—S2	90	S2—La2—S1	136.141
S1—S1—Nb1	47.62 (1)	S2—La2—S1	100.33
S1—S1—Nb1	90.63 (2)	S2—La2—S1	100.33
S1—S1—Nb1	132.27 (2)	S2—La2—S2	88.23 (2)
S1—S1—S1	60.30 (1)	S2—La2—S2	86.77 (2)
S1—S1—S1	119.70 (2)	S2—La2—S2	155.86 (1)
S1—S1—S1	120.60 (1)	S2—La2—S2	77.94 (1)
S1—S1—S1	59.40 (1)	S2—La2—S1	67.0769
S1—S1—S1	180	S2—La2—S1	67.0769
S1—S1—S1	90	S2—La2—S1	67.0769
S1—S1—La2	91.8895	S2—La2—S1	100.33
S1—S1—La2	105.628	S2—La2—S1	100.33
S1—S1—La2	105.628	S2—La2—S2	88.23 (2)
S1—S1—S2	126.231	S2—La2—S2	86.77 (2)
S1—S1—S2	74.1358	S2—La2—S2	155.86 (1)
S1—S1—S2	74.1358	S2—La2—S2	77.94 (1)
S1—S1—Nb1	132.38 (2)	S2—La2—S1	145.125
S1—S1—Nb1	47.73 (2)	S2—La2—S1	145.125
S1—S1—Nb1	89.37 (2)	S2—La2—S1	145.125
S1—S1—S1	60.30 (1)	S2—La2—S1	146.532
S1—S1—S1	119.70 (2)	S2—La2—S1	146.532
S1—S1—S1	120.60 (1)	S2—La2—S2	78.58 (3)
S1—S1—S1	180	S2—La2—S2	77.32 (2)
S1—S1—S1	59.40 (1)	S2—La2—S2	77.94 (1)
S1—S1—S1	90	S2—La2—S2	77.94 (1)

(II)

Crystal data

TaLa1.13S3.13	c = 23.013 (2) Å
Mr = 438.3	V = 437.74 (4) Å^3
Orthorhombic,	Z = 4
q = 0.56674a*	F(000) = 728
a = 3.2923 (1) Å	Mo Kα radiation, λ = 0.71073 Å
b = 5.7776 (2) Å	µ = 37.11 mm^−1

Data collection

Unknown diffractometer	θmax = 45.0°, θmin = 1.7°
17900 measured reflections	h = −7→7
9012 independent reflections	k = −11→10
4743 reflections with 3	l = 0→45
Rint = 0.016

Refinement

Refinement on F	66 parameters
R[F^2 > 2σ(F^2)] = 0.036	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.000324F^2)
wR(F^2) = 0.072	(Δ/σ)max = 0.067
S = 2.48	Extinction correction: B-C type 1 Gaussian isotropic
9012 reflections	Extinction coefficient: 0.051128

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

	x	y	z	Uiso*/Ueq
Ta1	0	−0.0744 (2)	0	0.00449 (3)
S1	0	0.2572 (2)	0.06801 (4)	0.0059 (2)
La2	0	0	0.327049 (7)	0.01523 (5)
S2	0	0.5029 (4)	0.29978 (3)	0.0148 (1)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ta1	0.00510 (6)	0.00356 (6)	0.00482 (6)	0	0	0
S1	0.0065 (3)	0.0049 (3)	0.0063 (3)	0	0	−0.0001 (2)
La2	0.02397 (9)	0.01243 (8)	0.00930 (7)	0	0	0.0002 (1)
S2	0.0227 (3)	0.0115 (2)	0.0103 (2)	0	0	−0.0023 (6)

Geometric parameters (Å, º)

Ta1—Ta1	3.2923	S1—S1	3.325 (2)
Ta1—Ta1	3.2923	S1—S1	3.325 (2)
Ta1—Ta1	3.325 (1)	S1—S1	3.325 (2)
Ta1—Ta1	3.325 (1)	S1—S1	3.130 (1)
Ta1—Ta1	3.325 (1)	S1—La2	2.8355
Ta1—Ta1	3.325 (1)	S1—La2	2.7929
Ta1—S1	2.474 (1)	S1—La2	2.7929
Ta1—S1	2.4712 (9)	S1—S2	3.3574
Ta1—S1	2.4712 (9)	S1—S2	3.3789
Ta1—S1	2.474 (1)	S1—S2	3.3789
Ta1—S1	2.4712 (9)	La2—S2	2.940 (2)
Ta1—S1	2.4712 (9)	La2—S2	2.972 (2)
S1—S1	3.2923	La2—S2	2.9717 (1)
S1—S1	3.2923	La2—S2	2.9717 (1)
S1—S1	3.325 (2)	La2—S2	2.9187 (6)
Ta1—Ta1—Ta1	180	S1—S1—La2	126.699
Ta1—Ta1—Ta1	60.32 (2)	S1—S1—La2	74.5197
Ta1—Ta1—Ta1	60.32 (2)	S1—S1—La2	74.5197
Ta1—Ta1—Ta1	119.68 (3)	S1—S1—S2	92.5706
Ta1—Ta1—Ta1	119.68 (3)	S1—S1—S2	106.234
Ta1—Ta1—S1	90	S1—S1—S2	106.234
Ta1—Ta1—S1	48.23 (2)	S1—S1—Ta1	47.72 (3)
Ta1—Ta1—S1	131.77 (2)	S1—S1—Ta1	132.22 (5)
Ta1—Ta1—S1	90	S1—S1—Ta1	90.71 (3)
Ta1—Ta1—S1	48.23 (2)	S1—S1—S1	119.68 (4)
Ta1—Ta1—S1	131.77 (2)	S1—S1—S1	60.32 (3)
Ta1—Ta1—Ta1	180	S1—S1—S1	59.35 (3)
Ta1—Ta1—Ta1	119.68 (3)	S1—S1—S1	180
Ta1—Ta1—Ta1	119.68 (3)	S1—S1—S1	120.65 (2)
Ta1—Ta1—Ta1	60.32 (2)	S1—S1—S1	90
Ta1—Ta1—Ta1	60.32 (2)	S1—S1—La2	53.3014
Ta1—Ta1—S1	90	S1—S1—La2	105.48
Ta1—Ta1—S1	131.77 (2)	S1—S1—La2	105.48
Ta1—Ta1—S1	48.23 (2)	S1—S1—S2	87.4294
Ta1—Ta1—S1	90	S1—S1—S2	73.7661
Ta1—Ta1—S1	131.77 (2)	S1—S1—S2	73.7661
Ta1—Ta1—S1	48.23 (2)	S1—S1—Ta1	132.28 (3)
Ta1—Ta1—Ta1	60.32 (2)	S1—S1—Ta1	89.29 (4)
Ta1—Ta1—Ta1	119.68 (3)	S1—S1—Ta1	47.78 (3)
Ta1—Ta1—Ta1	120.65 (1)	S1—S1—S1	119.68 (4)
Ta1—Ta1—Ta1	59.35 (2)	S1—S1—S1	60.32 (3)
Ta1—Ta1—Ta1	180	S1—S1—S1	180
Ta1—Ta1—S1	132.28 (2)	S1—S1—S1	59.35 (3)
Ta1—Ta1—S1	47.78 (3)	S1—S1—S1	120.65 (2)
Ta1—Ta1—S1	89.29 (4)	S1—S1—S1	90
Ta1—Ta1—S1	132.28 (2)	S1—S1—La2	88.1549
Ta1—Ta1—S1	47.78 (3)	S1—S1—La2	74.5197
Ta1—Ta1—S1	89.29 (4)	S1—S1—La2	74.5197
Ta1—Ta1—Ta1	60.32 (2)	S1—S1—S2	54.2003
Ta1—Ta1—Ta1	119.68 (3)	S1—S1—S2	106.234
Ta1—Ta1—Ta1	120.65 (1)	S1—S1—S2	106.234
Ta1—Ta1—Ta1	180	S1—S1—Ta1	50.75 (3)
Ta1—Ta1—Ta1	59.35 (2)	S1—S1—Ta1	50.70 (2)
Ta1—Ta1—S1	47.72 (2)	S1—S1—Ta1	50.70 (2)
Ta1—Ta1—S1	90.71 (3)	S1—S1—S1	90
Ta1—Ta1—S1	132.22 (4)	S1—S1—S1	90
Ta1—Ta1—S1	47.72 (2)	S1—S1—S1	90
Ta1—Ta1—S1	90.71 (3)	S1—S1—S1	90
Ta1—Ta1—S1	132.22 (4)	S1—S1—S1	90
Ta1—Ta1—Ta1	119.68 (3)	S1—S1—S1	90
Ta1—Ta1—Ta1	60.32 (2)	S1—S1—La2	121.926
Ta1—Ta1—Ta1	59.35 (2)	S1—S1—La2	121.926
Ta1—Ta1—Ta1	180	S1—S1—La2	121.926
Ta1—Ta1—Ta1	120.65 (1)	S1—S1—S2	131.78
Ta1—Ta1—S1	132.28 (2)	S1—S1—S2	131.78
Ta1—Ta1—S1	89.29 (4)	S1—S1—S2	131.78
Ta1—Ta1—S1	47.78 (3)	La2—S1—Ta1	94.74 (3)
Ta1—Ta1—S1	132.28 (2)	La2—S1—Ta1	92.26 (1)
Ta1—Ta1—S1	89.29 (4)	La2—S1—Ta1	152.47 (1)
Ta1—Ta1—S1	47.78 (3)	La2—S1—S1	50.50 (2)
Ta1—Ta1—Ta1	119.68 (3)	La2—S1—S1	129.50 (3)
Ta1—Ta1—Ta1	60.32 (2)	La2—S1—S1	53.30 (2)
Ta1—Ta1—Ta1	180	La2—S1—S1	88.15 (2)
Ta1—Ta1—Ta1	59.35 (2)	La2—S1—S1	91.85 (3)
Ta1—Ta1—Ta1	120.65 (1)	La2—S1—S1	126.70 (3)
Ta1—Ta1—S1	47.72 (2)	La2—S1—S1	121.93 (2)
Ta1—Ta1—S1	132.22 (4)	La2—S1—La2	79.6476
Ta1—Ta1—S1	90.71 (3)	La2—S1—La2	79.6476
Ta1—Ta1—S1	47.72 (2)	La2—S1—S2	98.8206
Ta1—Ta1—S1	132.22 (4)	La2—S1—S2	62.8039
Ta1—Ta1—S1	90.71 (3)	La2—S1—S2	62.8039
S1—Ta1—Ta1	90	La2—S1—Ta1	124.92 (2)
S1—Ta1—Ta1	90	La2—S1—Ta1	50.70 (1)
S1—Ta1—Ta1	132.28 (2)	La2—S1—Ta1	180
S1—Ta1—Ta1	47.72 (2)	La2—S1—S1	0
S1—Ta1—Ta1	132.28 (2)	La2—S1—S1	180
S1—Ta1—Ta1	47.72 (2)	La2—S1—S1	68.72 (2)
S1—Ta1—S1	84.50 (4)	La2—S1—S1	26.27 (3)
S1—Ta1—S1	84.50 (4)	La2—S1—S1	153.73 (7)
S1—Ta1—S1	78.50 (5)	La2—S1—S1	111.28 (4)
S1—Ta1—S1	134.89 (3)	La2—S1—S1	121.93 (2)
S1—Ta1—S1	134.89 (3)	La2—S1—La2	129.005
S1—Ta1—Ta1	48.23 (2)	La2—S1—La2	68.0356
S1—Ta1—Ta1	131.77 (2)	La2—S1—S2	111.178
S1—Ta1—Ta1	47.78 (3)	La2—S1—S2	75.3155
S1—Ta1—Ta1	90.71 (3)	La2—S1—S2	75.3155
S1—Ta1—Ta1	89.29 (4)	La2—S1—Ta1	124.92 (2)
S1—Ta1—Ta1	132.22 (4)	La2—S1—Ta1	50.70 (1)
S1—Ta1—S1	84.50 (4)	La2—S1—Ta1	180
S1—Ta1—S1	83.54 (3)	La2—S1—S1	0
S1—Ta1—S1	134.89 (3)	La2—S1—S1	180
S1—Ta1—S1	78.60 (3)	La2—S1—S1	68.72 (2)
S1—Ta1—S1	133.62 (6)	La2—S1—S1	26.27 (3)
S1—Ta1—Ta1	131.77 (2)	La2—S1—S1	153.73 (7)
S1—Ta1—Ta1	48.23 (2)	La2—S1—S1	111.28 (4)
S1—Ta1—Ta1	89.29 (4)	La2—S1—S1	121.93 (2)
S1—Ta1—Ta1	132.22 (4)	La2—S1—La2	129.005
S1—Ta1—Ta1	47.78 (3)	La2—S1—La2	68.0356
S1—Ta1—Ta1	90.71 (3)	La2—S1—S2	111.178
S1—Ta1—S1	84.50 (4)	La2—S1—S2	75.3155
S1—Ta1—S1	83.54 (3)	La2—S1—S2	75.3155
S1—Ta1—S1	134.89 (3)	S2—S1—Ta1	131.47 (3)
S1—Ta1—S1	133.62 (6)	S2—S1—Ta1	82.87 (2)
S1—Ta1—S1	78.60 (3)	S2—S1—Ta1	136.33 (5)
S1—Ta1—Ta1	90	S2—S1—S1	50.50 (2)
S1—Ta1—Ta1	90	S2—S1—S1	129.50 (3)
S1—Ta1—Ta1	132.28 (2)	S2—S1—S1	87.43 (3)
S1—Ta1—Ta1	47.72 (2)	S2—S1—S1	54.20 (3)
S1—Ta1—Ta1	132.28 (2)	S2—S1—S1	125.80 (4)
S1—Ta1—Ta1	47.72 (2)	S2—S1—S1	92.57 (4)
S1—Ta1—S1	78.50 (5)	S2—S1—S1	131.78 (2)
S1—Ta1—S1	134.89 (3)	S2—S1—La2	98.8206
S1—Ta1—S1	134.89 (3)	S2—S1—La2	63.3958
S1—Ta1—S1	84.50 (4)	S2—S1—La2	63.3958
S1—Ta1—S1	84.50 (4)	S2—S1—S2	69.8851
S1—Ta1—Ta1	48.23 (2)	S2—S1—S2	69.8851
S1—Ta1—Ta1	131.77 (2)	S2—S1—Ta1	99.93 (4)
S1—Ta1—Ta1	47.78 (3)	S2—S1—Ta1	72.62 (2)
S1—Ta1—Ta1	90.71 (3)	S2—S1—Ta1	180
S1—Ta1—Ta1	89.29 (4)	S2—S1—S1	0
S1—Ta1—Ta1	132.22 (4)	S2—S1—S1	180
S1—Ta1—S1	134.89 (3)	S2—S1—S1	24.58 (5)
S1—Ta1—S1	78.60 (3)	S2—S1—S1	69.50 (3)
S1—Ta1—S1	133.62 (6)	S2—S1—S1	110.50 (5)
S1—Ta1—S1	84.50 (4)	S2—S1—S1	155.42 (9)
S1—Ta1—S1	83.54 (3)	S2—S1—S1	131.78 (2)
S1—Ta1—Ta1	131.77 (2)	S2—S1—La2	110.613
S1—Ta1—Ta1	48.23 (2)	S2—S1—La2	75.3155
S1—Ta1—Ta1	89.29 (4)	S2—S1—La2	75.3155
S1—Ta1—Ta1	132.22 (4)	S2—S1—S2	117.723
S1—Ta1—Ta1	47.78 (3)	S2—S1—S2	56.8081
S1—Ta1—Ta1	90.71 (3)	S2—S1—Ta1	99.93 (4)
S1—Ta1—S1	134.89 (3)	S2—S1—Ta1	72.62 (2)
S1—Ta1—S1	133.62 (6)	S2—S1—Ta1	180
S1—Ta1—S1	78.60 (3)	S2—S1—S1	0
S1—Ta1—S1	84.50 (4)	S2—S1—S1	180
S1—Ta1—S1	83.54 (3)	S2—S1—S1	24.58 (5)
S1—S1—Ta1	90	S2—S1—S1	69.50 (3)
S1—S1—Ta1	48.23 (2)	S2—S1—S1	110.50 (5)
S1—S1—Ta1	131.77 (4)	S2—S1—S1	155.42 (9)
S1—S1—S1	180	S2—S1—S1	131.78 (2)
S1—S1—S1	60.32 (3)	S2—S1—La2	110.613
S1—S1—S1	60.32 (3)	S2—S1—La2	75.3155
S1—S1—S1	119.68 (4)	S2—S1—La2	75.3155
S1—S1—S1	119.68 (4)	S2—S1—S2	117.723
S1—S1—S1	90	S2—S1—S2	56.8081
S1—S1—La2	129.497	S2—La2—S1	115.517
S1—S1—La2	90	S2—La2—S1	115.517
S1—S1—La2	90	S2—La2—S1	115.517
S1—S1—S2	129.497	S2—La2—S1	79.2093
S1—S1—S2	90	S2—La2—S1	79.2093
S1—S1—S2	90	S2—La2—S2	155.48 (2)
S1—S1—Ta1	90	S2—La2—S2	87.73 (4)
S1—S1—Ta1	131.77 (4)	S2—La2—S2	87.73 (4)
S1—S1—Ta1	48.23 (2)	S2—La2—S2	78.00 (4)
S1—S1—S1	180	S2—La2—S1	71.1616
S1—S1—S1	119.68 (4)	S2—La2—S1	71.1616
S1—S1—S1	119.68 (4)	S2—La2—S1	71.1616
S1—S1—S1	60.32 (3)	S2—La2—S1	130.13
S1—S1—S1	60.32 (3)	S2—La2—S1	130.13
S1—S1—S1	90	S2—La2—S2	155.48 (2)
S1—S1—La2	50.5028	S2—La2—S2	87.13 (4)
S1—S1—La2	90	S2—La2—S2	87.13 (4)
S1—S1—La2	90	S2—La2—S2	77.49 (4)
S1—S1—S2	50.5028	S2—La2—S1	136.318
S1—S1—S2	90	S2—La2—S1	136.318
S1—S1—S2	90	S2—La2—S1	136.318
S1—S1—Ta1	47.72 (3)	S2—La2—S1	100.22
S1—S1—Ta1	90.71 (3)	S2—La2—S1	100.22
S1—S1—Ta1	132.22 (5)	S2—La2—S2	87.73 (4)
S1—S1—S1	60.32 (3)	S2—La2—S2	87.13 (4)
S1—S1—S1	119.68 (4)	S2—La2—S2	155.60 (2)
S1—S1—S1	120.65 (2)	S2—La2—S2	77.81 (1)
S1—S1—S1	59.35 (3)	S2—La2—S1	67.7074
S1—S1—S1	180	S2—La2—S1	67.7074
S1—S1—S1	90	S2—La2—S1	67.7074
S1—S1—La2	91.8451	S2—La2—S1	100.22
S1—S1—La2	105.48	S2—La2—S1	100.22
S1—S1—La2	105.48	S2—La2—S2	87.73 (4)
S1—S1—S2	125.8	S2—La2—S2	87.13 (4)
S1—S1—S2	73.7661	S2—La2—S2	155.60 (2)
S1—S1—S2	73.7661	S2—La2—S2	77.81 (1)
S1—S1—Ta1	132.28 (3)	S2—La2—S1	145.539
S1—S1—Ta1	47.78 (3)	S2—La2—S1	145.539
S1—S1—Ta1	89.29 (4)	S2—La2—S1	145.539
S1—S1—S1	60.32 (3)	S2—La2—S1	146.111
S1—S1—S1	119.68 (4)	S2—La2—S1	146.111
S1—S1—S1	120.65 (2)	S2—La2—S2	78.00 (4)
S1—S1—S1	180	S2—La2—S2	77.49 (4)
S1—S1—S1	59.35 (3)	S2—La2—S2	77.81 (1)
S1—S1—S1	90	S2—La2—S2	77.81 (1)