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The crystal structure of the higher manganese silicide MnSi1.7 (known in the literature as HMS) is investigated in samples with different compositions obtained by different techniques at temperatures not higher than 1273 K. Powder X-ray diffraction was applied. The crystal structure is described as incommensurate composite. In addition to the ordered model already known in the literature, the partial disorder in the silicon substructure was detected and described introducing an additional atomic site with a different modulation function.

Supporting information


Crystallographic Information File (CIF)
Contains datablocks global, I


Rietveld powder data file (CIF format)
Contains datablock I

B-IncStrDB reference: 11402EFCaNO

CCDC reference: 1432489

Computing details top

Cell refinement: WinCSD; data reduction: WinCSD; program(s) used to solve structure: WinCSD; program(s) used to refine structure: WinCSD; software used to prepare material for publication: WinCSD (Akselrud et al., 1993).

(I) top
Crystal data top
Mn2Si3.5Z = 2
Tetragonal, I41/amd(00p)00ssF(000) = 198.7
q1 = 1.7374c*; q2 = 0.5756c*Dx = 5.213 Mg m3
a = 5.5235 (3) ÅCu Kα1 radiation, λ = 1.54061 Å
c = 4.3634 (3) ÅT = 295 K
V = 133.13 (2) Å325 × 25 mm
† Symmetry operations: (1) +x1, +x2, +x3, +x4; (2) −x1, +x2, +x3, 1/2+x4; (3) 3/4+x2, 3/4−x1, 1/4+x3, +x4; (4) 1/2+x1, −x2, 1/2+x3, 1/2+x4; (5) 1/4−x2, 3/4−x1, 1/4+x3, 1/2+x4; (6) 1/2−x1, −x2, 1/2+x3, +x4; (7) 1/4+x2, 1/4+x1, 3/4+x3, 1/2+x4; (8) 3/4−x2, 1/4+x1, 3/4+x3, +x4; (9) −x1, −x2, −x3, −x4; (10) +x1, −x2, −x3, −1/2−x4; (11) −3/4−x2, −3/4+x1, −1/4−x3, −x4; (12) −1/2−x1, +x2, −1/2−x3, −1/2−x4; (13) −1/4+x2, −3/4+x1, −1/4−x3, −1/2−x4; (14) −1/2+x1, +x2, −1/2−x3, −x4; (15) −1/4−x2, −1/4−x1, −3/4−x3, −1/2−x4; (16) −3/4+x2, −1/4−x1, −3/4−x3, −x4; (17) 1/2+x1, 1/2+x2, 1/2+x3, +x4; (18) 1/2−x1, 1/2+x2, 1/2+x3, 1/2+x4; (19) 1/4+x2, 1/4−x1, 3/4+x3, +x4; (20) +x1, 1/2−x2, +x3, 1/2+x4; (21) 3/4−x2, 1/4−x1, 3/4+x3, 1/2+x4; (22) −x1, 1/2−x2, +x3, +x4; (23) 3/4+x2, 3/4+x1, 1/4+x3, 1/2+x4; (24) 1/4−x2, 3/4+x1, 1/4+x3, +x4; (25) −1/2−x1, −1/2−x2, −1/2−x3, −x4; (26) −1/2+x1, −1/2−x2, −1/2−x3, −1/2−x4; (27) −1/4−x2, −1/4+x1, −3/4−x3, −x4; (28) −x1, −1/2+x2, −x3, −1/2−x4; (29) −3/4+x2, −1/4+x1, −3/4−x3, −1/2−x4; (30) +x1, −1/2+x2, −x3, −x4; (31) −3/4−x2, −3/4−x1, −1/4−x3, −1/2−x4; (32) −1/4+x2, −3/4−x1, −1/4−x3, −x4.

Data collection top
Huber Guinier G670
Scan method: step
Radiation source: sealed X-ray tube, GE ID-30032θmin = 15.0°, 2θmax = 100.3°, 2θstep = 0.005°
Specimen mounting: packed powder pellet
Refinement top
Least-squares matrix: full with fixed elements per cycle0 parameters
Rp = 0.112 1/sqrt[Yi]
Rwp = 0.087(Δ/σ)max = 0.032
Profile function: pseudo-Voit
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzBiso*/BeqOcc. (<1)
Mn00.250.3750.70 (6)*0.850 (4)
Si10.181 (2)0.379 (2)0.825 (3)0.8 (2)*0.106 (3)
Mn10.181 (2)0.379 (2)0.825 (3)0.8 (2)*0.019 (3)
Si20.2500.750.9 (6)*0.52 (5)

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