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During the systematic investigation of the tin-rich side of the Tb–Sn binary system temperatures of non-variant transformations were established. The crystal structure of βTb3Sn7 was determined for the first time from single-crystal diffraction data. Parameters of the unit cell have been determined previously by Manfrinetti & Palenzona [(1993), J. Alloys Compd. 201, 43–47], but the structure was not solved until now. The compound belongs to a new structure type with space group Pmmm. The unit cell contains two split positions: Sn7 (Wyckoff 1a), Sn7A (Wyckoff 2q) and Sn8 (Wyckoff 1d), Sn8A (Wyckoff 2s). Structures of both α- and β-modifications of Tb3Sn7 can be described as close packing of the coordination polyhedra of Tb atoms. In turn these polyhedra can be constructed of fragments of simple AuCu3 and CsCl types.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052519213024378/dk5011sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052519213024378/dk5011Isup2.hkl
Contains datablock I

Experimental top

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 1.

Results and discussion top

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2004); cell refinement: CrysAlis CCD (Oxford Diffraction, 2004); data reduction: CrysAlis RED (Oxford Diffraction, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Diamond (Brandenburg, 1999); software used to prepare material for publication: SHELX97 (Sheldrick, 1997).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
beta-triterbium heptastannide top
Crystal data top
Sn6.97Tb3F(000) = 1087.0
Mr = 1304.2Dx = 8.456 Mg m3
Orthorhombic, PmmmMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2 2Cell parameters from 508 reflections
a = 4.3352 (1) Åθ = 2.3–27.4°
b = 4.4251 (1) ŵ = 37.01 mm1
c = 26.7006 (9) ÅT = 293 K
V = 512.22 (2) Å3Irregularly shaped, metallic dark grey
Z = 20.08 × 0.07 × 0.01 mm
Data collection top
Xcalibur Oxford Diffraction
diffractometer
762 independent reflections
Radiation source: fine-focus sealed tube508 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.051
Detector resolution: 0 pixels mm-1θmax = 27.4°, θmin = 2.3°
ω scansh = 55
Absorption correction: analytical
CrysAlis RED (Oxford Diffraction, 2005)
k = 55
Tmin = 0.089, Tmax = 0.598l = 3434
4684 measured reflections
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.028Secondary atom site location: difference Fourier map
wR(F2) = 0.088 w = 1/[σ2(Fo2) + (0.0215P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.07(Δ/σ)max < 0.001
762 reflectionsΔρmax = 1.93 e Å3
49 parametersΔρmin = 2.19 e Å3
Crystal data top
Sn6.97Tb3V = 512.22 (2) Å3
Mr = 1304.2Z = 2
Orthorhombic, PmmmMo Kα radiation
a = 4.3352 (1) ŵ = 37.01 mm1
b = 4.4251 (1) ÅT = 293 K
c = 26.7006 (9) Å0.08 × 0.07 × 0.01 mm
Data collection top
Xcalibur Oxford Diffraction
diffractometer
762 independent reflections
Absorption correction: analytical
CrysAlis RED (Oxford Diffraction, 2005)
508 reflections with I > 2σ(I)
Tmin = 0.089, Tmax = 0.598Rint = 0.051
4684 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.02849 parameters
wR(F2) = 0.0880 restraints
S = 1.07Δρmax = 1.93 e Å3
762 reflectionsΔρmin = 2.19 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Tb10.50000.50000.00000.0228 (6)
Tb20.00000.50000.50000.0209 (5)
Tb30.50000.50000.39449 (6)0.0219 (4)
Tb40.00000.00000.19732 (6)0.0248 (4)
Sn10.00000.00000.40015 (8)0.0369 (9)
Sn20.50000.50000.20214 (11)0.0403 (8)
Sn30.50000.00000.29131 (10)0.0391 (8)
Sn40.00000.50000.09758 (9)0.0391 (9)
Sn50.00000.50000.28940 (11)0.0462 (8)
Sn60.50000.00000.10357 (9)0.0337 (7)
Sn70.00000.00000.00000.023 (13)*0.12 (4)
Sn7A0.00000.00000.0180 (5)0.042 (3)*0.43 (3)
Sn8A0.50000.00000.4841 (9)0.041 (4)*0.36 (4)
Sn80.50000.00000.50000.049 (9)*0.24 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Tb10.0218 (12)0.0218 (12)0.0249 (10)0.0000.0000.000
Tb20.0184 (10)0.0184 (10)0.0258 (10)0.0000.0000.000
Tb30.0207 (8)0.0205 (8)0.0245 (6)0.0000.0000.000
Tb40.0219 (8)0.0215 (8)0.0310 (7)0.0000.0000.000
Sn10.0324 (17)0.0315 (17)0.0469 (17)0.0000.0000.000
Sn20.0405 (17)0.0397 (17)0.0408 (13)0.0000.0000.000
Sn30.0409 (18)0.0404 (18)0.0359 (13)0.0000.0000.000
Sn40.033 (2)0.032 (2)0.0521 (18)0.0000.0000.000
Sn50.0429 (17)0.0419 (16)0.0537 (15)0.0000.0000.000
Sn60.0332 (15)0.0325 (14)0.0353 (11)0.0000.0000.000
Geometric parameters (Å, º) top
Tb1—Sn7i3.0974Sn2—Sn5iii3.182 (3)
Tb1—Sn73.0974Sn2—Sn53.182 (3)
Tb1—Sn7ii3.0974Sn2—Sn3ii3.250 (3)
Tb1—Sn7iii3.0974Sn2—Sn33.250 (3)
Tb1—Sn7Ai3.134 (2)Sn3—Sn5xv3.0978 (1)
Tb1—Sn7Aiv3.134 (2)Sn3—Sn5iii3.0978 (1)
Tb1—Sn7A3.134 (2)Sn3—Sn5xvi3.0978 (1)
Tb1—Sn7Av3.134 (2)Sn3—Sn53.0978 (1)
Tb1—Sn7Aii3.134 (2)Sn3—Sn2xv3.250 (3)
Tb1—Sn7Aiii3.134 (2)Sn3—Tb4iii3.316 (2)
Tb1—Sn7Avi3.134 (2)Sn3—Tb3xv3.534 (2)
Tb1—Sn7Avii3.134 (2)Sn4—Sn7A3.068 (10)
Tb2—Sn8ii3.0974Sn4—Sn7Aii3.068 (10)
Tb2—Sn8viii3.0974Sn4—Sn6ii3.1015 (2)
Tb2—Sn8ix3.0974Sn4—Sn6viii3.1015 (2)
Tb2—Sn83.0974Sn4—Sn63.1015 (2)
Tb2—Sn8Ax3.126 (3)Sn4—Sn6ix3.1015 (2)
Tb2—Sn8Aviii3.126 (3)Sn4—Tb1viii3.3892 (18)
Tb2—Sn8Axi3.126 (3)Sn4—Tb4ii3.462 (3)
Tb2—Sn8Aii3.126 (3)Sn5—Sn3ii3.0978 (1)
Tb2—Sn8Axii3.126 (3)Sn5—Sn3viii3.0978 (10)
Tb2—Sn8Axiii3.126 (3)Sn5—Sn3ix3.0978 (10)
Tb2—Sn8A3.126 (3)Sn5—Sn2viii3.182 (3)
Tb2—Sn8Aix3.126 (3)Sn5—Tb4ii3.308 (3)
Tb3—Sn1i3.1011 (2)Sn5—Tb3viii3.546 (3)
Tb3—Sn13.1011 (2)Sn6—Sn4xv3.1015 (2)
Tb3—Sn1ii3.1011 (2)Sn6—Sn4iii3.1015 (2)
Tb3—Sn1iii3.1011 (2)Sn6—Sn4xvi3.1015 (2)
Tb3—Sn8Aii3.259 (17)Sn6—Sn7A3.150 (10)
Tb3—Sn8A3.259 (17)Sn6—Sn7Aiii3.150 (10)
Tb3—Sn33.534 (2)Sn6—Tb4iii3.3111 (19)
Tb3—Sn3ii3.534 (2)Sn6—Tb1xv3.5416 (18)
Tb3—Sn53.546 (3)Sn7—Sn7Aiv0.480 (14)
Tb3—Sn5iii3.546 (3)Sn7—Tb1xiv3.0974
Tb3—Tb2iii3.5545 (12)Sn7—Tb1xv3.0974
Tb4—Sn23.1001 (2)Sn7—Tb1viii3.0974
Tb4—Sn2xiv3.1001 (2)Sn7A—Sn7Aiv0.96 (3)
Tb4—Sn2viii3.1001 (2)Sn7A—Sn4xv3.068 (10)
Tb4—Sn2xv3.1001 (2)Sn7A—Tb1xiv3.134 (2)
Tb4—Sn53.308 (3)Sn7A—Tb1xv3.134 (2)
Tb4—Sn5xv3.308 (3)Sn7A—Tb1viii3.134 (2)
Tb4—Sn6viii3.3111 (19)Sn7A—Sn6viii3.150 (10)
Tb4—Sn63.3111 (19)Sn8A—Sn8Axiii0.85 (5)
Tb4—Sn33.316 (2)Sn8A—Sn1iii3.118 (17)
Tb4—Sn3viii3.316 (2)Sn8A—Tb2iii3.126 (3)
Tb4—Sn4xv3.462 (3)Sn8A—Tb2xv3.126 (3)
Tb4—Sn43.462 (3)Sn8A—Tb2xvi3.126 (3)
Sn1—Tb3xiv3.1011 (2)Sn8A—Tb3xv3.259 (17)
Sn1—Tb3viii3.1011 (2)Sn8—Sn8Axiii0.42 (2)
Sn1—Tb3xv3.1011 (2)Sn8—Tb2iii3.0974
Sn1—Sn8A3.118 (17)Sn8—Tb2xv3.0974
Sn1—Sn8Aviii3.118 (17)Sn8—Tb2xvi3.0974
Sn1—Tb2xv3.4645 (17)Sn8—Tb3xv3.5821 (12)
Sn2—Tb4i3.1001 (2)Sn8—Tb3x3.5821 (12)
Sn2—Tb4ii3.1001 (2)Sn8—Tb3xiii3.5821 (12)
Sn2—Tb4iii3.1001 (2)
Sn7i—Tb1—Sn7180.0Tb4ii—Sn2—Sn3ii62.91 (4)
Sn7i—Tb1—Sn7ii88.824 (2)Tb4iii—Sn2—Sn3ii121.08 (8)
Sn7—Tb1—Sn7ii91.176 (2)Sn5iii—Sn2—Sn3ii57.57 (5)
Sn7i—Tb1—Sn7iii91.176 (2)Sn5—Sn2—Sn3ii57.57 (5)
Sn7—Tb1—Sn7iii88.824 (2)Tb4—Sn2—Sn362.91 (4)
Sn7ii—Tb1—Sn7iii180.0Tb4i—Sn2—Sn3121.08 (8)
Sn7i—Tb1—Sn7Ai8.8 (3)Tb4ii—Sn2—Sn3121.08 (8)
Sn7—Tb1—Sn7Ai171.2 (3)Tb4iii—Sn2—Sn362.91 (4)
Sn7ii—Tb1—Sn7Ai88.838 (2)Sn5iii—Sn2—Sn357.57 (5)
Sn7iii—Tb1—Sn7Ai91.162 (2)Sn5—Sn2—Sn357.57 (5)
Sn7i—Tb1—Sn7Aiv171.2 (3)Sn3ii—Sn2—Sn385.80 (11)
Sn7—Tb1—Sn7Aiv8.8 (3)Sn5xv—Sn3—Sn5iii178.12 (18)
Sn7ii—Tb1—Sn7Aiv91.162 (2)Sn5xv—Sn3—Sn5xvi88.809 (4)
Sn7iii—Tb1—Sn7Aiv88.838 (2)Sn5iii—Sn3—Sn5xvi91.160 (4)
Sn7Ai—Tb1—Sn7Aiv180.0Sn5xv—Sn3—Sn591.160 (4)
Sn7i—Tb1—Sn7A171.2 (3)Sn5iii—Sn3—Sn588.809 (4)
Sn7—Tb1—Sn7A8.8 (3)Sn5xvi—Sn3—Sn5178.12 (18)
Sn7ii—Tb1—Sn7A91.162 (2)Sn5xv—Sn3—Sn2xv60.12 (6)
Sn7iii—Tb1—Sn7A88.838 (2)Sn5iii—Sn3—Sn2xv118.30 (10)
Sn7Ai—Tb1—Sn7A162.4 (5)Sn5xvi—Sn3—Sn2xv60.12 (6)
Sn7Aiv—Tb1—Sn7A17.6 (5)Sn5—Sn3—Sn2xv118.30 (10)
Sn7i—Tb1—Sn7Av8.8 (3)Sn5xv—Sn3—Sn2118.30 (10)
Sn7—Tb1—Sn7Av171.2 (3)Sn5iii—Sn3—Sn260.12 (6)
Sn7ii—Tb1—Sn7Av88.838 (2)Sn5xvi—Sn3—Sn2118.30 (10)
Sn7iii—Tb1—Sn7Av91.162 (2)Sn5—Sn3—Sn260.12 (6)
Sn7Ai—Tb1—Sn7Av17.6 (5)Sn2xv—Sn3—Sn285.80 (11)
Sn7Aiv—Tb1—Sn7Av162.4 (5)Sn5xv—Sn3—Tb461.98 (6)
Sn7A—Tb1—Sn7Av180.0 (5)Sn5iii—Sn3—Tb4116.42 (9)
Sn7i—Tb1—Sn7Aii88.838 (2)Sn5xvi—Sn3—Tb4116.42 (9)
Sn7—Tb1—Sn7Aii91.162 (2)Sn5—Sn3—Tb461.98 (6)
Sn7ii—Tb1—Sn7Aii8.8 (3)Sn2xv—Sn3—Tb456.33 (5)
Sn7iii—Tb1—Sn7Aii171.2 (3)Sn2—Sn3—Tb456.33 (5)
Sn7Ai—Tb1—Sn7Aii87.51 (7)Sn5xv—Sn3—Tb4iii116.42 (9)
Sn7Aiv—Tb1—Sn7Aii92.49 (7)Sn5iii—Sn3—Tb4iii61.98 (6)
Sn7A—Tb1—Sn7Aii89.81 (8)Sn5xvi—Sn3—Tb4iii61.98 (6)
Sn7Av—Tb1—Sn7Aii90.19 (8)Sn5—Sn3—Tb4iii116.42 (9)
Sn7i—Tb1—Sn7Aiii91.162 (2)Sn2xv—Sn3—Tb4iii56.33 (5)
Sn7—Tb1—Sn7Aiii88.838 (2)Sn2—Sn3—Tb4iii56.33 (5)
Sn7ii—Tb1—Sn7Aiii171.2 (3)Tb4—Sn3—Tb4iii81.64 (6)
Sn7iii—Tb1—Sn7Aiii8.8 (3)Sn5xv—Sn3—Tb3117.39 (9)
Sn7Ai—Tb1—Sn7Aiii89.81 (8)Sn5iii—Sn3—Tb364.25 (6)
Sn7Aiv—Tb1—Sn7Aiii90.19 (8)Sn5xvi—Sn3—Tb3117.39 (9)
Sn7A—Tb1—Sn7Aiii87.51 (7)Sn5—Sn3—Tb364.25 (6)
Sn7Av—Tb1—Sn7Aiii92.49 (7)Sn2xv—Sn3—Tb3175.87 (8)
Sn7Aii—Tb1—Sn7Aiii162.4 (5)Sn2—Sn3—Tb398.33 (3)
Sn7i—Tb1—Sn7Avi88.838 (2)Tb4—Sn3—Tb3126.162 (17)
Sn7—Tb1—Sn7Avi91.162 (2)Tb4iii—Sn3—Tb3126.162 (17)
Sn7ii—Tb1—Sn7Avi8.8 (3)Sn5xv—Sn3—Tb3xv64.25 (6)
Sn7iii—Tb1—Sn7Avi171.2 (3)Sn5iii—Sn3—Tb3xv117.39 (9)
Sn7Ai—Tb1—Sn7Avi90.19 (8)Sn5xvi—Sn3—Tb3xv64.25 (6)
Sn7Aiv—Tb1—Sn7Avi89.81 (8)Sn5—Sn3—Tb3xv117.39 (9)
Sn7A—Tb1—Sn7Avi92.49 (7)Sn2xv—Sn3—Tb3xv98.33 (3)
Sn7Av—Tb1—Sn7Avi87.51 (7)Sn2—Sn3—Tb3xv175.87 (8)
Sn7Aii—Tb1—Sn7Avi17.6 (5)Tb4—Sn3—Tb3xv126.162 (17)
Sn7Aiii—Tb1—Sn7Avi180.0Tb4iii—Sn3—Tb3xv126.162 (17)
Sn7i—Tb1—Sn7Avii91.162 (2)Tb3—Sn3—Tb3xv77.53 (6)
Sn7—Tb1—Sn7Avii88.838 (2)Sn7A—Sn4—Sn7Aii92.3 (4)
Sn7ii—Tb1—Sn7Avii171.2 (3)Sn7A—Sn4—Sn6ii123.38 (11)
Sn7iii—Tb1—Sn7Avii8.8 (3)Sn7Aii—Sn4—Sn6ii61.40 (12)
Sn7Ai—Tb1—Sn7Avii92.49 (8)Sn7A—Sn4—Sn6viii61.40 (12)
Sn7Aiv—Tb1—Sn7Avii87.51 (7)Sn7Aii—Sn4—Sn6viii123.38 (11)
Sn7A—Tb1—Sn7Avii90.19 (8)Sn6ii—Sn4—Sn6viii174.08 (12)
Sn7Av—Tb1—Sn7Avii89.81 (8)Sn7A—Sn4—Sn661.40 (12)
Sn7Aii—Tb1—Sn7Avii180.0Sn7Aii—Sn4—Sn6123.38 (11)
Sn7Aiii—Tb1—Sn7Avii17.6 (5)Sn6ii—Sn4—Sn691.020 (7)
Sn7Avi—Tb1—Sn7Avii162.4 (5)Sn6viii—Sn4—Sn688.675 (6)
Sn8ii—Tb2—Sn8viii180.0Sn7A—Sn4—Sn6ix123.38 (11)
Sn8ii—Tb2—Sn8ix88.824 (2)Sn7Aii—Sn4—Sn6ix61.40 (12)
Sn8viii—Tb2—Sn8ix91.176 (2)Sn6ii—Sn4—Sn6ix88.675 (6)
Sn8ii—Tb2—Sn891.176 (2)Sn6viii—Sn4—Sn6ix91.020 (7)
Sn8viii—Tb2—Sn888.824 (2)Sn6—Sn4—Sn6ix174.08 (12)
Sn8ix—Tb2—Sn8180.0Sn7A—Sn4—Tb1viii57.82 (13)
Sn8ii—Tb2—Sn8Ax7.8 (4)Sn7Aii—Sn4—Tb1viii57.82 (13)
Sn8viii—Tb2—Sn8Ax172.2 (4)Sn6ii—Sn4—Tb1viii119.12 (6)
Sn8ix—Tb2—Sn8Ax88.835 (3)Sn6viii—Sn4—Tb1viii65.96 (4)
Sn8—Tb2—Sn8Ax91.165 (3)Sn6—Sn4—Tb1viii119.12 (6)
Sn8ii—Tb2—Sn8Aviii172.2 (4)Sn6ix—Sn4—Tb1viii65.96 (4)
Sn8viii—Tb2—Sn8Aviii7.8 (4)Sn7A—Sn4—Tb157.82 (13)
Sn8ix—Tb2—Sn8Aviii91.165 (3)Sn7Aii—Sn4—Tb157.82 (13)
Sn8—Tb2—Sn8Aviii88.835 (3)Sn6ii—Sn4—Tb165.96 (4)
Sn8Ax—Tb2—Sn8Aviii180.0Sn6viii—Sn4—Tb1119.12 (6)
Sn8ii—Tb2—Sn8Axi172.2 (4)Sn6—Sn4—Tb165.96 (4)
Sn8viii—Tb2—Sn8Axi7.8 (4)Sn6ix—Sn4—Tb1119.12 (6)
Sn8ix—Tb2—Sn8Axi91.165 (3)Tb1viii—Sn4—Tb179.52 (5)
Sn8—Tb2—Sn8Axi88.835 (3)Sn7A—Sn4—Tb4ii173.6 (2)
Sn8Ax—Tb2—Sn8Axi164.4 (9)Sn7Aii—Sn4—Tb4ii94.13 (19)
Sn8Aviii—Tb2—Sn8Axi15.6 (9)Sn6ii—Sn4—Tb4ii60.29 (4)
Sn8ii—Tb2—Sn8Aii7.8 (4)Sn6viii—Sn4—Tb4ii114.59 (7)
Sn8viii—Tb2—Sn8Aii172.2 (4)Sn6—Sn4—Tb4ii114.59 (7)
Sn8ix—Tb2—Sn8Aii88.835 (3)Sn6ix—Sn4—Tb4ii60.29 (4)
Sn8—Tb2—Sn8Aii91.165 (3)Tb1viii—Sn4—Tb4ii126.248 (10)
Sn8Ax—Tb2—Sn8Aii15.6 (9)Tb1—Sn4—Tb4ii126.248 (10)
Sn8Aviii—Tb2—Sn8Aii164.4 (9)Sn7A—Sn4—Tb494.13 (19)
Sn8Axi—Tb2—Sn8Aii180.0 (9)Sn7Aii—Sn4—Tb4173.6 (2)
Sn8ii—Tb2—Sn8Axii88.835 (3)Sn6ii—Sn4—Tb4114.59 (7)
Sn8viii—Tb2—Sn8Axii91.165 (3)Sn6viii—Sn4—Tb460.29 (4)
Sn8ix—Tb2—Sn8Axii7.8 (4)Sn6—Sn4—Tb460.29 (4)
Sn8—Tb2—Sn8Axii172.2 (4)Sn6ix—Sn4—Tb4114.59 (7)
Sn8Ax—Tb2—Sn8Axii87.79 (11)Tb1viii—Sn4—Tb4126.248 (10)
Sn8Aviii—Tb2—Sn8Axii92.21 (11)Tb1—Sn4—Tb4126.248 (10)
Sn8Axi—Tb2—Sn8Axii90.10 (12)Tb4ii—Sn4—Tb479.44 (7)
Sn8Aii—Tb2—Sn8Axii89.90 (12)Sn3ii—Sn5—Sn3viii178.12 (18)
Sn8ii—Tb2—Sn8Axiii91.165 (3)Sn3ii—Sn5—Sn3ix88.809 (4)
Sn8viii—Tb2—Sn8Axiii88.835 (3)Sn3viii—Sn5—Sn3ix91.160 (4)
Sn8ix—Tb2—Sn8Axiii172.2 (4)Sn3ii—Sn5—Sn391.160 (4)
Sn8—Tb2—Sn8Axiii7.8 (4)Sn3viii—Sn5—Sn388.809 (4)
Sn8Ax—Tb2—Sn8Axiii90.10 (12)Sn3ix—Sn5—Sn3178.12 (18)
Sn8Aviii—Tb2—Sn8Axiii89.90 (12)Sn3ii—Sn5—Sn2viii119.25 (9)
Sn8Axi—Tb2—Sn8Axiii87.79 (11)Sn3viii—Sn5—Sn2viii62.32 (7)
Sn8Aii—Tb2—Sn8Axiii92.21 (11)Sn3ix—Sn5—Sn2viii62.32 (7)
Sn8Axii—Tb2—Sn8Axiii164.4 (9)Sn3—Sn5—Sn2viii119.25 (9)
Sn8ii—Tb2—Sn8A91.165 (3)Sn3ii—Sn5—Sn262.32 (7)
Sn8viii—Tb2—Sn8A88.835 (3)Sn3viii—Sn5—Sn2119.25 (9)
Sn8ix—Tb2—Sn8A172.2 (4)Sn3ix—Sn5—Sn2119.25 (9)
Sn8—Tb2—Sn8A7.8 (4)Sn3—Sn5—Sn262.32 (7)
Sn8Ax—Tb2—Sn8A92.21 (11)Sn2viii—Sn5—Sn285.86 (9)
Sn8Aviii—Tb2—Sn8A87.79 (11)Sn3ii—Sn5—Tb4119.34 (10)
Sn8Axi—Tb2—Sn8A89.90 (12)Sn3viii—Sn5—Tb462.25 (6)
Sn8Aii—Tb2—Sn8A90.10 (12)Sn3ix—Sn5—Tb4119.34 (10)
Sn8Axii—Tb2—Sn8A180.0Sn3—Sn5—Tb462.25 (6)
Sn8Axiii—Tb2—Sn8A15.6 (9)Sn2viii—Sn5—Tb457.03 (4)
Sn8ii—Tb2—Sn8Aix88.835 (3)Sn2—Sn5—Tb457.03 (4)
Sn8viii—Tb2—Sn8Aix91.165 (3)Sn3ii—Sn5—Tb4ii62.25 (6)
Sn8ix—Tb2—Sn8Aix7.8 (4)Sn3viii—Sn5—Tb4ii119.34 (10)
Sn8—Tb2—Sn8Aix172.2 (4)Sn3ix—Sn5—Tb4ii62.25 (6)
Sn8Ax—Tb2—Sn8Aix89.90 (12)Sn3—Sn5—Tb4ii119.34 (10)
Sn8Aviii—Tb2—Sn8Aix90.10 (12)Sn2viii—Sn5—Tb4ii57.03 (4)
Sn8Axi—Tb2—Sn8Aix92.21 (11)Sn2—Sn5—Tb4ii57.03 (4)
Sn8Aii—Tb2—Sn8Aix87.79 (11)Tb4—Sn5—Tb4ii83.97 (8)
Sn8Axii—Tb2—Sn8Aix15.6 (9)Sn3ii—Sn5—Tb363.85 (6)
Sn8Axiii—Tb2—Sn8Aix180.0Sn3viii—Sn5—Tb3114.50 (9)
Sn8A—Tb2—Sn8Aix164.4 (9)Sn3ix—Sn5—Tb3114.50 (9)
Sn1i—Tb3—Sn1174.41 (11)Sn3—Sn5—Tb363.85 (6)
Sn1i—Tb3—Sn1ii88.691 (6)Sn2viii—Sn5—Tb3174.75 (7)
Sn1—Tb3—Sn1ii91.037 (6)Sn2—Sn5—Tb399.38 (3)
Sn1i—Tb3—Sn1iii91.037 (6)Tb4—Sn5—Tb3126.034 (19)
Sn1—Tb3—Sn1iii88.691 (6)Tb4ii—Sn5—Tb3126.034 (19)
Sn1ii—Tb3—Sn1iii174.41 (11)Sn3ii—Sn5—Tb3viii114.50 (9)
Sn1i—Tb3—Sn8Aii58.65 (17)Sn3viii—Sn5—Tb3viii63.85 (6)
Sn1—Tb3—Sn8Aii116.66 (18)Sn3ix—Sn5—Tb3viii63.85 (6)
Sn1ii—Tb3—Sn8Aii58.65 (17)Sn3—Sn5—Tb3viii114.50 (9)
Sn1iii—Tb3—Sn8Aii116.66 (18)Sn2viii—Sn5—Tb3viii99.38 (3)
Sn1i—Tb3—Sn8A116.66 (18)Sn2—Sn5—Tb3viii174.75 (7)
Sn1—Tb3—Sn8A58.65 (17)Tb4—Sn5—Tb3viii126.034 (19)
Sn1ii—Tb3—Sn8A116.66 (18)Tb4ii—Sn5—Tb3viii126.034 (19)
Sn1iii—Tb3—Sn8A58.65 (17)Tb3—Sn5—Tb3viii75.37 (6)
Sn8Aii—Tb3—Sn8A85.5 (6)Sn4xv—Sn6—Sn4iii174.08 (12)
Sn1i—Tb3—Sn3119.00 (6)Sn4xv—Sn6—Sn4xvi88.675 (6)
Sn1—Tb3—Sn365.87 (4)Sn4iii—Sn6—Sn4xvi91.020 (7)
Sn1ii—Tb3—Sn3119.00 (6)Sn4xv—Sn6—Sn491.020 (7)
Sn1iii—Tb3—Sn365.87 (4)Sn4iii—Sn6—Sn488.675 (6)
Sn8Aii—Tb3—Sn3176.0 (3)Sn4xvi—Sn6—Sn4174.08 (12)
Sn8A—Tb3—Sn398.5 (3)Sn4xv—Sn6—Sn7A58.78 (10)
Sn1i—Tb3—Sn3ii65.87 (4)Sn4iii—Sn6—Sn7A116.32 (13)
Sn1—Tb3—Sn3ii119.00 (6)Sn4xvi—Sn6—Sn7A116.32 (13)
Sn1ii—Tb3—Sn3ii65.87 (4)Sn4—Sn6—Sn7A58.78 (10)
Sn1iii—Tb3—Sn3ii119.00 (6)Sn4xv—Sn6—Sn7Aiii116.32 (13)
Sn8Aii—Tb3—Sn3ii98.5 (3)Sn4iii—Sn6—Sn7Aiii58.78 (10)
Sn8A—Tb3—Sn3ii176.0 (3)Sn4xvi—Sn6—Sn7Aiii58.78 (10)
Sn3—Tb3—Sn3ii77.53 (6)Sn4—Sn6—Sn7Aiii116.32 (13)
Sn1i—Tb3—Sn5117.77 (5)Sn7A—Sn6—Sn7Aiii87.0 (4)
Sn1—Tb3—Sn567.12 (5)Sn4xv—Sn6—Tb4iii119.77 (6)
Sn1ii—Tb3—Sn567.12 (5)Sn4iii—Sn6—Tb4iii65.26 (5)
Sn1iii—Tb3—Sn5117.77 (5)Sn4xvi—Sn6—Tb4iii65.26 (5)
Sn8Aii—Tb3—Sn5125.52 (18)Sn4—Sn6—Tb4iii119.77 (6)
Sn8A—Tb3—Sn5125.52 (19)Sn7A—Sn6—Tb4iii177.41 (19)
Sn3—Tb3—Sn551.90 (3)Sn7Aiii—Sn6—Tb4iii95.63 (18)
Sn3ii—Tb3—Sn551.90 (3)Sn4xv—Sn6—Tb465.26 (5)
Sn1i—Tb3—Sn5iii67.12 (5)Sn4iii—Sn6—Tb4119.77 (6)
Sn1—Tb3—Sn5iii117.77 (5)Sn4xvi—Sn6—Tb4119.77 (6)
Sn1ii—Tb3—Sn5iii117.77 (5)Sn4—Sn6—Tb465.26 (5)
Sn1iii—Tb3—Sn5iii67.12 (5)Sn7A—Sn6—Tb495.63 (18)
Sn8Aii—Tb3—Sn5iii125.52 (19)Sn7Aiii—Sn6—Tb4177.41 (19)
Sn8A—Tb3—Sn5iii125.52 (19)Tb4iii—Sn6—Tb481.79 (6)
Sn3—Tb3—Sn5iii51.90 (3)Sn4xv—Sn6—Tb1xv60.93 (4)
Sn3ii—Tb3—Sn5iii51.90 (3)Sn4iii—Sn6—Tb1xv113.91 (6)
Sn5—Tb3—Sn5iii75.37 (6)Sn4xvi—Sn6—Tb1xv60.93 (4)
Sn1i—Tb3—Tb2iii62.30 (4)Sn4—Sn6—Tb1xv113.91 (6)
Sn1—Tb3—Tb2iii112.81 (6)Sn7A—Sn6—Tb1xv55.49 (12)
Sn1ii—Tb3—Tb2iii112.81 (6)Sn7Aiii—Sn6—Tb1xv55.49 (12)
Sn1iii—Tb3—Tb2iii62.30 (4)Tb4iii—Sn6—Tb1xv126.176 (11)
Sn8Aii—Tb3—Tb2iii54.42 (18)Tb4—Sn6—Tb1xv126.176 (11)
Sn8A—Tb3—Tb2iii54.42 (18)Sn4xv—Sn6—Tb1113.91 (6)
Sn3—Tb3—Tb2iii128.166 (17)Sn4iii—Sn6—Tb160.93 (4)
Sn3ii—Tb3—Tb2iii128.166 (17)Sn4xvi—Sn6—Tb1113.91 (6)
Sn5—Tb3—Tb2iii179.89 (4)Sn4—Sn6—Tb160.93 (4)
Sn5iii—Tb3—Tb2iii104.74 (3)Sn7A—Sn6—Tb155.49 (12)
Sn1i—Tb3—Tb2112.81 (6)Sn7Aiii—Sn6—Tb155.49 (12)
Sn1—Tb3—Tb262.30 (4)Tb4iii—Sn6—Tb1126.176 (11)
Sn1ii—Tb3—Tb262.30 (4)Tb4—Sn6—Tb1126.176 (11)
Sn1iii—Tb3—Tb2112.81 (6)Tb1xv—Sn6—Tb177.32 (5)
Sn8Aii—Tb3—Tb254.42 (18)Sn7Aiv—Sn7—Tb190.0
Sn8A—Tb3—Tb254.42 (18)Sn7Aiv—Sn7—Tb1xiv90.0
Sn3—Tb3—Tb2128.166 (17)Tb1—Sn7—Tb1xiv180.0
Sn3ii—Tb3—Tb2128.166 (17)Sn7Aiv—Sn7—Tb1xv90.0
Sn5—Tb3—Tb2104.74 (3)Tb1—Sn7—Tb1xv91.176 (2)
Sn5iii—Tb3—Tb2179.89 (4)Tb1xiv—Sn7—Tb1xv88.824 (2)
Tb2iii—Tb3—Tb275.15 (3)Sn7Aiv—Sn7—Tb1viii90.0
Sn2—Tb4—Sn2xiv175.24 (13)Tb1—Sn7—Tb1viii88.824 (2)
Sn2—Tb4—Sn2viii88.727 (6)Tb1xiv—Sn7—Tb1viii91.176 (2)
Sn2xiv—Tb4—Sn2viii91.075 (6)Tb1xv—Sn7—Tb1viii180.0
Sn2—Tb4—Sn2xv91.075 (6)Sn7Aiv—Sn7A—Sn4133.86 (19)
Sn2xiv—Tb4—Sn2xv88.727 (6)Sn7Aiv—Sn7A—Sn4xv133.86 (19)
Sn2viii—Tb4—Sn2xv175.24 (13)Sn4—Sn7A—Sn4xv92.3 (4)
Sn2—Tb4—Sn559.45 (5)Sn7Aiv—Sn7A—Tb1xiv81.2 (3)
Sn2xiv—Tb4—Sn5116.52 (7)Sn4—Sn7A—Tb1xiv128.0 (3)
Sn2viii—Tb4—Sn559.45 (5)Sn4xv—Sn7A—Tb1xiv66.23 (9)
Sn2xv—Tb4—Sn5116.52 (7)Sn7Aiv—Sn7A—Tb181.2 (3)
Sn2—Tb4—Sn5xv116.52 (7)Sn4—Sn7A—Tb166.23 (9)
Sn2xiv—Tb4—Sn5xv59.45 (5)Sn4xv—Sn7A—Tb1128.0 (3)
Sn2viii—Tb4—Sn5xv116.52 (7)Tb1xiv—Sn7A—Tb1162.4 (5)
Sn2xv—Tb4—Sn5xv59.45 (5)Sn7Aiv—Sn7A—Tb1xv81.2 (3)
Sn5—Tb4—Sn5xv83.97 (8)Sn4—Sn7A—Tb1xv128.0 (3)
Sn2—Tb4—Sn6viii119.28 (6)Sn4xv—Sn7A—Tb1xv66.23 (9)
Sn2xiv—Tb4—Sn6viii64.76 (6)Tb1xiv—Sn7A—Tb1xv87.51 (8)
Sn2viii—Tb4—Sn6viii64.76 (6)Tb1—Sn7A—Tb1xv89.81 (8)
Sn2xv—Tb4—Sn6viii119.28 (6)Sn7Aiv—Sn7A—Tb1viii81.2 (3)
Sn5—Tb4—Sn6viii124.19 (3)Sn4—Sn7A—Tb1viii66.23 (9)
Sn5xv—Tb4—Sn6viii124.19 (3)Sn4xv—Sn7A—Tb1viii128.0 (3)
Sn2—Tb4—Sn664.76 (6)Tb1xiv—Sn7A—Tb1viii89.81 (8)
Sn2xiv—Tb4—Sn6119.28 (6)Tb1—Sn7A—Tb1viii87.51 (8)
Sn2viii—Tb4—Sn6119.28 (6)Tb1xv—Sn7A—Tb1viii162.4 (5)
Sn2xv—Tb4—Sn664.76 (6)Sn7Aiv—Sn7A—Sn6136.52 (18)
Sn5—Tb4—Sn6124.19 (3)Sn4—Sn7A—Sn659.8 (2)
Sn5xv—Tb4—Sn6124.19 (3)Sn4xv—Sn7A—Sn659.8 (2)
Sn6viii—Tb4—Sn681.79 (6)Tb1xiv—Sn7A—Sn6125.9 (3)
Sn2—Tb4—Sn360.76 (6)Tb1—Sn7A—Sn668.60 (10)
Sn2xiv—Tb4—Sn3115.19 (6)Tb1xv—Sn7A—Sn668.60 (10)
Sn2viii—Tb4—Sn3115.19 (6)Tb1viii—Sn7A—Sn6125.9 (3)
Sn2xv—Tb4—Sn360.76 (6)Sn7Aiv—Sn7A—Sn6viii136.52 (18)
Sn5—Tb4—Sn355.77 (3)Sn4—Sn7A—Sn6viii59.8 (2)
Sn5xv—Tb4—Sn355.77 (3)Sn4xv—Sn7A—Sn6viii59.8 (2)
Sn6viii—Tb4—Sn3179.93 (5)Tb1xiv—Sn7A—Sn6viii68.60 (10)
Sn6—Tb4—Sn398.29 (3)Tb1—Sn7A—Sn6viii125.9 (3)
Sn2—Tb4—Sn3viii115.19 (6)Tb1xv—Sn7A—Sn6viii125.9 (3)
Sn2xiv—Tb4—Sn3viii60.76 (6)Tb1viii—Sn7A—Sn6viii68.60 (10)
Sn2viii—Tb4—Sn3viii60.76 (6)Sn6—Sn7A—Sn6viii87.0 (4)
Sn2xv—Tb4—Sn3viii115.19 (6)Sn8Axiii—Sn8A—Sn1136.0 (3)
Sn5—Tb4—Sn3viii55.77 (3)Sn8Axiii—Sn8A—Sn1iii136.0 (3)
Sn5xv—Tb4—Sn3viii55.77 (3)Sn1—Sn8A—Sn1iii88.1 (6)
Sn6viii—Tb4—Sn3viii98.29 (3)Sn8Axiii—Sn8A—Tb2iii82.2 (4)
Sn6—Tb4—Sn3viii179.93 (5)Sn1—Sn8A—Tb2iii125.4 (5)
Sn3—Tb4—Sn3viii81.64 (6)Sn1iii—Sn8A—Tb2iii67.40 (17)
Sn2—Tb4—Sn4xv119.21 (7)Sn8Axiii—Sn8A—Tb2xv82.2 (4)
Sn2xiv—Tb4—Sn4xv64.90 (5)Sn1—Sn8A—Tb2xv67.40 (17)
Sn2viii—Tb4—Sn4xv119.21 (7)Sn1iii—Sn8A—Tb2xv125.4 (5)
Sn2xv—Tb4—Sn4xv64.90 (5)Tb2iii—Sn8A—Tb2xv164.4 (9)
Sn5—Tb4—Sn4xv177.74 (7)Sn8Axiii—Sn8A—Tb282.2 (4)
Sn5xv—Tb4—Sn4xv98.30 (3)Sn1—Sn8A—Tb267.40 (17)
Sn6viii—Tb4—Sn4xv54.45 (3)Sn1iii—Sn8A—Tb2125.4 (5)
Sn6—Tb4—Sn4xv54.45 (3)Tb2iii—Sn8A—Tb287.79 (11)
Sn3—Tb4—Sn4xv125.60 (3)Tb2xv—Sn8A—Tb290.10 (12)
Sn3viii—Tb4—Sn4xv125.60 (3)Sn8Axiii—Sn8A—Tb2xvi82.2 (4)
Sn2—Tb4—Sn464.90 (5)Sn1—Sn8A—Tb2xvi125.4 (5)
Sn2xiv—Tb4—Sn4119.21 (7)Sn1iii—Sn8A—Tb2xvi67.40 (17)
Sn2viii—Tb4—Sn464.90 (5)Tb2iii—Sn8A—Tb2xvi90.10 (12)
Sn2xv—Tb4—Sn4119.21 (7)Tb2xv—Sn8A—Tb2xvi87.79 (11)
Sn5—Tb4—Sn498.30 (3)Tb2—Sn8A—Tb2xvi164.4 (9)
Sn5xv—Tb4—Sn4177.74 (7)Sn8Axiii—Sn8A—Tb3xv137.2 (3)
Sn6viii—Tb4—Sn454.45 (3)Sn1—Sn8A—Tb3xv58.1 (3)
Sn6—Tb4—Sn454.45 (3)Sn1iii—Sn8A—Tb3xv58.1 (3)
Sn3—Tb4—Sn4125.60 (3)Tb2iii—Sn8A—Tb3xv125.5 (5)
Sn3viii—Tb4—Sn4125.60 (3)Tb2xv—Sn8A—Tb3xv67.62 (18)
Sn4xv—Tb4—Sn479.44 (7)Tb2—Sn8A—Tb3xv125.5 (5)
Tb3xiv—Sn1—Tb3174.41 (11)Tb2xvi—Sn8A—Tb3xv67.62 (18)
Tb3xiv—Sn1—Tb3viii91.037 (6)Sn8Axiii—Sn8A—Tb3137.2 (3)
Tb3—Sn1—Tb3viii88.691 (6)Sn1—Sn8A—Tb358.1 (3)
Tb3xiv—Sn1—Tb3xv88.691 (6)Sn1iii—Sn8A—Tb358.1 (3)
Tb3—Sn1—Tb3xv91.037 (6)Tb2iii—Sn8A—Tb367.62 (18)
Tb3viii—Sn1—Tb3xv174.41 (11)Tb2xv—Sn8A—Tb3125.5 (5)
Tb3xiv—Sn1—Sn8A121.40 (18)Tb2—Sn8A—Tb367.62 (18)
Tb3—Sn1—Sn8A63.20 (18)Tb2xvi—Sn8A—Tb3125.5 (5)
Tb3viii—Sn1—Sn8A121.40 (18)Tb3xv—Sn8A—Tb385.5 (6)
Tb3xv—Sn1—Sn8A63.20 (18)Sn8Axiii—Sn8—Tb2iii90.000 (8)
Tb3xiv—Sn1—Sn8Aviii63.20 (18)Sn8Axiii—Sn8—Tb2xv90.000 (8)
Tb3—Sn1—Sn8Aviii121.40 (18)Tb2iii—Sn8—Tb2xv180.0
Tb3viii—Sn1—Sn8Aviii63.20 (18)Sn8Axiii—Sn8—Tb290.0
Tb3xv—Sn1—Sn8Aviii121.40 (18)Tb2iii—Sn8—Tb288.824 (2)
Sn8A—Sn1—Sn8Aviii88.1 (6)Tb2xv—Sn8—Tb291.176 (2)
Tb3xiv—Sn1—Tb2119.55 (6)Sn8Axiii—Sn8—Tb2xvi90.0
Tb3—Sn1—Tb265.28 (4)Tb2iii—Sn8—Tb2xvi91.176 (2)
Tb3viii—Sn1—Tb265.28 (4)Tb2xv—Sn8—Tb2xvi88.824 (2)
Tb3xv—Sn1—Tb2119.55 (6)Tb2—Sn8—Tb2xvi180.0
Sn8A—Sn1—Tb256.4 (2)Sn8Axiii—Sn8—Tb3xv141.854 (16)
Sn8Aviii—Sn1—Tb256.4 (2)Tb2iii—Sn8—Tb3xv116.181 (9)
Tb3xiv—Sn1—Tb2xv65.28 (4)Tb2xv—Sn8—Tb3xv63.819 (9)
Tb3—Sn1—Tb2xv119.55 (6)Tb2—Sn8—Tb3xv116.181 (9)
Tb3viii—Sn1—Tb2xv119.55 (6)Tb2xvi—Sn8—Tb3xv63.819 (9)
Tb3xv—Sn1—Tb2xv65.28 (4)Sn8Axiii—Sn8—Tb3x38.146 (16)
Sn8A—Sn1—Tb2xv56.4 (2)Tb2iii—Sn8—Tb3x63.819 (10)
Sn8Aviii—Sn1—Tb2xv56.4 (2)Tb2xv—Sn8—Tb3x116.181 (10)
Tb2—Sn1—Tb2xv79.38 (5)Tb2—Sn8—Tb3x63.819 (9)
Tb4—Sn2—Tb4i175.24 (13)Tb2xvi—Sn8—Tb3x116.181 (9)
Tb4—Sn2—Tb4ii91.075 (6)Tb3xv—Sn8—Tb3x180.00 (3)
Tb4i—Sn2—Tb4ii88.727 (6)Sn8Axiii—Sn8—Tb3141.854 (17)
Tb4—Sn2—Tb4iii88.727 (6)Tb2iii—Sn8—Tb363.819 (10)
Tb4i—Sn2—Tb4iii91.075 (6)Tb2xv—Sn8—Tb3116.181 (9)
Tb4ii—Sn2—Tb4iii175.24 (13)Tb2—Sn8—Tb363.819 (9)
Tb4—Sn2—Sn5iii120.44 (7)Tb2xvi—Sn8—Tb3116.181 (9)
Tb4i—Sn2—Sn5iii63.52 (5)Tb3xv—Sn8—Tb376.29 (3)
Tb4ii—Sn2—Sn5iii120.44 (7)Tb3x—Sn8—Tb3103.71 (3)
Tb4iii—Sn2—Sn5iii63.52 (5)Sn8Axiii—Sn8—Tb3xiii38.146 (17)
Tb4—Sn2—Sn563.52 (5)Tb2iii—Sn8—Tb3xiii116.181 (9)
Tb4i—Sn2—Sn5120.44 (7)Tb2xv—Sn8—Tb3xiii63.819 (9)
Tb4ii—Sn2—Sn563.52 (5)Tb2—Sn8—Tb3xiii116.181 (9)
Tb4iii—Sn2—Sn5120.44 (7)Tb2xvi—Sn8—Tb3xiii63.819 (9)
Sn5iii—Sn2—Sn585.86 (9)Tb3xv—Sn8—Tb3xiii103.71 (3)
Tb4—Sn2—Sn3ii121.08 (8)Tb3x—Sn8—Tb3xiii76.29 (3)
Tb4i—Sn2—Sn3ii62.91 (4)Tb3—Sn8—Tb3xiii180.0
Symmetry codes: (i) x+1, y+1, z; (ii) x, y+1, z; (iii) x+1, y, z; (iv) x, y, z; (v) x+1, y+1, z; (vi) x, y+1, z; (vii) x+1, y, z; (viii) x1, y, z; (ix) x1, y+1, z; (x) x+1, y+1, z+1; (xi) x, y, z+1; (xii) x, y+1, z+1; (xiii) x+1, y, z+1; (xiv) x1, y1, z; (xv) x, y1, z; (xvi) x+1, y1, z.

Experimental details

Crystal data
Chemical formulaSn6.97Tb3
Mr1304.2
Crystal system, space groupOrthorhombic, Pmmm
Temperature (K)293
a, b, c (Å)4.3352 (1), 4.4251 (1), 26.7006 (9)
V3)512.22 (2)
Z2
Radiation typeMo Kα
µ (mm1)37.01
Crystal size (mm)0.08 × 0.07 × 0.01
Data collection
DiffractometerXcalibur Oxford Diffraction
diffractometer
Absorption correctionAnalytical
CrysAlis RED (Oxford Diffraction, 2005)
Tmin, Tmax0.089, 0.598
No. of measured, independent and
observed [I > 2σ(I)] reflections
4684, 762, 508
Rint0.051
(sin θ/λ)max1)0.648
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.088, 1.07
No. of reflections762
No. of parameters49
Δρmax, Δρmin (e Å3)1.93, 2.19

Computer programs: CrysAlis CCD (Oxford Diffraction, 2004), CrysAlis RED (Oxford Diffraction, 2005), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), Diamond (Brandenburg, 1999), SHELX97 (Sheldrick, 1997).

 

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