Synthesis and crystal structure of Ba₂Y_0.87(1)Mn_1.71(1)Te₅

We report the structural characterization of a new quaternary telluride, Ba₂Y_0.87(1)Mn_1.71(1)Te₅, which was synthesized by the direct reaction of the elements inside a vacuum-sealed fused-silica tube. The quaternary phase is the first member of the Ba–M–Mn–Te system (M = Sc and Y). The com­position and structure of the phase were elucidated using SEM–EDX (scanning electron microscopy–energy dispersive X-ray spectrometry) and single-crystal X-ray diffraction (SCXRD) studies. The title phase is nonstoichiometric and crystallizes in the monoclinic system (space group C2/m) having the refined unit-cell parameters a = 15.1466 (8), b = 4.5782 (3), c = 10.6060 (7) Å and β = 116.956 (2)°, with two formula units (Z = 2). The pseudo-two-dimensional crystal structure of Ba₂Y_0.87(1)Mn_1.71(1)Te₅ consists of distorted YTe₆ octa­hedra and MnTe₄ tetra­hedra as the building blocks of the structure. The YTe₆ octa­hedra are arranged to form infinite one-dimensional chains by sharing edges along the [010] direction. These chains are further connected to the MnTe₄ tetra­hedra along the c axis to create layered two-dimensional polyanionic [Y_0.87(1)Mn_1.71(1)Te₅]⁴⁻ units. The stuffing of Ba²⁺ cations in between the layers of [Y_0.87(1)Mn_1.71(1)Te₅]⁴⁻ anions brings the charge neutrality of the structure. Each Ba atom in the structure sits at the centre of a distorted monocapped trigonal prism-like polyhedron of seven Te atoms.

Computing details

Barium yttrium manganese telluride

Crystal data

Ba2Y0.87Mn1.71Te5	F(000) = 897
Mr = 1083.70	Dx = 5.490 Mg m^−3
Monoclinic, C2/m	Mo Kα radiation, λ = 0.71073 Å
a = 15.1466 (8) Å	Cell parameters from 4596 reflections
b = 4.5782 (3) Å	θ = 3.0–35.0°
c = 10.6060 (7) Å	µ = 22.18 mm^−1
β = 116.956 (2)°	T = 298 K
V = 655.56 (7) Å^3	Irregular block, black
Z = 2	0.09 × 0.06 × 0.05 mm

Data collection

Bruker APEXII CCD diffractometer	1232 reflections with I > 2σ(I)
Radiation source: fine focused sealed tube	Rint = 0.051
φ and ω scans	θmax = 35.4°, θmin = 2.2°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −17→23
Tmin = 0.218, Tmax = 0.437	k = −7→7
9408 measured reflections	l = −16→16
1509 independent 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)] = 0.026	w = 1/[σ^2(Fo^2) + (0.0062P)^2 + 3.9559P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.048	(Δ/σ)max = 0.001
S = 1.07	Δρmax = 2.17 e Å^−3
1509 reflections	Δρmin = −2.34 e Å^−3
36 parameters	Extinction correction: SHELXL2017 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00144 (8)

Special details

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

Refinement. A single-crystal X-ray diffraction data set of a Ba₂Y_0.87 (1)Mn_1.71 (1)Te₅ crystal was collected at 298 (2) K using a Bruker D8 Venture instrument equipped with a Photon III mixed-mode detector. Graphite-monochromatized Mo Kα radiation source with a wavelength of 0.71073 Å was used to collect the diffraction data. A suitable crystal coated with a thin layer of Paratone-N oil was placed on a micro-loop and then attached to a goniometer head to collect the diffraction data. The X-ray diffractometer was operated with fixed current and voltage values of 1.4 mA and 50 kV, respectively. An exposure time of 2 sec per frame was used for the data collection, and the distance between the crystal and the detector was fixed to 5 cm. The intensity data were recorded using ω and φ scans with a frame scan width of 0.5°. The APEX3 software (Bruker, 2016) was employed for data collection, Lorentz and polarization corrections, cell refinement and data reduction. The semi-empirical absorption corrections were performed by the multi-scan method implemented in the SADABS program (Krause et al., 2015).

The crystal structure of the Ba₂Y_0.87 (1)Mn_1.71 (1)Te₅ was solved and refined using the SHELXTL and SHELX suite of programs (Sheldrick, 2008).

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ba1	0.17331 (3)	0.000000	0.72380 (4)	0.02649 (10)
Y1	0.000000	0.000000	0.000000	0.0240 (3)	0.872 (4)
Mn1	0.56364 (7)	0.000000	0.30201 (11)	0.0221 (3)	0.852 (4)
Te1	0.16098 (3)	0.000000	0.30842 (4)	0.02280 (9)
Te2	0.38529 (2)	0.000000	0.06069 (4)	0.01891 (9)
Te3	0.000000	0.500000	0.500000	0.01990 (11)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ba1	0.02203 (17)	0.01482 (15)	0.03531 (19)	0.000	0.00659 (14)	0.000
Y1	0.0221 (5)	0.0235 (5)	0.0247 (5)	0.000	0.0091 (3)	0.000
Mn1	0.0215 (5)	0.0175 (5)	0.0286 (5)	0.000	0.0124 (4)	0.000
Te1	0.02063 (18)	0.01460 (16)	0.03142 (19)	0.000	0.01026 (14)	0.000
Te2	0.01764 (17)	0.01892 (16)	0.01930 (15)	0.000	0.00761 (12)	0.000
Te3	0.0190 (2)	0.0204 (2)	0.0179 (2)	0.000	0.00628 (17)	0.000

Geometric parameters (Å, º)

Ba1—Te3^i	3.4808 (3)	Y1—Te1	3.0683 (4)
Ba1—Te3	3.4808 (3)	Y1—Te2^vii	3.1125 (3)
Ba1—Te1^ii	3.5262 (4)	Y1—Te2^viii	3.1125 (3)
Ba1—Te1^iii	3.5262 (4)	Y1—Te2^ix	3.1125 (3)
Ba1—Te2^iv	3.5602 (5)	Y1—Te2^x	3.1125 (3)
Ba1—Te2^ii	3.6181 (4)	Mn1—Te3^xi	2.6784 (10)
Ba1—Te2^iii	3.6181 (4)	Mn1—Te1^xii	2.7070 (6)
Ba1—Ba1^i	4.5782 (3)	Mn1—Te1^xi	2.7070 (6)
Ba1—Ba1^v	4.5782 (3)	Mn1—Te2	2.7531 (11)
Y1—Te1^vi	3.0683 (4)
Te3^i—Ba1—Te3	82.239 (9)	Te2^viii—Y1—Te2^x	85.307 (10)
Te3^i—Ba1—Te1^ii	135.294 (14)	Te2^ix—Y1—Te2^x	180.000 (12)
Te3—Ba1—Te1^ii	81.772 (8)	Te3^xi—Mn1—Te1^xii	111.46 (3)
Te3^i—Ba1—Te1^iii	81.772 (8)	Te3^xi—Mn1—Te1^xi	111.46 (3)
Te3—Ba1—Te1^iii	135.294 (14)	Te1^xii—Mn1—Te1^xi	115.48 (4)
Te1^ii—Ba1—Te1^iii	80.958 (12)	Te3^xi—Mn1—Te2	100.29 (3)
Te3^i—Ba1—Te2^iv	137.957 (5)	Te1^xii—Mn1—Te2	108.49 (3)
Te3—Ba1—Te2^iv	137.957 (5)	Te1^xi—Mn1—Te2	108.49 (3)
Te1^ii—Ba1—Te2^iv	74.903 (10)	Mn1^viii—Te1—Mn1^ix	115.48 (4)
Te1^iii—Ba1—Te2^iv	74.903 (10)	Mn1^viii—Te1—Y1	79.20 (2)
Te3^i—Ba1—Te2^ii	121.448 (12)	Mn1^ix—Te1—Y1	79.20 (2)
Te3—Ba1—Te2^ii	71.916 (8)	Mn1^viii—Te1—Ba1^ii	161.81 (2)
Te1^ii—Ba1—Te2^ii	92.276 (8)	Mn1^ix—Te1—Ba1^ii	81.497 (19)
Te1^iii—Ba1—Te2^ii	149.445 (13)	Y1—Te1—Ba1^ii	98.816 (11)
Te2^iv—Ba1—Te2^ii	74.567 (11)	Mn1^viii—Te1—Ba1^iii	81.497 (19)
Te3^i—Ba1—Te2^iii	71.916 (8)	Mn1^ix—Te1—Ba1^iii	161.81 (2)
Te3—Ba1—Te2^iii	121.448 (12)	Y1—Te1—Ba1^iii	98.816 (11)
Te1^ii—Ba1—Te2^iii	149.445 (13)	Ba1^ii—Te1—Ba1^iii	80.958 (12)
Te1^iii—Ba1—Te2^iii	92.276 (8)	Mn1—Te2—Y1^xii	77.746 (16)
Te2^iv—Ba1—Te2^iii	74.567 (10)	Mn1—Te2—Y1^xi	77.746 (16)
Te2^ii—Ba1—Te2^iii	78.496 (12)	Y1^xii—Te2—Y1^xi	94.693 (10)
Te3^i—Ba1—Ba1^i	48.880 (5)	Mn1—Te2—Ba1^xiii	172.50 (3)
Te3—Ba1—Ba1^i	131.120 (4)	Y1^xii—Te2—Ba1^xiii	97.265 (9)
Te1^ii—Ba1—Ba1^i	130.479 (6)	Y1^xi—Te2—Ba1^xiii	97.265 (9)
Te1^iii—Ba1—Ba1^i	49.521 (6)	Mn1—Te2—Ba1^ii	80.273 (19)
Te2^iv—Ba1—Ba1^i	90.0	Y1^xii—Te2—Ba1^ii	89.148 (7)
Te2^ii—Ba1—Ba1^i	129.248 (6)	Y1^xi—Te2—Ba1^ii	156.314 (12)
Te2^iii—Ba1—Ba1^i	50.752 (6)	Ba1^xiii—Te2—Ba1^ii	105.434 (11)
Te3^i—Ba1—Ba1^v	131.120 (5)	Mn1—Te2—Ba1^iii	80.273 (19)
Te3—Ba1—Ba1^v	48.880 (5)	Y1^xii—Te2—Ba1^iii	156.314 (12)
Te1^ii—Ba1—Ba1^v	49.521 (6)	Y1^xi—Te2—Ba1^iii	89.148 (6)
Te1^iii—Ba1—Ba1^v	130.479 (6)	Ba1^xiii—Te2—Ba1^iii	105.434 (11)
Te2^iv—Ba1—Ba1^v	90.0	Ba1^ii—Te2—Ba1^iii	78.496 (11)
Te2^ii—Ba1—Ba1^v	50.752 (6)	Mn1^ii—Te3—Mn1^ix	180.0
Te2^iii—Ba1—Ba1^v	129.248 (6)	Mn1^ii—Te3—Ba1^v	83.888 (18)
Ba1^i—Ba1—Ba1^v	180.0	Mn1^ix—Te3—Ba1^v	96.112 (18)
Te1^vi—Y1—Te1	180.0	Mn1^ii—Te3—Ba1^xiv	96.112 (18)
Te1^vi—Y1—Te2^vii	91.596 (9)	Mn1^ix—Te3—Ba1^xiv	83.888 (18)
Te1—Y1—Te2^vii	88.404 (9)	Ba1^v—Te3—Ba1^xiv	180.0
Te1^vi—Y1—Te2^viii	88.404 (9)	Mn1^ii—Te3—Ba1^xv	96.112 (18)
Te1—Y1—Te2^viii	91.596 (9)	Mn1^ix—Te3—Ba1^xv	83.888 (18)
Te2^vii—Y1—Te2^viii	180.000 (12)	Ba1^v—Te3—Ba1^xv	97.761 (9)
Te1^vi—Y1—Te2^ix	88.404 (8)	Ba1^xiv—Te3—Ba1^xv	82.239 (9)
Te1—Y1—Te2^ix	91.596 (8)	Mn1^ii—Te3—Ba1	83.888 (18)
Te2^vii—Y1—Te2^ix	85.307 (10)	Mn1^ix—Te3—Ba1	96.112 (18)
Te2^viii—Y1—Te2^ix	94.693 (10)	Ba1^v—Te3—Ba1	82.239 (9)
Te1^vi—Y1—Te2^x	91.596 (8)	Ba1^xiv—Te3—Ba1	97.761 (9)
Te1—Y1—Te2^x	88.404 (8)	Ba1^xv—Te3—Ba1	180.0
Te2^vii—Y1—Te2^x	94.693 (10)

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