YbMn₆Sn₆

Single crystals of the title compound, ytterbium hexa­manganese hexa­stannide, were serendipitously synthesized from a reaction of elemental Yb, Mn and Bi in an Sn flux. The structure was determined by single-crystal X-ray diffraction to be an inter­mediate ordered state of the HfFe₆Ge₆ and YCo₆Ge₆ structures. This result confirms previous work on the structure of YbMn₆Sn₆ from X-ray and neutron powder diffraction data [Mazet et al. (1999). J. Magn. Magn. Mater. 204, 11-19], although the statistical distribution of Yb and Sn on the partially occupied sites is determined to be significantly different.

Key indicators

• Single-crystal X-ray study
• T = 120 K
• Mean [sigma](n-Mn) = 0.004 Å
• Disorder in main residue
• R factor = 0.041
• wR factor = 0.091
• Data-to-parameter ratio = 9.0

checkCIF/PLATON results

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Alert level B
PLAT110_ALERT_2_B ADDSYM Detects Potential Lattice Centering or Halving .   ?

Alert level C
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.00
PLAT301_ALERT_3_C Main Residue  Disorder .........................      19.00 Perc.

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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S1. Comment

In the past decade, there have been several reports of intermetallic phases that exhibit very large magnetoresistance in moderate magnetic fields. Among these, Mn-containing zintl compounds from the E₁₄MnPn₁₁ family (E is alkaline earth or divalent rare earth metals, and Pn are pnicogens, i.e. P, As, Sb or Bi) are the most frequently reccurring ones, and their crystal chemistry and physical properties have been extensively studied (Young et al., 1995; Webb et al., 1998). These discoveries have motivated many further studies and, to date, several new polar intermetallics, i.e. formed between metals with largely different electronegativities, have been reported (Holm et al., 2003; Kim et al., 2000; Nirmala et al., 2005). All these new compounds feature condensed MnPn₄ building blocks and exhibit unusual physical properties due to direct or indirect Mn···Mn interactions.

Intrigued by the rich phenomenology of these Mn-containing phases, we have undertaken systematic studies of the corresponding E–Mn–Bi systems, aimed primarily at synthesizing E₉Mn_{4 + x}Bi₉, isostructural with the recently revised Ca₉Zn_{4 + x}Sb₉ (x = 1/2) (Bobev et al., 2004), and examination of their physical properties. It was anticipated that, by employing metals with low melting points, such as Sn for instance, the target materials could be synthesized as large crystals and in high yield. However, Sn flux reactions in the system Yb–Mn–Bi have been found to produce small crystals of the desired Yb₉Mn_{4 + x}Bi₉ phase in very low yield. Quantitative product formations from such reactions are the body-centred tetragonal Yb₁₁Bi₁₀, with the Ho₁₁Ge₁₀ type structure (Smith et al., 1967), and the title compound, YbMn₆Sn₆. The latter is shown to be a room-temperature ferromagnet with strong coupling between the Mn spins, and its structure has been previously studied by means of powder diffraction (Mazet et al., 1999). This study also suggested that the hexagonal YbMn₆Sn₆ structure (Figs. 1 and 2) exhibits features pertinent to both the HfFe₆Ge₆ (Olenitch et al., 1981) and the YCo₆Ge₆-types (Malaman et al., 1997). Both types are closely related to the ubiquitous CaCu₅ structure (Buschow & Van der Goot, 1971).

Using this formalism, the YbMn₆Sn₆ structure can be viewed as a stacking of ordered graphite-like layers of Sn atoms (Sn1 at z = 1/2 and Sn2 at z = 0), and ordered Kagome-type layers of Mn atoms [Mn at Wyckoff position 6i at (1/2,0,1/4)], as shown in Fig. 2. Between these ordered hexagonal layers are the disordered Sn3A and Sn3B sheets. The Yb atoms also form layers perpendicular to the c axis at z = 0 (Yb1A) and z = 1/2 (Yb1B), i.e. within the Sn2 and Sn1 layers, respectively.

The distances (Table 1) between the fully occupied positions, as well as the anisotropic displacement parameters for all atoms, are very reasonable. However, the contacts between the partially occupied atoms Yb1A and Sn3B, and Yb1B and Sn3A, respectively, are unrealistic (ca 1.5 Å). This means that whenever Yb1A or Yb1B are present, Sn3B and Sn3A are missing and vice versa. This model implies that a superstructure with a doubled c axis could exist, but long-exposure images failed to provide evidence for such a supercell. Indication for this structural disorder has also been found in the X-ray powder diffraction patterns of YbMn₆Sn₆ (Mazet et al., 1999). The presence of weaker hkl (l = 2n + 1) Bragg reflections than those observed in MgMn₆Sn₆ has been interpreted as a result of statistically disordered sites, as in the related SmMn₆Sn₆ (Malaman et al., 1997). Rietveld refinements of these powder data (Mazet et al., 1999) support this model, with atomic arrangements giving a mixed distribution of 77 (1):23 (1) and 23 (1):77 (1) on four different sites, Yb1A/Yb1B and Sn3A/Sn3B, respectively. The results from our single-crystal diffraction work show a different distribution of 52 (2):48 (2) and 56 (1):44 (1) for the two pairs of sites, respectively. This difference in the refinements is most likely due to the different synthetic routes, i.e. flux growth in the present case versus arc melting and annealing in the previous work. Examples of various ordering transitions depending on the annealing temperatures are known already for some other EMn₆Sn₆ compounds (E = Mg, Sc, Y, Zr, Pr, Sm, Nd, Gd—Tm) (Mazet et al., 1999).

S2. Experimental

All manipulations were carried out under Argon or in vacuo. For the synthesis, pure elements were used as received: Yb (Ames Laboratory, ingot, 99.99% metal basis), Mn (Alfa, pieces, 99.98%), Bi (Alfa, shot, 99.99%) and Sn (Alfa, shot, 99.99%). The reagents were loaded into an alumina crucible in the ratio Yb:Mn:Bi:Sn = 9:6:9:29, and were subsequently sealed in an evacuated fused silica ampoule. The following heating profile was employed for the reaction: heating from room temperature to 1223 K at a rate of 25 K h⁻¹, dwell at 1223 K for 10 h, then cooling to 1073 K at a rate of 5 K h⁻¹. At this temperature, the mixture was allowed to dwell again for 72 h. After cooling to 873 K over a period of 10 h, the excess flux was removed by centrifugation. The products of the reaction consist of two kinds of crystals, namely Yb₁₁Bi₁₀ (main product, dark-to-black [Grey below?] crystals of irregular shape) and hexagonal YbMn₆Sn₆ (minor product, silver needle-like crystals).

S3. Refinement

In the structure refinement, the full occupancies for all sites were verified by freeing the site occupation factor for an individual atom, while the remaining parameters were kept fixed. This proved that the Sn1, Sn2 and Mn positions are fully occupied with corresponding deviations from full occupancy within 3σ. Site occupation factors for Yb1A and Yb1B, and for Sn3A and Sn3B, refined close to 50% and were finally modelled as a 50:50 statistical mixture. The maximum peak and deepest hole are located 0.11 Å from Sn3B and 0.00 Å from Yb1B, respectively.

Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2001); program(s) used to refine structure: SHELXTL (Sheldrick, 2001); molecular graphics: XP in SHELXTL; software used to prepare material for publication: SHELXTL.

Figures

Fig. 1. A perspective view of the crystal structure of YbMn6Sn6, down the [001] direction, with the unit cell outlined. Displacement ellipsoids are drawn at the 92% probability level. Atoms Sn1 and Sn2 are shown with full yellow ellipsoids, Mn atoms are drawn as blue outline ellipsoids, and the partially occupied atoms Sn3A and Sn3B are shown as purple and light-blue dotted outline ellipsoids, respectively. Atoms Yb1A and Yb1B are represented by red and green crossed ellipsoids, respectively. Some of the 50% occupied positions have been left empty to exemplify the disorder.

Fig. 2. A perspective view of the crystal structure of YbMn6Sn6, approximately down the [110] direction. Colour code as in Fig. 1.

Ytterbium hexamanganese hexastannide

Crystal data

YbMn6Sn6	Dx = 8.530 Mg m^−3
Mr = 1214.82	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P6/mmm	Cell parameters from 1336 reflections
Hall symbol: -P 6 2	θ = 2.3–27.0°
a = 5.5117 (13) Å	µ = 32.93 mm^−1
c = 8.989 (4) Å	T = 120 K
V = 236.49 (14) Å^3	Block, grey
Z = 1	0.06 × 0.05 × 0.04 mm
F(000) = 520

Data collection

Bruker SMART APEX diffractometer	144 independent reflections
Radiation source: fine-focus sealed tube	99 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.023
Detector resolution: 8.3 pixels mm^-1	θmax = 27.0°, θmin = 2.3°
ω scans	h = −6→7
Absorption correction: multi-scan (SADABS; Sheldrick, 2003)	k = −7→7
Tmin = 0.142, Tmax = 0.268	l = −11→11
1336 measured reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.041	w = 1/[σ^2(Fo^2) + 22.0394P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.091	(Δ/σ)max = 0.010
S = 1.51	Δρmax = 1.18 e Å^−3
144 reflections	Δρmin = −1.49 e Å^−3
16 parameters	Extinction correction: SHELXTL (Sheldrick, 2001), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.021 (3)

Special details

Experimental. Crystals were selected and cut to the desired dimensions in Exxon Paratone N oil. Then, a suitable one was chosen and it was mounted on the top of glass fiber. Data collection, reduction, absorption correction were handled routinely. Data collection is performed with four batch runs at ϕ = 0.00 ° (300 frames), at ϕ = 90.00 ° (300 frames), at ϕ = 180.00 ° (300 frames), and at ϕ = 270.00 (300 frames). Frame width = 0.60 \& in ω. Data is merged, corrected for decay, and treated with multi-scan absorption corrections.

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Yb1A	0.0000	0.0000	0.0000	0.0097 (11)	0.50
Yb1B	0.0000	0.0000	0.5000	0.0097 (11)	0.50
Sn1	0.3333	0.6667	0.5000	0.0074 (10)
Sn2	0.3333	0.6667	0.0000	0.0091 (10)
Mn1	0.5000	0.0000	0.2491 (5)	0.0075 (10)
Sn3A	0.0000	0.0000	0.3352 (8)	0.0080 (11)	0.50
Sn3B	0.0000	0.0000	0.1638 (8)	0.0080 (11)	0.50

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Yb1A	0.0089 (13)	0.0089 (13)	0.011 (2)	0.0045 (7)	0.000	0.000
Yb1B	0.0089 (13)	0.0089 (13)	0.011 (2)	0.0045 (7)	0.000	0.000
Sn1	0.0054 (11)	0.0054 (11)	0.0115 (15)	0.0027 (6)	0.000	0.000
Sn2	0.0120 (12)	0.0120 (12)	0.0034 (14)	0.0060 (6)	0.000	0.000
Mn1	0.0074 (15)	0.0070 (18)	0.0079 (16)	0.0035 (9)	0.000	0.000
Sn3A	0.0071 (13)	0.0071 (13)	0.010 (2)	0.0035 (7)	0.000	0.000
Sn3B	0.0071 (13)	0.0071 (13)	0.010 (2)	0.0035 (7)	0.000	0.000

Geometric parameters (Å, º)

Yb1A—Sn3B	1.472 (7)	Sn2—Mn1^xv	2.747 (4)
Yb1A—Sn3B^i	1.472 (7)	Sn2—Mn1^xiii	2.747 (4)
Yb1A—Sn3A	3.013 (7)	Sn2—Mn1^ii	2.747 (4)
Yb1A—Sn3A^i	3.013 (7)	Sn2—Mn1^xix	2.747 (4)
Yb1A—Sn2^ii	3.1822 (7)	Sn2—Mn1^vii	2.747 (4)
Yb1A—Sn2^iii	3.1822 (7)	Sn2—Sn2^ii	3.1822 (7)
Yb1A—Sn2^i	3.1822 (7)	Sn2—Yb1A^xv	3.1822 (8)
Yb1A—Sn2	3.1822 (7)	Sn2—Yb1A^xvi	3.1822 (7)
Yb1A—Sn2^iv	3.1822 (7)	Sn2—Sn2^iv	3.1822 (7)
Yb1A—Sn2^v	3.1822 (7)	Sn2—Sn2^xx	3.1822 (7)
Yb1A—Mn1^vi	3.551 (3)	Mn1—Sn2^v	2.747 (4)
Yb1A—Mn1^vii	3.551 (3)	Mn1—Sn2^ii	2.747 (4)
Yb1B—Sn3A^viii	1.481 (7)	Mn1—Mn1^xxi	2.7559 (6)
Yb1B—Sn3A	1.481 (7)	Mn1—Mn1^xxii	2.7559 (6)
Yb1B—Sn3B^viii	3.022 (7)	Mn1—Mn1^vii	2.7559 (6)
Yb1B—Sn3B	3.022 (7)	Mn1—Mn1^xxiii	2.7558 (7)
Yb1B—Sn1^ix	3.1822 (7)	Mn1—Sn1^ix	2.760 (4)
Yb1B—Sn1^iii	3.1822 (7)	Mn1—Sn1^v	2.760 (4)
Yb1B—Sn1^viii	3.1822 (7)	Mn1—Sn3B^xxiv	2.861 (2)
Yb1B—Sn1	3.1822 (7)	Mn1—Sn3B	2.861 (2)
Yb1B—Sn1^x	3.1822 (7)	Mn1—Sn3A	2.862 (2)
Yb1B—Sn1^v	3.1822 (7)	Mn1—Sn3A^xxiv	2.862 (2)
Yb1B—Mn1^xi	3.561 (3)	Sn3A—Sn3B	1.541 (8)
Yb1B—Mn1^xii	3.561 (3)	Sn3A—Mn1^xii	2.862 (2)
Sn1—Mn1^xiii	2.760 (4)	Sn3A—Mn1^vii	2.862 (2)
Sn1—Mn1^ix	2.760 (4)	Sn3A—Mn1^xxv	2.862 (2)
Sn1—Mn1^xiv	2.760 (4)	Sn3A—Mn1^xxii	2.862 (2)
Sn1—Mn1^xv	2.760 (4)	Sn3A—Mn1^xiii	2.862 (2)
Sn1—Mn1^xi	2.760 (4)	Sn3A—Sn3A^viii	2.963 (14)
Sn1—Mn1^vii	2.760 (4)	Sn3B—Mn1^vii	2.861 (2)
Sn1—Sn1^ix	3.1822 (7)	Sn3B—Mn1^xii	2.861 (2)
Sn1—Yb1B^xv	3.1822 (7)	Sn3B—Mn1^xiii	2.861 (2)
Sn1—Yb1B^xvi	3.1822 (7)	Sn3B—Mn1^xxv	2.861 (2)
Sn1—Sn1^x	3.1822 (7)	Sn3B—Mn1^xxii	2.861 (2)
Sn1—Sn1^xvii	3.1822 (7)	Sn3B—Sn3B^i	2.945 (14)
Sn2—Mn1^xviii	2.747 (4)
Sn3B—Yb1A—Sn3B^i	180.0	Mn1^xiii—Sn2—Mn1^vii	60.21 (10)
Sn3B—Yb1A—Sn3A	0.0	Mn1^ii—Sn2—Mn1^vii	146.33 (5)
Sn3B^i—Yb1A—Sn3A	180.0	Mn1^xix—Sn2—Mn1^vii	109.21 (12)
Sn3B—Yb1A—Sn3A^i	180.0	Mn1^xviii—Sn2—Sn2^ii	106.83 (2)
Sn3B^i—Yb1A—Sn3A^i	0.0	Mn1^xv—Sn2—Sn2^ii	106.83 (3)
Sn3A—Yb1A—Sn3A^i	180.0	Mn1^xiii—Sn2—Sn2^ii	106.83 (3)
Sn3B—Yb1A—Sn2^ii	90.0	Mn1^ii—Sn2—Sn2^ii	106.83 (3)
Sn3B^i—Yb1A—Sn2^ii	90.0	Mn1^xix—Sn2—Sn2^ii	54.61 (6)
Sn3A—Yb1A—Sn2^ii	90.0	Mn1^vii—Sn2—Sn2^ii	54.61 (6)
Sn3A^i—Yb1A—Sn2^ii	90.0	Mn1^xviii—Sn2—Yb1A^xv	73.17 (2)
Sn3B—Yb1A—Sn2^iii	90.0	Mn1^xv—Sn2—Yb1A^xv	73.17 (2)
Sn3B^i—Yb1A—Sn2^iii	90.0	Mn1^xiii—Sn2—Yb1A^xv	73.17 (3)
Sn3A—Yb1A—Sn2^iii	90.0	Mn1^ii—Sn2—Yb1A^xv	73.17 (3)
Sn3A^i—Yb1A—Sn2^iii	90.0	Mn1^xix—Sn2—Yb1A^xv	125.39 (6)
Sn2^ii—Yb1A—Sn2^iii	180.0	Mn1^vii—Sn2—Yb1A^xv	125.39 (6)
Sn3B—Yb1A—Sn2^i	90.0	Sn2^ii—Sn2—Yb1A^xv	180.0
Sn3B^i—Yb1A—Sn2^i	90.0	Mn1^xviii—Sn2—Yb1A	73.17 (3)
Sn3A—Yb1A—Sn2^i	90.0	Mn1^xv—Sn2—Yb1A	125.39 (6)
Sn3A^i—Yb1A—Sn2^i	90.0	Mn1^xiii—Sn2—Yb1A	73.17 (3)
Sn2^ii—Yb1A—Sn2^i	120.0	Mn1^ii—Sn2—Yb1A	125.39 (6)
Sn2^iii—Yb1A—Sn2^i	60.0	Mn1^xix—Sn2—Yb1A	73.17 (3)
Sn3B—Yb1A—Sn2	90.0	Mn1^vii—Sn2—Yb1A	73.17 (2)
Sn3B^i—Yb1A—Sn2	90.0	Sn2^ii—Sn2—Yb1A	60.0
Sn3A—Yb1A—Sn2	90.0	Yb1A^xv—Sn2—Yb1A	120.0
Sn3A^i—Yb1A—Sn2	90.0	Mn1^xviii—Sn2—Yb1A^xvi	125.39 (6)
Sn2^ii—Yb1A—Sn2	60.0	Mn1^xv—Sn2—Yb1A^xvi	73.17 (3)
Sn2^iii—Yb1A—Sn2	120.0	Mn1^xiii—Sn2—Yb1A^xvi	125.39 (6)
Sn2^i—Yb1A—Sn2	180.0	Mn1^ii—Sn2—Yb1A^xvi	73.17 (3)
Sn3B—Yb1A—Sn2^iv	90.0	Mn1^xix—Sn2—Yb1A^xvi	73.17 (3)
Sn3B^i—Yb1A—Sn2^iv	90.0	Mn1^vii—Sn2—Yb1A^xvi	73.17 (3)
Sn3A—Yb1A—Sn2^iv	90.0	Sn2^ii—Sn2—Yb1A^xvi	60.0
Sn3A^i—Yb1A—Sn2^iv	90.0	Yb1A^xv—Sn2—Yb1A^xvi	120.0
Sn2^ii—Yb1A—Sn2^iv	120.0	Yb1A—Sn2—Yb1A^xvi	120.0
Sn2^iii—Yb1A—Sn2^iv	60.0	Mn1^xviii—Sn2—Sn2^iv	54.61 (6)
Sn2^i—Yb1A—Sn2^iv	120.0	Mn1^xv—Sn2—Sn2^iv	106.83 (3)
Sn2—Yb1A—Sn2^iv	60.0	Mn1^xiii—Sn2—Sn2^iv	54.61 (6)
Sn3B—Yb1A—Sn2^v	90.0	Mn1^ii—Sn2—Sn2^iv	106.83 (3)
Sn3B^i—Yb1A—Sn2^v	90.0	Mn1^xix—Sn2—Sn2^iv	106.83 (3)
Sn3A—Yb1A—Sn2^v	90.0	Mn1^vii—Sn2—Sn2^iv	106.83 (3)
Sn3A^i—Yb1A—Sn2^v	90.0	Sn2^ii—Sn2—Sn2^iv	120.0
Sn2^ii—Yb1A—Sn2^v	60.0	Yb1A^xv—Sn2—Sn2^iv	60.0
Sn2^iii—Yb1A—Sn2^v	120.0	Yb1A—Sn2—Sn2^iv	60.0
Sn2^i—Yb1A—Sn2^v	60.0	Yb1A^xvi—Sn2—Sn2^iv	180.0
Sn2—Yb1A—Sn2^v	120.0	Mn1^xviii—Sn2—Sn2^xx	106.83 (2)
Sn2^iv—Yb1A—Sn2^v	180.0	Mn1^xv—Sn2—Sn2^xx	54.61 (6)
Sn3B—Yb1A—Mn1^vi	129.10 (6)	Mn1^xiii—Sn2—Sn2^xx	106.83 (3)
Sn3B^i—Yb1A—Mn1^vi	50.90 (6)	Mn1^ii—Sn2—Sn2^xx	54.61 (6)
Sn3A—Yb1A—Mn1^vi	129.10 (6)	Mn1^xix—Sn2—Sn2^xx	106.83 (2)
Sn3A^i—Yb1A—Mn1^vi	50.90 (6)	Mn1^vii—Sn2—Sn2^xx	106.83 (3)
Sn2^ii—Yb1A—Mn1^vi	132.23 (4)	Sn2^ii—Sn2—Sn2^xx	120.0
Sn2^iii—Yb1A—Mn1^vi	47.77 (4)	Yb1A^xv—Sn2—Sn2^xx	60.0
Sn2^i—Yb1A—Mn1^vi	47.77 (4)	Yb1A—Sn2—Sn2^xx	180.0
Sn2—Yb1A—Mn1^vi	132.23 (4)	Yb1A^xvi—Sn2—Sn2^xx	60.0
Sn2^iv—Yb1A—Mn1^vi	90.0	Sn2^iv—Sn2—Sn2^xx	120.0
Sn2^v—Yb1A—Mn1^vi	90.0	Sn2^v—Mn1—Sn2^ii	70.79 (12)
Sn3B—Yb1A—Mn1^vii	50.90 (6)	Sn2^v—Mn1—Mn1^xxi	120.10 (5)
Sn3B^i—Yb1A—Mn1^vii	129.10 (6)	Sn2^ii—Mn1—Mn1^xxi	59.90 (5)
Sn3A—Yb1A—Mn1^vii	50.90 (6)	Sn2^v—Mn1—Mn1^xxii	59.90 (5)
Sn3A^i—Yb1A—Mn1^vii	129.10 (6)	Sn2^ii—Mn1—Mn1^xxii	120.10 (5)
Sn2^ii—Yb1A—Mn1^vii	47.77 (4)	Mn1^xxi—Mn1—Mn1^xxii	180.0
Sn2^iii—Yb1A—Mn1^vii	132.23 (4)	Sn2^v—Mn1—Mn1^vii	120.11 (5)
Sn2^i—Yb1A—Mn1^vii	132.23 (4)	Sn2^ii—Mn1—Mn1^vii	59.89 (5)
Sn2—Yb1A—Mn1^vii	47.77 (4)	Mn1^xxi—Mn1—Mn1^vii	60.0
Sn2^iv—Yb1A—Mn1^vii	90.0	Mn1^xxii—Mn1—Mn1^vii	120.0
Sn2^v—Yb1A—Mn1^vii	90.0	Sn2^v—Mn1—Mn1^xxiii	59.89 (5)
Mn1^vi—Yb1A—Mn1^vii	180.0	Sn2^ii—Mn1—Mn1^xxiii	120.11 (5)
Sn3A^viii—Yb1B—Sn3A	180.000 (1)	Mn1^xxi—Mn1—Mn1^xxiii	120.0
Sn3A^viii—Yb1B—Sn3B^viii	0.000 (1)	Mn1^xxii—Mn1—Mn1^xxiii	60.0
Sn3A—Yb1B—Sn3B^viii	180.000 (1)	Mn1^vii—Mn1—Mn1^xxiii	180.0
Sn3A^viii—Yb1B—Sn3B	180.000 (1)	Sn2^v—Mn1—Sn1^ix	179.81 (11)
Sn3A—Yb1B—Sn3B	0.000 (1)	Sn2^ii—Mn1—Sn1^ix	109.40 (3)
Sn3B^viii—Yb1B—Sn3B	180.0	Mn1^xxi—Mn1—Sn1^ix	60.05 (5)
Sn3A^viii—Yb1B—Sn1^ix	90.000 (1)	Mn1^xxii—Mn1—Sn1^ix	119.95 (5)
Sn3A—Yb1B—Sn1^ix	90.000 (1)	Mn1^vii—Mn1—Sn1^ix	60.05 (5)
Sn3B^viii—Yb1B—Sn1^ix	90.0	Mn1^xxiii—Mn1—Sn1^ix	119.95 (5)
Sn3B—Yb1B—Sn1^ix	90.0	Sn2^v—Mn1—Sn1^v	109.40 (3)
Sn3A^viii—Yb1B—Sn1^iii	90.000 (1)	Sn2^ii—Mn1—Sn1^v	179.81 (11)
Sn3A—Yb1B—Sn1^iii	90.000 (1)	Mn1^xxi—Mn1—Sn1^v	119.95 (5)
Sn3B^viii—Yb1B—Sn1^iii	90.0	Mn1^xxii—Mn1—Sn1^v	60.05 (5)
Sn3B—Yb1B—Sn1^iii	90.0	Mn1^vii—Mn1—Sn1^v	119.95 (5)
Sn1^ix—Yb1B—Sn1^iii	180.0	Mn1^xxiii—Mn1—Sn1^v	60.05 (5)
Sn3A^viii—Yb1B—Sn1^viii	90.000 (1)	Sn1^ix—Mn1—Sn1^v	70.41 (12)
Sn3A—Yb1B—Sn1^viii	90.000 (1)	Sn2^v—Mn1—Sn3B^xxiv	77.37 (13)
Sn3B^viii—Yb1B—Sn1^viii	90.0	Sn2^ii—Mn1—Sn3B^xxiv	77.37 (13)
Sn3B—Yb1B—Sn1^viii	90.0	Mn1^xxi—Mn1—Sn3B^xxiv	61.20 (2)
Sn1^ix—Yb1B—Sn1^viii	120.0	Mn1^xxii—Mn1—Sn3B^xxiv	118.80 (2)
Sn1^iii—Yb1B—Sn1^viii	60.0	Mn1^vii—Mn1—Sn3B^xxiv	118.80 (2)
Sn3A^viii—Yb1B—Sn1	90.000 (1)	Mn1^xxiii—Mn1—Sn3B^xxiv	61.20 (2)
Sn3A—Yb1B—Sn1	90.000 (1)	Sn1^ix—Mn1—Sn3B^xxiv	102.66 (12)
Sn3B^viii—Yb1B—Sn1	90.0	Sn1^v—Mn1—Sn3B^xxiv	102.66 (12)
Sn3B—Yb1B—Sn1	90.0	Sn2^v—Mn1—Sn3B	77.37 (13)
Sn1^ix—Yb1B—Sn1	60.0	Sn2^ii—Mn1—Sn3B	77.37 (13)
Sn1^iii—Yb1B—Sn1	120.0	Mn1^xxi—Mn1—Sn3B	118.80 (2)
Sn1^viii—Yb1B—Sn1	180.0	Mn1^xxii—Mn1—Sn3B	61.20 (2)
Sn3A^viii—Yb1B—Sn1^x	90.0	Mn1^vii—Mn1—Sn3B	61.20 (2)
Sn3A—Yb1B—Sn1^x	90.0	Mn1^xxiii—Mn1—Sn3B	118.80 (2)
Sn3B^viii—Yb1B—Sn1^x	90.0	Sn1^ix—Mn1—Sn3B	102.66 (12)
Sn3B—Yb1B—Sn1^x	90.0	Sn1^v—Mn1—Sn3B	102.66 (12)
Sn1^ix—Yb1B—Sn1^x	120.0	Sn3B^xxiv—Mn1—Sn3B	148.9 (3)
Sn1^iii—Yb1B—Sn1^x	60.0	Sn2^v—Mn1—Sn3A	102.73 (12)
Sn1^viii—Yb1B—Sn1^x	120.0	Sn2^ii—Mn1—Sn3A	102.73 (12)
Sn1—Yb1B—Sn1^x	60.0	Mn1^xxi—Mn1—Sn3A	118.78 (2)
Sn3A^viii—Yb1B—Sn1^v	90.0	Mn1^xxii—Mn1—Sn3A	61.22 (2)
Sn3A—Yb1B—Sn1^v	90.0	Mn1^vii—Mn1—Sn3A	61.22 (2)
Sn3B^viii—Yb1B—Sn1^v	90.0	Mn1^xxiii—Mn1—Sn3A	118.78 (2)
Sn3B—Yb1B—Sn1^v	90.0	Sn1^ix—Mn1—Sn3A	77.24 (13)
Sn1^ix—Yb1B—Sn1^v	60.0	Sn1^v—Mn1—Sn3A	77.24 (13)
Sn1^iii—Yb1B—Sn1^v	120.0	Sn3B^xxiv—Mn1—Sn3A	179.9 (3)
Sn1^viii—Yb1B—Sn1^v	60.0	Sn3B—Mn1—Sn3A	31.23 (16)
Sn1—Yb1B—Sn1^v	120.0	Sn2^v—Mn1—Sn3A^xxiv	102.73 (12)
Sn1^x—Yb1B—Sn1^v	180.0	Sn2^ii—Mn1—Sn3A^xxiv	102.73 (12)
Sn3A^viii—Yb1B—Mn1^xi	50.71 (6)	Mn1^xxi—Mn1—Sn3A^xxiv	61.22 (2)
Sn3A—Yb1B—Mn1^xi	129.29 (6)	Mn1^xxii—Mn1—Sn3A^xxiv	118.78 (2)
Sn3B^viii—Yb1B—Mn1^xi	50.71 (6)	Mn1^vii—Mn1—Sn3A^xxiv	118.78 (2)
Sn3B—Yb1B—Mn1^xi	129.29 (6)	Mn1^xxiii—Mn1—Sn3A^xxiv	61.22 (2)
Sn1^ix—Yb1B—Mn1^xi	47.91 (4)	Sn1^ix—Mn1—Sn3A^xxiv	77.24 (13)
Sn1^iii—Yb1B—Mn1^xi	132.09 (4)	Sn1^v—Mn1—Sn3A^xxiv	77.24 (13)
Sn1^viii—Yb1B—Mn1^xi	132.09 (4)	Sn3B^xxiv—Mn1—Sn3A^xxiv	31.23 (16)
Sn1—Yb1B—Mn1^xi	47.91 (5)	Sn3B—Mn1—Sn3A^xxiv	179.9 (3)
Sn1^x—Yb1B—Mn1^xi	90.0	Sn3A—Mn1—Sn3A^xxiv	148.6 (3)
Sn1^v—Yb1B—Mn1^xi	90.0	Yb1B—Sn3A—Sn3B	180.000 (1)
Sn3A^viii—Yb1B—Mn1^xii	129.29 (6)	Yb1B—Sn3A—Mn1^xii	105.68 (15)
Sn3A—Yb1B—Mn1^xii	50.71 (6)	Sn3B—Sn3A—Mn1^xii	74.32 (15)
Sn3B^viii—Yb1B—Mn1^xii	129.29 (6)	Yb1B—Sn3A—Mn1^vii	105.68 (15)
Sn3B—Yb1B—Mn1^xii	50.71 (6)	Sn3B—Sn3A—Mn1^vii	74.32 (15)
Sn1^ix—Yb1B—Mn1^xii	132.09 (4)	Mn1^xii—Sn3A—Mn1^vii	148.6 (3)
Sn1^iii—Yb1B—Mn1^xii	47.91 (4)	Yb1B—Sn3A—Mn1	105.68 (15)
Sn1^viii—Yb1B—Mn1^xii	47.91 (4)	Sn3B—Sn3A—Mn1	74.32 (15)
Sn1—Yb1B—Mn1^xii	132.09 (5)	Mn1^xii—Sn3A—Mn1	112.98 (13)
Sn1^x—Yb1B—Mn1^xii	90.0	Mn1^vii—Sn3A—Mn1	57.55 (5)
Sn1^v—Yb1B—Mn1^xii	90.0	Yb1B—Sn3A—Mn1^xxv	105.68 (15)
Mn1^xi—Yb1B—Mn1^xii	180.0	Sn3B—Sn3A—Mn1^xxv	74.32 (15)
Mn1^xiii—Sn1—Mn1^ix	146.49 (5)	Mn1^xii—Sn3A—Mn1^xxv	57.55 (5)
Mn1^xiii—Sn1—Mn1^xiv	109.59 (12)	Mn1^vii—Sn3A—Mn1^xxv	112.98 (13)
Mn1^ix—Sn1—Mn1^xiv	59.91 (10)	Mn1—Sn3A—Mn1^xxv	148.6 (3)
Mn1^xiii—Sn1—Mn1^xv	59.91 (10)	Yb1B—Sn3A—Mn1^xxii	105.68 (15)
Mn1^ix—Sn1—Mn1^xv	109.59 (12)	Sn3B—Sn3A—Mn1^xxii	74.32 (15)
Mn1^xiv—Sn1—Mn1^xv	146.49 (5)	Mn1^xii—Sn3A—Mn1^xxii	57.55 (5)
Mn1^xiii—Sn1—Mn1^xi	146.49 (5)	Mn1^vii—Sn3A—Mn1^xxii	112.98 (13)
Mn1^ix—Sn1—Mn1^xi	59.91 (10)	Mn1—Sn3A—Mn1^xxii	57.55 (5)
Mn1^xiv—Sn1—Mn1^xi	59.91 (10)	Mn1^xxv—Sn3A—Mn1^xxii	112.98 (13)
Mn1^xv—Sn1—Mn1^xi	146.49 (5)	Yb1B—Sn3A—Mn1^xiii	105.68 (15)
Mn1^xiii—Sn1—Mn1^vii	59.91 (10)	Sn3B—Sn3A—Mn1^xiii	74.32 (15)
Mn1^ix—Sn1—Mn1^vii	146.49 (5)	Mn1^xii—Sn3A—Mn1^xiii	112.98 (13)
Mn1^xiv—Sn1—Mn1^vii	146.49 (5)	Mn1^vii—Sn3A—Mn1^xiii	57.55 (5)
Mn1^xv—Sn1—Mn1^vii	59.91 (10)	Mn1—Sn3A—Mn1^xiii	112.98 (13)
Mn1^xi—Sn1—Mn1^vii	109.59 (12)	Mn1^xxv—Sn3A—Mn1^xiii	57.55 (5)
Mn1^xiii—Sn1—Sn1^ix	106.75 (2)	Mn1^xxii—Sn3A—Mn1^xiii	148.6 (3)
Mn1^ix—Sn1—Sn1^ix	106.75 (2)	Yb1B—Sn3A—Sn3A^viii	0.0
Mn1^xiv—Sn1—Sn1^ix	106.75 (2)	Sn3B—Sn3A—Sn3A^viii	180.000 (1)
Mn1^xv—Sn1—Sn1^ix	106.75 (2)	Mn1^xii—Sn3A—Sn3A^viii	105.68 (15)
Mn1^xi—Sn1—Sn1^ix	54.79 (6)	Mn1^vii—Sn3A—Sn3A^viii	105.68 (15)
Mn1^vii—Sn1—Sn1^ix	54.79 (6)	Mn1—Sn3A—Sn3A^viii	105.68 (15)
Mn1^xiii—Sn1—Yb1B^xv	73.25 (2)	Mn1^xxv—Sn3A—Sn3A^viii	105.68 (15)
Mn1^ix—Sn1—Yb1B^xv	73.25 (2)	Mn1^xxii—Sn3A—Sn3A^viii	105.68 (15)
Mn1^xiv—Sn1—Yb1B^xv	73.25 (2)	Mn1^xiii—Sn3A—Sn3A^viii	105.68 (15)
Mn1^xv—Sn1—Yb1B^xv	73.25 (2)	Yb1B—Sn3A—Yb1A	180.0
Mn1^xi—Sn1—Yb1B^xv	125.21 (6)	Sn3B—Sn3A—Yb1A	0.0
Mn1^vii—Sn1—Yb1B^xv	125.21 (6)	Mn1^xii—Sn3A—Yb1A	74.32 (15)
Sn1^ix—Sn1—Yb1B^xv	180.0	Mn1^vii—Sn3A—Yb1A	74.32 (15)
Mn1^xiii—Sn1—Yb1B^xvi	125.21 (6)	Mn1—Sn3A—Yb1A	74.32 (15)
Mn1^ix—Sn1—Yb1B^xvi	73.25 (3)	Mn1^xxv—Sn3A—Yb1A	74.32 (15)
Mn1^xiv—Sn1—Yb1B^xvi	125.21 (6)	Mn1^xxii—Sn3A—Yb1A	74.32 (15)
Mn1^xv—Sn1—Yb1B^xvi	73.25 (3)	Mn1^xiii—Sn3A—Yb1A	74.32 (15)
Mn1^xi—Sn1—Yb1B^xvi	73.25 (3)	Sn3A^viii—Sn3A—Yb1A	180.000 (1)
Mn1^vii—Sn1—Yb1B^xvi	73.25 (3)	Yb1A—Sn3B—Sn3A	180.000 (1)
Sn1^ix—Sn1—Yb1B^xvi	60.0	Yb1A—Sn3B—Mn1^vii	105.56 (15)
Yb1B^xv—Sn1—Yb1B^xvi	120.0	Sn3A—Sn3B—Mn1^vii	74.44 (15)
Mn1^xiii—Sn1—Yb1B	73.25 (3)	Yb1A—Sn3B—Mn1^xii	105.56 (15)
Mn1^ix—Sn1—Yb1B	125.21 (6)	Sn3A—Sn3B—Mn1^xii	74.44 (15)
Mn1^xiv—Sn1—Yb1B	73.25 (2)	Mn1^vii—Sn3B—Mn1^xii	148.9 (3)
Mn1^xv—Sn1—Yb1B	125.21 (6)	Yb1A—Sn3B—Mn1^xiii	105.56 (15)
Mn1^xi—Sn1—Yb1B	73.25 (3)	Sn3A—Sn3B—Mn1^xiii	74.44 (15)
Mn1^vii—Sn1—Yb1B	73.25 (3)	Mn1^vii—Sn3B—Mn1^xiii	57.59 (5)
Sn1^ix—Sn1—Yb1B	60.0	Mn1^xii—Sn3B—Mn1^xiii	113.09 (13)
Yb1B^xv—Sn1—Yb1B	120.0	Yb1A—Sn3B—Mn1^xxv	105.56 (15)
Yb1B^xvi—Sn1—Yb1B	120.0	Sn3A—Sn3B—Mn1^xxv	74.44 (15)
Mn1^xiii—Sn1—Sn1^x	54.79 (6)	Mn1^vii—Sn3B—Mn1^xxv	113.09 (13)
Mn1^ix—Sn1—Sn1^x	106.75 (3)	Mn1^xii—Sn3B—Mn1^xxv	57.59 (5)
Mn1^xiv—Sn1—Sn1^x	54.79 (6)	Mn1^xiii—Sn3B—Mn1^xxv	57.59 (5)
Mn1^xv—Sn1—Sn1^x	106.75 (3)	Yb1A—Sn3B—Mn1^xxii	105.56 (15)
Mn1^xi—Sn1—Sn1^x	106.75 (3)	Sn3A—Sn3B—Mn1^xxii	74.44 (15)
Mn1^vii—Sn1—Sn1^x	106.75 (3)	Mn1^vii—Sn3B—Mn1^xxii	113.09 (13)
Sn1^ix—Sn1—Sn1^x	120.0	Mn1^xii—Sn3B—Mn1^xxii	57.59 (5)
Yb1B^xv—Sn1—Sn1^x	60.0	Mn1^xiii—Sn3B—Mn1^xxii	148.9 (3)
Yb1B^xvi—Sn1—Sn1^x	180.0	Mn1^xxv—Sn3B—Mn1^xxii	113.09 (13)
Yb1B—Sn1—Sn1^x	60.0	Yb1A—Sn3B—Mn1	105.56 (15)
Mn1^xiii—Sn1—Sn1^xvii	106.75 (3)	Sn3A—Sn3B—Mn1	74.44 (15)
Mn1^ix—Sn1—Sn1^xvii	54.79 (6)	Mn1^vii—Sn3B—Mn1	57.59 (5)
Mn1^xiv—Sn1—Sn1^xvii	106.75 (3)	Mn1^xii—Sn3B—Mn1	113.09 (13)
Mn1^xv—Sn1—Sn1^xvii	54.79 (6)	Mn1^xiii—Sn3B—Mn1	113.09 (13)
Mn1^xi—Sn1—Sn1^xvii	106.75 (3)	Mn1^xxv—Sn3B—Mn1	148.9 (3)
Mn1^vii—Sn1—Sn1^xvii	106.75 (2)	Mn1^xxii—Sn3B—Mn1	57.59 (5)
Sn1^ix—Sn1—Sn1^xvii	120.0	Yb1A—Sn3B—Sn3B^i	0.0
Yb1B^xv—Sn1—Sn1^xvii	60.0	Sn3A—Sn3B—Sn3B^i	180.000 (1)
Yb1B^xvi—Sn1—Sn1^xvii	60.0	Mn1^vii—Sn3B—Sn3B^i	105.56 (15)
Yb1B—Sn1—Sn1^xvii	180.0	Mn1^xii—Sn3B—Sn3B^i	105.56 (15)
Sn1^x—Sn1—Sn1^xvii	120.0	Mn1^xiii—Sn3B—Sn3B^i	105.56 (15)
Mn1^xviii—Sn2—Mn1^xv	146.33 (5)	Mn1^xxv—Sn3B—Sn3B^i	105.56 (15)
Mn1^xviii—Sn2—Mn1^xiii	109.21 (12)	Mn1^xxii—Sn3B—Sn3B^i	105.56 (15)
Mn1^xv—Sn2—Mn1^xiii	60.21 (10)	Mn1—Sn3B—Sn3B^i	105.56 (15)
Mn1^xviii—Sn2—Mn1^ii	60.21 (10)	Yb1A—Sn3B—Yb1B	180.0
Mn1^xv—Sn2—Mn1^ii	109.21 (12)	Sn3A—Sn3B—Yb1B	0.000 (1)
Mn1^xiii—Sn2—Mn1^ii	146.33 (5)	Mn1^vii—Sn3B—Yb1B	74.44 (15)
Mn1^xviii—Sn2—Mn1^xix	60.21 (10)	Mn1^xii—Sn3B—Yb1B	74.44 (15)
Mn1^xv—Sn2—Mn1^xix	146.33 (5)	Mn1^xiii—Sn3B—Yb1B	74.44 (15)
Mn1^xiii—Sn2—Mn1^xix	146.33 (5)	Mn1^xxv—Sn3B—Yb1B	74.44 (15)
Mn1^ii—Sn2—Mn1^xix	60.21 (10)	Mn1^xxii—Sn3B—Yb1B	74.44 (15)
Mn1^xviii—Sn2—Mn1^vii	146.33 (5)	Mn1—Sn3B—Yb1B	74.44 (15)
Mn1^xv—Sn2—Mn1^vii	60.21 (10)	Sn3B^i—Sn3B—Yb1B	180.0

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