Ta1.40(1)Mn4.60(1)Si5: distribution of the Ta and Mn atoms

Bobev, S.; Bauer, E.D.; Sarrao, J.L.

doi:10.1107/S1600536806005873

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Ta_1.40(1)Mn_4.60(1)Si₅: distribution of the Ta and Mn atoms

S. Bobev, E. D. Bauer and J. L. Sarrao

The title compound is closely related to the previously described Ta₂Mn₄Si₅ structure which was studied by powder methods [Steinmetz & Roques (1977). J. Less Common Metals, 52, 247-258]. The present single-crystal study shows a different ordering pattern of Ta and Mn over the metal sites and a small solid solubility range.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806005873/hb2007sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806005873/hb2007Isup2.hkl Contains datablock I

checkCIF report

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (i-Si) = 0.001 Å
Disorder in main residue
R factor = 0.019
wR factor = 0.048
Data-to-parameter ratio = 11.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT301_ALERT_3_C Main Residue  Disorder .........................      12.00 Perc.

Alert level G
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  Mn4.60 Si5 Ta1.40
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Mn        18.40     18.43   -0.03
           Si        20.00     20.00    0.00
           Ta         5.60      5.57    0.03

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

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

Computing details top

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: SHELXL97.

(I) top

Crystal data top

Mn_4.60Si₅Ta_1.40	F(000) = 1149
M_r = 646.50	D_x = 7.668 Mg m⁻³
Orthorhombic, Ibam	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I 2 2c	Cell parameters from 2157 reflections
a = 15.5206 (19) Å	θ = 2.6–28.7°
b = 7.3856 (9) Å	µ = 38.23 mm⁻¹
c = 4.8852 (6) Å	T = 100 K
V = 559.99 (12) Å³	Needle, black
Z = 4	0.09 × 0.03 × 0.03 mm

Data collection top

Bruker SMART APEX diffractometer	405 independent reflections
Radiation source: fine-focus sealed tube	386 reflections with I > \2s(I)
Graphite monochromator	R_int = 0.035
Detector resolution: 8.3 pixels mm^-1	θ_max = 28.7°, θ_min = 2.6°
ω scans	h = −20→15
Absorption correction: multi-scan SADABS (Sheldrick, 2003)	k = −9→9
T_min = 0.130, T_max = 0.319	l = −5→6
2157 measured reflections

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F² > 2σ(F²)] = 0.019	Secondary atom site location: difference Fourier map
wR(F²) = 0.048	w = 1/[σ²(F_o²) + (0.0257P)² + 0.8189P] where P = (F_o² + 2F_c²)/3
S = 1.12	(Δ/σ)_max < 0.001
405 reflections	Δρ_max = 1.32 e Å⁻³
34 parameters	Δρ_min = −1.15 e Å⁻³

Special details top

Experimental. Data collection is performed with four batch runs at φ = 0.00 ° (450 frames), at φ = 90.00 ° (450 frames), at φ = 180.00 ° (300 frames), and at φ = 270.00 (150 frames). Frame width = 0.40 \& 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 (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Mn1	0.43929 (6)	0.24589 (12)	0.0000	0.0038 (3)
Mn2	0.30649 (6)	0.0000	0.2500	0.0043 (2)
Ta	0.142046 (19)	0.11717 (4)	0.0000	0.00401 (14)	0.696 (4)
Mn	0.142046 (19)	0.11717 (4)	0.0000	0.00401 (14)	0.304 (4)
Si1	0.0000	0.0000	0.2500	0.0043 (5)
Si2	0.28835 (10)	0.2928 (2)	0.0000	0.0048 (4)
Si3	0.06686 (11)	0.4197 (2)	0.0000	0.0057 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Mn1	0.0033 (4)	0.0029 (5)	0.0052 (4)	0.0000 (3)	0.000	0.000
Mn2	0.0042 (4)	0.0045 (4)	0.0043 (4)	0.000	0.000	0.0002 (4)
Ta	0.0034 (2)	0.0036 (2)	0.0050 (2)	−0.00033 (11)	0.000	0.000
Mn	0.0034 (2)	0.0036 (2)	0.0050 (2)	−0.00033 (11)	0.000	0.000
Si1	0.0037 (10)	0.0038 (11)	0.0054 (10)	0.000	0.000	0.000
Si2	0.0042 (8)	0.0038 (8)	0.0062 (8)	0.0009 (6)	0.000	0.000
Si3	0.0040 (8)	0.0060 (8)	0.0070 (8)	−0.0011 (7)	0.000	0.000

Geometric parameters (Å, º) top

Mn1—Si3ⁱ	2.327 (2)	Ta—Mn2^vi	2.9589 (9)
Mn1—Si2	2.3681 (19)	Ta—Ta^x	2.9936 (5)
Mn1—Si3ⁱⁱ	2.411 (2)	Si1—Mn1ⁱⁱⁱ	2.4293 (8)
Mn1—Si1ⁱⁱⁱ	2.4293 (8)	Si1—Mn1ⁱⁱ	2.4293 (8)
Mn1—Si1^iv	2.4293 (8)	Si1—Mn1^xi	2.4293 (8)
Mn1—Si3^v	2.7332 (9)	Si1—Mn1^xii	2.4293 (8)
Mn1—Si3ⁱⁱⁱ	2.7332 (9)	Si1—Si1^xiii	2.4426 (3)
Mn1—Ta^v	2.9296 (6)	Si1—Si1^ix	2.4426 (3)
Mn1—Mn^v	2.9296 (6)	Si1—Mn^ix	2.6647 (4)
Mn1—Taⁱⁱⁱ	2.9296 (6)	Si1—Ta^ix	2.6647 (4)
Mn1—Mnⁱⁱⁱ	2.9296 (6)	Si1—Mn^viii	2.6647 (4)
Mn1—Mn2^vi	3.0063 (10)	Si1—Ta^viii	2.6647 (4)
Mn2—Si3ⁱⁱⁱ	2.3889 (17)	Si1—Ta^xiv	2.6647 (4)
Mn2—Si3ⁱⁱ	2.3889 (17)	Si1—Mn^xiv	2.6647 (4)
Mn2—Mn2^vii	2.4426 (3)	Si2—Mn2ⁱⁱⁱ	2.4498 (15)
Mn2—Mn2^vi	2.4426 (3)	Si2—Mn2^xv	2.4498 (15)
Mn2—Si2ⁱⁱ	2.4498 (15)	Si2—Mn2^vi	2.4991 (15)
Mn2—Si2ⁱⁱⁱ	2.4498 (15)	Si2—Mn^xvi	2.6283 (18)
Mn2—Si2^viii	2.4991 (15)	Si2—Ta^xvi	2.6283 (18)
Mn2—Si2	2.4991 (15)	Si2—Mnⁱⁱⁱ	2.7524 (8)
Mn2—Ta	2.9589 (9)	Si2—Taⁱⁱⁱ	2.7524 (8)
Mn2—Ta^viii	2.9589 (9)	Si2—Ta^v	2.7524 (8)
Mn2—Mn^viii	2.9589 (9)	Si3—Mn1^xii	2.327 (2)
Ta—Si3	2.5205 (19)	Si3—Mn2ⁱⁱⁱ	2.3890 (17)
Ta—Si2	2.6149 (17)	Si3—Mn2^xv	2.3890 (17)
Ta—Si2ⁱⁱ	2.6283 (18)	Si3—Si3^xvii	2.391 (4)
Ta—Si1^ix	2.6648 (4)	Si3—Mn1^xvi	2.411 (2)
Ta—Si1	2.6648 (4)	Si3—Si3^xviii	2.7156 (16)
Ta—Si2ⁱⁱⁱ	2.7524 (8)	Si3—Si3^xix	2.7156 (16)
Ta—Si2^v	2.7524 (8)	Si3—Mn1^v	2.7332 (9)
Ta—Mn1^v	2.9296 (6)	Si3—Mn1ⁱⁱⁱ	2.7332 (9)
Ta—Mn1ⁱⁱⁱ	2.9296 (6)

Si3ⁱ—Mn1—Si2	156.71 (7)	Mn2—Ta—Mn2^vi	48.756 (16)
Si3ⁱ—Mn1—Si3ⁱⁱ	60.57 (8)	Si3—Ta—Ta^x	120.827 (15)
Si2—Mn1—Si3ⁱⁱ	96.13 (7)	Si2—Ta—Ta^x	106.66 (2)
Si3ⁱ—Mn1—Si1ⁱⁱⁱ	94.35 (5)	Si2ⁱⁱ—Ta—Ta^x	58.193 (14)
Si2—Mn1—Si1ⁱⁱⁱ	105.71 (5)	Si1^ix—Ta—Ta^x	55.825 (6)
Si3ⁱⁱ—Mn1—Si1ⁱⁱⁱ	141.93 (4)	Si1—Ta—Ta^x	100.730 (11)
Si3ⁱ—Mn1—Si1^iv	94.35 (5)	Si2ⁱⁱⁱ—Ta—Ta^x	149.75 (4)
Si2—Mn1—Si1^iv	105.71 (5)	Si2^v—Ta—Ta^x	54.24 (3)
Si3ⁱⁱ—Mn1—Si1^iv	141.93 (4)	Mn1^v—Ta—Ta^x	61.268 (17)
Si1ⁱⁱⁱ—Mn1—Si1^iv	60.36 (2)	Mn1ⁱⁱⁱ—Ta—Ta^x	151.63 (2)
Si3ⁱ—Mn1—Si3^v	78.15 (6)	Mn2—Ta—Ta^x	99.654 (10)
Si2—Mn1—Si3^v	91.77 (5)	Mn2^vi—Ta—Ta^x	59.611 (10)
Si3ⁱⁱ—Mn1—Si3^v	63.36 (4)	Mn1ⁱⁱⁱ—Si1—Mn1ⁱⁱ	134.36 (4)
Si1ⁱⁱⁱ—Mn1—Si3^v	143.94 (4)	Mn1ⁱⁱⁱ—Si1—Mn1^xi	119.64 (2)
Si1^iv—Mn1—Si3^v	84.83 (4)	Mn1ⁱⁱ—Si1—Mn1^xi	78.83 (3)
Si3ⁱ—Mn1—Si3ⁱⁱⁱ	78.15 (6)	Mn1ⁱⁱⁱ—Si1—Mn1^xii	78.83 (3)
Si2—Mn1—Si3ⁱⁱⁱ	91.77 (5)	Mn1ⁱⁱ—Si1—Mn1^xii	119.64 (2)
Si3ⁱⁱ—Mn1—Si3ⁱⁱⁱ	63.36 (4)	Mn1^xi—Si1—Mn1^xii	134.36 (4)
Si1ⁱⁱⁱ—Mn1—Si3ⁱⁱⁱ	84.83 (4)	Mn1ⁱⁱⁱ—Si1—Si1^xiii	59.818 (11)
Si1^iv—Mn1—Si3ⁱⁱⁱ	143.94 (4)	Mn1ⁱⁱ—Si1—Si1^xiii	120.182 (11)
Si3^v—Mn1—Si3ⁱⁱⁱ	126.68 (8)	Mn1^xi—Si1—Si1^xiii	59.818 (11)
Si3ⁱ—Mn1—Ta^v	123.230 (17)	Mn1^xii—Si1—Si1^xiii	120.182 (11)
Si2—Mn1—Ta^v	61.53 (2)	Mn1ⁱⁱⁱ—Si1—Si1^ix	120.182 (11)
Si3ⁱⁱ—Mn1—Ta^v	109.14 (3)	Mn1ⁱⁱ—Si1—Si1^ix	59.818 (11)
Si1ⁱⁱⁱ—Mn1—Ta^v	108.64 (3)	Mn1^xi—Si1—Si1^ix	120.182 (11)
Si1^iv—Mn1—Ta^v	58.753 (14)	Mn1^xii—Si1—Si1^ix	59.818 (11)
Si3^v—Mn1—Ta^v	52.72 (4)	Si1^xiii—Si1—Si1^ix	180.0
Si3ⁱⁱⁱ—Mn1—Ta^v	152.19 (5)	Mn1ⁱⁱⁱ—Si1—Mn^ix	143.34 (2)
Si3ⁱ—Mn1—Mn^v	123.230 (17)	Mn1ⁱⁱ—Si1—Mn^ix	80.77 (2)
Si2—Mn1—Mn^v	61.53 (2)	Mn1^xi—Si1—Mn^ix	70.041 (18)
Si3ⁱⁱ—Mn1—Mn^v	109.14 (3)	Mn1^xii—Si1—Mn^ix	72.52 (2)
Si1ⁱⁱⁱ—Mn1—Mn^v	108.64 (3)	Si1^xiii—Si1—Mn^ix	117.279 (5)
Si1^iv—Mn1—Mn^v	58.753 (14)	Si1^ix—Si1—Mn^ix	62.721 (5)
Si3^v—Mn1—Mn^v	52.72 (4)	Mn1ⁱⁱⁱ—Si1—Ta^ix	143.34 (2)
Si3ⁱⁱⁱ—Mn1—Mn^v	152.19 (5)	Mn1ⁱⁱ—Si1—Ta^ix	80.77 (2)
Si3ⁱ—Mn1—Taⁱⁱⁱ	123.230 (17)	Mn1^xi—Si1—Ta^ix	70.041 (18)
Si2—Mn1—Taⁱⁱⁱ	61.53 (2)	Mn1^xii—Si1—Ta^ix	72.52 (2)
Si3ⁱⁱ—Mn1—Taⁱⁱⁱ	109.14 (3)	Si1^xiii—Si1—Ta^ix	117.279 (5)
Si1ⁱⁱⁱ—Mn1—Taⁱⁱⁱ	58.753 (14)	Si1^ix—Si1—Ta^ix	62.721 (5)
Si1^iv—Mn1—Taⁱⁱⁱ	108.64 (3)	Mn1ⁱⁱⁱ—Si1—Mn^viii	72.52 (2)
Si3^v—Mn1—Taⁱⁱⁱ	152.19 (5)	Mn1ⁱⁱ—Si1—Mn^viii	70.041 (18)
Si3ⁱⁱⁱ—Mn1—Taⁱⁱⁱ	52.72 (4)	Mn1^xi—Si1—Mn^viii	80.77 (2)
Ta^v—Mn1—Taⁱⁱⁱ	112.97 (3)	Mn1^xii—Si1—Mn^viii	143.34 (2)
Mn^v—Mn1—Taⁱⁱⁱ	112.97 (3)	Si1^xiii—Si1—Mn^viii	62.721 (5)
Si3ⁱ—Mn1—Mnⁱⁱⁱ	123.230 (17)	Si1^ix—Si1—Mn^viii	117.279 (5)
Si2—Mn1—Mnⁱⁱⁱ	61.53 (2)	Mn^ix—Si1—Mn^viii	142.098 (14)
Si3ⁱⁱ—Mn1—Mnⁱⁱⁱ	109.14 (3)	Ta^ix—Si1—Mn^viii	142.098 (14)
Si1ⁱⁱⁱ—Mn1—Mnⁱⁱⁱ	58.753 (14)	Mn1ⁱⁱⁱ—Si1—Ta^viii	72.52 (2)
Si1^iv—Mn1—Mnⁱⁱⁱ	108.64 (3)	Mn1ⁱⁱ—Si1—Ta^viii	70.041 (18)
Si3^v—Mn1—Mnⁱⁱⁱ	152.19 (5)	Mn1^xi—Si1—Ta^viii	80.77 (2)
Si3ⁱⁱⁱ—Mn1—Mnⁱⁱⁱ	52.72 (4)	Mn1^xii—Si1—Ta^viii	143.34 (2)
Ta^v—Mn1—Mnⁱⁱⁱ	112.97 (3)	Si1^xiii—Si1—Ta^viii	62.721 (5)
Mn^v—Mn1—Mnⁱⁱⁱ	112.97 (3)	Si1^ix—Si1—Ta^viii	117.279 (5)
Si3ⁱ—Mn1—Mn2^vi	105.42 (5)	Mn^ix—Si1—Ta^viii	142.098 (14)
Si2—Mn1—Mn2^vi	53.85 (4)	Ta^ix—Si1—Ta^viii	142.098 (14)
Si3ⁱⁱ—Mn1—Mn2^vi	50.89 (4)	Mn1ⁱⁱⁱ—Si1—Ta^xiv	80.77 (2)
Si1ⁱⁱⁱ—Mn1—Mn2^vi	159.53 (4)	Mn1ⁱⁱ—Si1—Ta^xiv	143.34 (2)
Si1^iv—Mn1—Mn2^vi	121.895 (14)	Mn1^xi—Si1—Ta^xiv	72.52 (2)
Si3^v—Mn1—Mn2^vi	48.91 (4)	Mn1^xii—Si1—Ta^xiv	70.041 (18)
Si3ⁱⁱⁱ—Mn1—Mn2^vi	93.95 (4)	Si1^xiii—Si1—Ta^xiv	62.721 (5)
Ta^v—Mn1—Mn2^vi	64.812 (16)	Si1^ix—Si1—Ta^xiv	117.279 (5)
Mn^v—Mn1—Mn2^vi	64.812 (16)	Mn^ix—Si1—Ta^xiv	68.349 (13)
Taⁱⁱⁱ—Mn1—Mn2^vi	104.59 (3)	Ta^ix—Si1—Ta^xiv	68.349 (13)
Mnⁱⁱⁱ—Mn1—Mn2^vi	104.59 (3)	Mn^viii—Si1—Ta^xiv	125.442 (10)
Si3ⁱⁱⁱ—Mn2—Si3ⁱⁱ	69.27 (6)	Ta^viii—Si1—Ta^xiv	125.442 (10)
Si3ⁱⁱⁱ—Mn2—Mn2^vii	59.25 (2)	Mn1ⁱⁱⁱ—Si1—Mn^xiv	80.77 (2)
Si3ⁱⁱ—Mn2—Mn2^vii	120.75 (2)	Mn1ⁱⁱ—Si1—Mn^xiv	143.34 (2)
Si3ⁱⁱⁱ—Mn2—Mn2^vi	120.75 (2)	Mn1^xi—Si1—Mn^xiv	72.52 (2)
Si3ⁱⁱ—Mn2—Mn2^vi	59.25 (2)	Mn1^xii—Si1—Mn^xiv	70.041 (18)
Mn2^vii—Mn2—Mn2^vi	180.0	Si1^xiii—Si1—Mn^xiv	62.721 (5)
Si3ⁱⁱⁱ—Mn2—Si2ⁱⁱ	154.75 (6)	Si1^ix—Si1—Mn^xiv	117.279 (5)
Si3ⁱⁱ—Mn2—Si2ⁱⁱ	94.84 (5)	Mn^ix—Si1—Mn^xiv	68.349 (13)
Mn2^vii—Mn2—Si2ⁱⁱ	119.90 (2)	Ta^ix—Si1—Mn^xiv	68.349 (13)
Mn2^vi—Mn2—Si2ⁱⁱ	60.10 (2)	Mn^viii—Si1—Mn^xiv	125.442 (10)
Si3ⁱⁱⁱ—Mn2—Si2ⁱⁱⁱ	94.84 (5)	Ta^viii—Si1—Mn^xiv	125.442 (10)
Si3ⁱⁱ—Mn2—Si2ⁱⁱⁱ	154.75 (6)	Mn1—Si2—Mn2ⁱⁱⁱ	133.30 (6)
Mn2^vii—Mn2—Si2ⁱⁱⁱ	60.10 (2)	Mn1—Si2—Mn2^xv	133.30 (6)
Mn2^vi—Mn2—Si2ⁱⁱⁱ	119.90 (2)	Mn2ⁱⁱⁱ—Si2—Mn2^xv	59.81 (4)
Si2ⁱⁱ—Mn2—Si2ⁱⁱⁱ	106.13 (8)	Mn1—Si2—Mn2	76.24 (5)
Si3ⁱⁱⁱ—Mn2—Si2^viii	93.31 (5)	Mn2ⁱⁱⁱ—Si2—Mn2	111.38 (3)
Si3ⁱⁱ—Mn2—Si2^viii	97.33 (5)	Mn2^xv—Si2—Mn2	148.42 (7)
Mn2^vii—Mn2—Si2^viii	60.75 (2)	Mn1—Si2—Mn2^vi	76.24 (5)
Mn2^vi—Mn2—Si2^viii	119.25 (2)	Mn2ⁱⁱⁱ—Si2—Mn2^vi	148.42 (7)
Si2ⁱⁱ—Mn2—Si2^viii	68.61 (3)	Mn2^xv—Si2—Mn2^vi	111.39 (3)
Si2ⁱⁱⁱ—Mn2—Si2^viii	103.25 (3)	Mn2—Si2—Mn2^vi	58.51 (4)
Si3ⁱⁱⁱ—Mn2—Si2	97.33 (5)	Mn1—Si2—Ta	141.87 (8)
Si3ⁱⁱ—Mn2—Si2	93.31 (5)	Mn2ⁱⁱⁱ—Si2—Ta	77.76 (5)
Mn2^vii—Mn2—Si2	119.25 (2)	Mn2^xv—Si2—Ta	77.76 (5)
Mn2^vi—Mn2—Si2	60.75 (2)	Mn2—Si2—Ta	70.66 (5)
Si2ⁱⁱ—Mn2—Si2	103.25 (3)	Mn2^vi—Si2—Ta	70.66 (5)
Si2ⁱⁱⁱ—Mn2—Si2	68.61 (3)	Mn1—Si2—Mn^xvi	74.13 (5)
Si2^viii—Mn2—Si2	167.06 (8)	Mn2ⁱⁱⁱ—Si2—Mn^xvi	71.18 (5)
Si3ⁱⁱⁱ—Mn2—Ta	148.01 (4)	Mn2^xv—Si2—Mn^xvi	71.18 (5)
Si3ⁱⁱ—Mn2—Ta	124.84 (2)	Mn2—Si2—Mn^xvi	137.94 (5)
Mn2^vii—Mn2—Ta	114.379 (8)	Mn2^vi—Si2—Mn^xvi	137.94 (5)
Mn2^vi—Mn2—Ta	65.622 (8)	Ta—Si2—Mn^xvi	144.00 (7)
Si2ⁱⁱ—Mn2—Ta	57.22 (4)	Mn1—Si2—Ta^xvi	74.13 (5)
Si2ⁱⁱⁱ—Mn2—Ta	60.31 (3)	Mn2ⁱⁱⁱ—Si2—Ta^xvi	71.18 (5)
Si2^viii—Mn2—Ta	110.95 (5)	Mn2^xv—Si2—Ta^xvi	71.18 (5)
Si2—Mn2—Ta	56.50 (4)	Mn2—Si2—Ta^xvi	137.94 (5)
Si3ⁱⁱⁱ—Mn2—Ta^viii	124.85 (2)	Mn2^vi—Si2—Ta^xvi	137.94 (5)
Si3ⁱⁱ—Mn2—Ta^viii	148.01 (4)	Ta—Si2—Ta^xvi	144.00 (7)
Mn2^vii—Mn2—Ta^viii	65.622 (8)	Mn1—Si2—Mnⁱⁱⁱ	69.33 (3)
Mn2^vi—Mn2—Ta^viii	114.379 (8)	Mn2ⁱⁱⁱ—Si2—Mnⁱⁱⁱ	69.05 (3)
Si2ⁱⁱ—Mn2—Ta^viii	60.31 (3)	Mn2^xv—Si2—Mnⁱⁱⁱ	121.82 (6)
Si2ⁱⁱⁱ—Mn2—Ta^viii	57.22 (4)	Mn2—Si2—Mnⁱⁱⁱ	74.41 (2)
Si2^viii—Mn2—Ta^viii	56.50 (4)	Mn2^vi—Si2—Mnⁱⁱⁱ	126.77 (6)
Si2—Mn2—Ta^viii	110.95 (5)	Ta—Si2—Mnⁱⁱⁱ	117.43 (3)
Ta—Mn2—Ta^viii	60.78 (2)	Mn^xvi—Si2—Mnⁱⁱⁱ	67.56 (3)
Si3ⁱⁱⁱ—Mn2—Mn^viii	124.85 (2)	Ta^xvi—Si2—Mnⁱⁱⁱ	67.56 (3)
Si3ⁱⁱ—Mn2—Mn^viii	148.01 (4)	Mn1—Si2—Taⁱⁱⁱ	69.33 (3)
Mn2^vii—Mn2—Mn^viii	65.622 (8)	Mn2ⁱⁱⁱ—Si2—Taⁱⁱⁱ	69.05 (3)
Mn2^vi—Mn2—Mn^viii	114.379 (8)	Mn2^xv—Si2—Taⁱⁱⁱ	121.82 (6)
Si2ⁱⁱ—Mn2—Mn^viii	60.31 (3)	Mn2—Si2—Taⁱⁱⁱ	74.41 (2)
Si2ⁱⁱⁱ—Mn2—Mn^viii	57.22 (4)	Mn2^vi—Si2—Taⁱⁱⁱ	126.77 (6)
Si2^viii—Mn2—Mn^viii	56.50 (4)	Ta—Si2—Taⁱⁱⁱ	117.43 (3)
Si2—Mn2—Mn^viii	110.95 (5)	Mn^xvi—Si2—Taⁱⁱⁱ	67.56 (3)
Si3—Ta—Si2	87.85 (6)	Ta^xvi—Si2—Taⁱⁱⁱ	67.56 (3)
Si3—Ta—Si2ⁱⁱ	176.69 (5)	Mn1—Si2—Ta^v	69.33 (3)
Si2—Ta—Si2ⁱⁱ	95.46 (3)	Mn2ⁱⁱⁱ—Si2—Ta^v	121.82 (6)
Si3—Ta—Si1^ix	84.54 (4)	Mn2^xv—Si2—Ta^v	69.05 (3)
Si2—Ta—Si1^ix	151.581 (12)	Mn2—Si2—Ta^v	126.77 (6)
Si2ⁱⁱ—Ta—Si1^ix	92.52 (3)	Mn2^vi—Si2—Ta^v	74.41 (2)
Si3—Ta—Si1	84.54 (4)	Ta—Si2—Ta^v	117.43 (3)
Si2—Ta—Si1	151.581 (12)	Ta^xvi—Si2—Ta^v	67.56 (3)
Si2ⁱⁱ—Ta—Si1	92.52 (3)	Mnⁱⁱⁱ—Si2—Ta^v	125.10 (6)
Si1^ix—Ta—Si1	54.557 (10)	Mn1^xii—Si3—Mn2ⁱⁱⁱ	146.15 (4)
Si3—Ta—Si2ⁱⁱⁱ	88.14 (4)	Mn1^xii—Si3—Mn2^xv	146.15 (4)
Si2—Ta—Si2ⁱⁱⁱ	62.57 (3)	Mn2ⁱⁱⁱ—Si3—Mn2^xv	61.49 (5)
Si2ⁱⁱ—Ta—Si2ⁱⁱⁱ	93.38 (5)	Mn1^xii—Si3—Si3^xvii	61.46 (8)
Si1^ix—Ta—Si2ⁱⁱⁱ	144.09 (3)	Mn2ⁱⁱⁱ—Si3—Si3^xvii	126.23 (9)
Si1—Ta—Si2ⁱⁱⁱ	89.80 (3)	Mn2^xv—Si3—Si3^xvii	126.23 (9)
Si3—Ta—Si2^v	88.14 (4)	Mn1^xii—Si3—Mn1^xvi	119.43 (8)
Si2—Ta—Si2^v	62.57 (3)	Mn2ⁱⁱⁱ—Si3—Mn1^xvi	77.55 (5)
Si2ⁱⁱ—Ta—Si2^v	93.38 (5)	Mn2^xv—Si3—Mn1^xvi	77.55 (5)
Si1^ix—Ta—Si2^v	89.80 (3)	Si3^xvii—Si3—Mn1^xvi	57.97 (8)
Si1—Ta—Si2^v	144.09 (3)	Mn1^xii—Si3—Ta	85.88 (6)
Si2ⁱⁱⁱ—Ta—Si2^v	125.11 (6)	Mn2ⁱⁱⁱ—Si3—Ta	80.75 (5)
Si3—Ta—Mn1^v	59.64 (2)	Mn2^xv—Si3—Ta	80.75 (5)
Si2—Ta—Mn1^v	101.71 (3)	Si3^xvii—Si3—Ta	147.34 (12)
Si2ⁱⁱ—Ta—Mn1^v	119.459 (19)	Mn1^xvi—Si3—Ta	154.69 (8)
Si1^ix—Ta—Mn1^v	51.206 (18)	Mn1^xii—Si3—Si3^xviii	103.28 (2)
Si1—Ta—Mn1^v	97.92 (2)	Mn2ⁱⁱⁱ—Si3—Si3^xviii	55.36 (3)
Si2ⁱⁱⁱ—Ta—Mn1^v	145.65 (4)	Mn2^xv—Si3—Si3^xviii	110.57 (6)
Si2^v—Ta—Mn1^v	49.14 (4)	Si3^xvii—Si3—Si3^xviii	77.47 (6)
Si3—Ta—Mn1ⁱⁱⁱ	59.64 (2)	Mn1^xvi—Si3—Si3^xviii	64.11 (7)
Si2—Ta—Mn1ⁱⁱⁱ	101.71 (3)	Ta—Si3—Si3^xviii	112.79 (6)
Si2ⁱⁱ—Ta—Mn1ⁱⁱⁱ	119.459 (19)	Mn1^xii—Si3—Si3^xix	103.28 (2)
Si1^ix—Ta—Mn1ⁱⁱⁱ	97.92 (2)	Mn2ⁱⁱⁱ—Si3—Si3^xix	110.57 (6)
Si1—Ta—Mn1ⁱⁱⁱ	51.206 (18)	Mn2^xv—Si3—Si3^xix	55.36 (3)
Si2ⁱⁱⁱ—Ta—Mn1ⁱⁱⁱ	49.14 (4)	Si3^xvii—Si3—Si3^xix	77.47 (6)
Si2^v—Ta—Mn1ⁱⁱⁱ	145.65 (4)	Mn1^xvi—Si3—Si3^xix	64.11 (7)
Mn1^v—Ta—Mn1ⁱⁱⁱ	112.97 (3)	Ta—Si3—Si3^xix	112.79 (6)
Si3—Ta—Mn2	131.19 (4)	Si3^xviii—Si3—Si3^xix	128.18 (14)
Si2—Ta—Mn2	52.84 (3)	Mn1^xii—Si3—Mn1^v	74.65 (5)
Si2ⁱⁱ—Ta—Mn2	51.60 (3)	Mn2ⁱⁱⁱ—Si3—Mn1^v	126.64 (7)
Si1^ix—Ta—Mn2	143.886 (14)	Mn2^xv—Si3—Mn1^v	71.52 (3)
Si1—Ta—Mn2	115.436 (14)	Si3^xvii—Si3—Mn1^v	101.05 (5)
Si2ⁱⁱⁱ—Ta—Mn2	50.64 (3)	Mn1^xvi—Si3—Mn1^v	116.46 (4)
Si2^v—Ta—Mn2	95.65 (3)	Ta—Si3—Mn1^v	67.64 (4)
Mn1^v—Ta—Mn2	144.767 (19)	Si3^xviii—Si3—Mn1^v	177.89 (5)
Mn1ⁱⁱⁱ—Ta—Mn2	97.385 (18)	Si3^xix—Si3—Mn1^v	52.53 (4)
Si3—Ta—Mn2^vi	131.19 (4)	Mn1^xii—Si3—Mn1ⁱⁱⁱ	74.65 (5)
Si2—Ta—Mn2^vi	52.84 (3)	Mn2ⁱⁱⁱ—Si3—Mn1ⁱⁱⁱ	71.52 (3)
Si2ⁱⁱ—Ta—Mn2^vi	51.60 (3)	Mn2^xv—Si3—Mn1ⁱⁱⁱ	126.64 (7)
Si1^ix—Ta—Mn2^vi	115.436 (13)	Si3^xvii—Si3—Mn1ⁱⁱⁱ	101.05 (5)
Si1—Ta—Mn2^vi	143.886 (14)	Mn1^xvi—Si3—Mn1ⁱⁱⁱ	116.46 (4)
Si2ⁱⁱⁱ—Ta—Mn2^vi	95.65 (3)	Ta—Si3—Mn1ⁱⁱⁱ	67.64 (4)
Si2^v—Ta—Mn2^vi	50.64 (3)	Si3^xviii—Si3—Mn1ⁱⁱⁱ	52.53 (4)
Mn1^v—Ta—Mn2^vi	97.385 (18)	Si3^xix—Si3—Mn1ⁱⁱⁱ	177.89 (5)
Mn1ⁱⁱⁱ—Ta—Mn2^vi	144.767 (19)	Mn1^v—Si3—Mn1ⁱⁱⁱ	126.68 (8)

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

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