Tetragonal SmBa2Cu3O7−x [x = 0.74 (4)]

Sato, S.; Kino, Y.; Shibata, A.; Nakamura, M.; Krauns, C.; Shiohara, Y.

doi:10.1107/S0108270100020242

Tetragonal SmBa₂Cu₃O_7-x [x = 0.74 (4)]

S. Sato, Y. Kino, A. Shibata, M. Nakamura, C. Krauns and Y. Shiohara

Crystals of the title compound, samarium barium copper oxide, were prepared by a modified top-seeded solution-growth method. The crystals thus prepared showed no superconductivity down to 4.2 K. A careful examination showed that the structure closely resembles that of tetragonal YBCO, and there is no atom mixing at the Ba or other sites, within experimental accuracy. A bond-valence-sum calculation at the Ba site also indicated the absence of Sm. Each site is fully occupied by a single atom, except for the oxygen site in the basal plane of the CuO₆ octahedron. The occupancy of this oxygen site is significantly reduced [0.13 (2)], as is commonly observed in the 123 system. The atomic displacement parameters of the atoms in the CuO₂ plane, as well as of the Sm atom, are very small, indicating that two equivalent CuO₂ planes tightly sandwich the Sm atom.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100020242/br1311sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S0108270100020242/br1311Isup2.hkl Contains datablock I

Computing details top

Data collection: MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1994); cell refinement: MSC/AFC Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation, 1998); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: TEXSAN; software used to prepare material for publication: TEXSAN.

(I) top

Crystal data top

SmBa₂Cu₃O_6.26	D_x = 6.69 Mg m⁻³
M_r = 715.85	Mo Kα radiation, λ = 0.7107 Å
Tetragonal, P4/mmm	Cell parameters from 25 reflections
Hall symbol: -P 4 2	θ = 26.1–28.5°
a = 3.878 (1) Å	µ = 27.83 mm⁻¹
c = 11.818 (2) Å	T = 297 K
V = 177.76 (6) Å³	Plate, black
Z = 1	0.50 × 0.33 × 0.12 mm

Data collection top

Rigaku AFC-5R diffractometer	R_int = 0.030
ω/2θ scans	θ_max = 50.2°
Absorption correction: analytical (de Meulenaer & Tompa, 1965)	h = 0→8
T_min = 0.006, T_max = 0.122	k = 0→8
1148 measured reflections	l = 0→25
641 independent reflections	4 standard reflections every 150 reflections
533 reflections with F² > 2σ(F²)	intensity decay: 0.4%

Refinement top

Refinement on F	w = 1/[σ²(F_o) + 0.00006\|F_o\|²]
R[F² > 2σ(F²)] = 0.019	(Δ/σ)_max < 0.001
wR(F²) = 0.026	Δρ_max = 2.83 e Å⁻³
S = 1.59	Δρ_min = −1.93 e Å⁻³
533 reflections	Extinction correction: Zachariasen (1967) type 2 Gaussian isotropic
21 parameters	Extinction coefficient: 1.59 (7)

Special details top

Refinement. Refinement using reflections with F² > 2.0 σ(F²). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F. The numbers of reflections used for ls and gt are the same.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Sm	1/2	1/2	1/2	0.00430 (3)
Ba	1/2	1/2	0.19249 (2)	0.00792 (3)
Cu1	0	0	0	0.01057 (8)
Cu2	0	0	0.35607 (5)	0.00497 (5)
O1	0	0	0.1531 (3)	0.0152 (3)
O2	0	1/2	0	0.016 (7)*	0.13 (2)
O3	0	1/2	0.3735 (2)	0.0073 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sm	0.00349 (7)	0.00349	0.0059 (1)	0	0	0
Ba	0.00783 (7)	0.00783	0.0081 (1)	0	0	0
Cu1	0.0124 (2)	0.0124	0.0069 (3)	0	0	0
Cu2	0.00292 (9)	0.00292	0.0091 (2)	0	0	0
O1	0.018 (1)	0.0184	0.009 (1)	0	0	0
O3	0.0061 (6)	0.0035 (5)	0.0122 (7)	0	0	0

Geometric parameters (Å, º) top

Sm—Cu2	3.2271 (4)	Cu1—O1	1.810 (4)
Sm—O3	2.448 (1)	Cu1—O2	1.9391 (5)
Ba—Cu2	3.3553 (5)	Cu2—Cu2ⁱ	3.402 (1)
Ba—O1	2.7815 (7)	Cu2—O1	2.398 (4)
Ba—O2	2.9892 (4)	Cu2—O3	1.9501 (2)
Ba—O3	2.888 (2)

Sm···Cu2	3.2271 (4)	O1···O3^x	3.247 (4)
Sm···Cu2ⁱ	3.2271 (4)	O1···O3^xi	3.247 (4)
Sm···Cu2ⁱⁱ	3.2271 (4)	O1···O3^viii	3.247 (4)
Sm···Cu2ⁱⁱⁱ	3.2271 (4)	O2···O2^x	2.7424 (4)
Sm···Cu2^iv	3.2271 (4)	O2···O2^xii	2.7424 (4)
Sm···Cu2^v	3.2271 (4)	O2···O2^viii	2.7424 (4)
Sm···Cu2^vi	3.2271 (4)	O2···O2^ix	2.7424 (4)
Sm···Cu2^vii	3.2271 (4)	O3···O3^x	2.7424 (4)
Ba···Cu2	3.3553 (5)	O3···O3^xii	2.7424 (4)
Ba···Cu2ⁱⁱ	3.3553 (5)	O3···O3ⁱⁱⁱ	2.990 (4)
Ba···Cu2^iv	3.3553 (5)	O3···O3^viii	2.7424 (4)
Ba···Cu2^vi	3.3553 (5)	O3···O3^ix	2.7424 (4)
Ba···O1	2.7815 (7)	Ba···O1^vi	2.7815 (7)
Ba···O1ⁱⁱ	2.7815 (7)	Ba···O1^iv	2.7815 (7)
Ba···O1^iv	2.7815 (7)	Ba···O1ⁱⁱ	2.7815 (7)
Ba···O1^vi	2.7815 (7)	Ba···O1	2.7815 (7)
Ba···O2	2.9892 (4)	Ba···O3^iv	2.888 (2)
Ba···O2^iv	2.9892 (4)	Ba···O3	2.888 (2)
Ba···O2^viii	2.9892 (2)	Ba···O3^ix	2.888 (2)
Ba···O2^ix	2.9892 (2)	Ba···O3^viii	2.888 (2)
Ba···O3	2.888 (2)	Ba···O2^iv	2.9892 (4)
Ba···O3^iv	2.888 (2)	Ba···O2	2.9892 (4)
Ba···O3^viii	2.888 (2)	Ba···O2^ix	2.9892 (2)
Ba···O3^ix	2.888 (2)	Ba···O2^viii	2.9892 (2)
Cu2···Cu2ⁱ	3.402 (1)	O2···O2^ix	2.7424 (4)
O1···O2	2.653 (3)	O2···O2^xii	2.7424 (4)
O1···O2^x	2.653 (3)	O3···O3^ix	2.7424 (4)
O1···O2^xi	2.653 (3)	O3···O3^xii	2.7424 (4)
O1···O2^viii	2.653 (3)	O3···O3ⁱⁱⁱ	2.990 (4)
O1···O3	3.247 (4)

O3—Sm—O3^xiii	111.88 (4)	O2^iv—Ba—O3^viii	124.32 (2)
O3—Sm—O3ⁱⁱⁱ	75.25 (8)	O2^iv—Ba—O3^ix	124.32 (2)
O3—Sm—O3^xiv	111.88 (4)	O2^viii—Ba—O2^ix	80.891 (6)
O3—Sm—O3^iv	104.75 (8)	O2^viii—Ba—O3	124.32 (2)
O3—Sm—O3^viii	68.12 (4)	O2^viii—Ba—O3^iv	124.32 (2)
O3—Sm—O3^ix	68.12 (4)	O2^viii—Ba—O3^viii	97.37 (3)
O3—Sm—O3^vii	180.0000 (1)	O2^viii—Ba—O3^ix	178.26 (3)
O3^xiii—Sm—O3ⁱⁱⁱ	68.12 (4)	O2^ix—Ba—O3	124.32 (2)
O3^xiii—Sm—O3^xiv	104.75 (8)	O2^ix—Ba—O3^iv	124.32 (2)
O3^xiii—Sm—O3^iv	111.88 (4)	O2^ix—Ba—O3^viii	178.26 (3)
O3^xiii—Sm—O3^viii	75.25 (8)	O2^ix—Ba—O3^ix	97.37 (3)
O3^xiii—Sm—O3^ix	180.0000 (1)	O3—Ba—O3^iv	84.37 (6)
O3^xiii—Sm—O3^vii	68.12 (4)	O3—Ba—O3^viii	56.70 (4)
O3ⁱⁱⁱ—Sm—O3^xiv	68.12 (4)	O3—Ba—O3^ix	56.70 (4)
O3ⁱⁱⁱ—Sm—O3^iv	180.0000 (1)	O3^iv—Ba—O3^viii	56.70 (4)
O3ⁱⁱⁱ—Sm—O3^viii	111.88 (4)	O3^iv—Ba—O3^ix	56.70 (4)
O3ⁱⁱⁱ—Sm—O3^ix	111.88 (4)	O3^viii—Ba—O3^ix	84.37 (6)
O3ⁱⁱⁱ—Sm—O3^vii	104.75 (8)	O1—Cu1—O1^xv	180.0
O3^xiv—Sm—O3^iv	111.88 (4)	O1—Cu1—O2	90.0
O3^xiv—Sm—O3^viii	180.0000 (1)	O1—Cu1—O2^x	90.0
O3^xiv—Sm—O3^ix	75.25 (8)	O1—Cu1—O2^xi	90.0
O3^xiv—Sm—O3^vii	68.12 (4)	O1—Cu1—O2^viii	90.0
O3^iv—Sm—O3^viii	68.12 (4)	O1^xv—Cu1—O2	90.0
O3^iv—Sm—O3^ix	68.12 (4)	O1^xv—Cu1—O2^x	90.0
O3^iv—Sm—O3^vii	75.25 (8)	O1^xv—Cu1—O2^xi	90.0
O3^viii—Sm—O3^ix	104.75 (8)	O1^xv—Cu1—O2^viii	90.0
O3^viii—Sm—O3^vii	111.88 (4)	O2—Cu1—O2^x	90.0
O3^ix—Sm—O3^vii	111.88 (4)	O2—Cu1—O2^xi	180.0
O1—Ba—O1ⁱⁱ	88.40 (3)	O2—Cu1—O2^viii	90.0
O1—Ba—O1^iv	88.40 (3)	O2^x—Cu1—O2^xi	90.0
O1—Ba—O1^vi	160.8 (2)	O2^x—Cu1—O2^viii	180.0
O1—Ba—O2	54.59 (6)	O2^xi—Cu1—O2^viii	90.0
O1—Ba—O2^iv	108.97 (7)	O1—Cu2—O3	96.07 (7)
O1—Ba—O2^viii	54.59 (6)	O1—Cu2—O3^x	96.07 (7)
O1—Ba—O2^ix	108.97 (7)	O1—Cu2—O3^xi	96.07 (7)
O1—Ba—O3	69.86 (7)	O1—Cu2—O3^viii	96.07 (7)
O1—Ba—O3^iv	126.30 (6)	O3—Cu2—O3^x	89.36 (1)
O1—Ba—O3^viii	69.86 (7)	O3—Cu2—O3^xi	167.9 (1)
O1—Ba—O3^ix	126.30 (6)	O3—Cu2—O3^viii	89.36 (1)
O1ⁱⁱ—Ba—O1^iv	160.8 (2)	O3^x—Cu2—O3^xi	89.36 (1)
O1ⁱⁱ—Ba—O1^vi	88.40 (3)	O3^x—Cu2—O3^viii	167.9 (1)
O1ⁱⁱ—Ba—O2	54.59 (6)	O3^xi—Cu2—O3^viii	89.36 (1)
O1ⁱⁱ—Ba—O2^iv	108.97 (7)	Ba—O1—Ba^xvi	160.8 (2)
O1ⁱⁱ—Ba—O2^viii	108.97 (7)	Ba—O1—Ba^xvii	88.40 (3)
O1ⁱⁱ—Ba—O2^ix	54.59 (6)	Ba—O1—Ba^xi	88.40 (3)
O1ⁱⁱ—Ba—O3	69.86 (7)	Ba—O1—Cu1	99.62 (8)
O1ⁱⁱ—Ba—O3^iv	126.30 (6)	Ba—O1—Cu2	80.38 (8)
O1ⁱⁱ—Ba—O3^viii	126.30 (6)	Ba^xvi—O1—Ba^xvii	88.40 (3)
O1ⁱⁱ—Ba—O3^ix	69.86 (7)	Ba^xvi—O1—Ba^xi	88.40 (3)
O1^iv—Ba—O1^vi	88.40 (3)	Ba^xvi—O1—Cu1	99.62 (8)
O1^iv—Ba—O2	108.97 (7)	Ba^xvi—O1—Cu2	80.38 (8)
O1^iv—Ba—O2^iv	54.59 (6)	Ba^xvii—O1—Ba^xi	160.8 (2)
O1^iv—Ba—O2^viii	54.59 (6)	Ba^xvii—O1—Cu1	99.62 (8)
O1^iv—Ba—O2^ix	108.97 (7)	Ba^xvii—O1—Cu2	80.38 (8)
O1^iv—Ba—O3	126.30 (6)	Ba^xi—O1—Cu1	99.62 (8)
O1^iv—Ba—O3^iv	69.86 (7)	Ba^xi—O1—Cu2	80.38 (8)
O1^iv—Ba—O3^viii	69.86 (7)	Cu1—O1—Cu2	180.0
O1^iv—Ba—O3^ix	126.30 (6)	Ba—O2—Ba^xvii	80.89 (2)
O1^vi—Ba—O2	108.97 (7)	Ba—O2—Ba^xviii	180.0
O1^vi—Ba—O2^iv	54.59 (6)	Ba—O2—Ba^xix	99.11 (2)
O1^vi—Ba—O2^viii	108.97 (7)	Ba—O2—Cu1	90.0
O1^vi—Ba—O2^ix	54.59 (6)	Ba—O2—Cu1ⁱⁱ	90.0
O1^vi—Ba—O3	126.30 (6)	Ba^xvii—O2—Ba^xviii	99.11 (2)
O1^vi—Ba—O3^iv	69.86 (7)	Ba^xvii—O2—Ba^xix	180.0
O1^vi—Ba—O3^viii	126.30 (6)	Ba^xvii—O2—Cu1	90.0
O1^vi—Ba—O3^ix	69.86 (7)	Ba^xvii—O2—Cu1ⁱⁱ	90.0
O2—Ba—O2^iv	80.89 (2)	Ba^xviii—O2—Ba^xix	80.89 (2)
O2—Ba—O2^viii	54.609 (6)	Ba^xviii—O2—Cu1	90.0
O2—Ba—O2^ix	54.609 (6)	Ba^xviii—O2—Cu1ⁱⁱ	90.0
O2—Ba—O3	97.37 (3)	Ba^xix—O2—Cu1	90.0
O2—Ba—O3^iv	178.26 (3)	Ba^xix—O2—Cu1ⁱⁱ	90.0
O2—Ba—O3^viii	124.32 (2)	Cu1—O2—Cu1ⁱⁱ	180.0
O2—Ba—O3^ix	124.32 (2)	Sm—O3—Sm^xvii	104.75 (8)
O2^iv—Ba—O2^viii	54.609 (6)	Sm—O3—Ba	85.44 (2)
O2^iv—Ba—O2^ix	54.609 (6)	Sm—O3—Ba^xvii	169.81 (7)
O2^iv—Ba—O3	178.26 (3)	Cu2—O3—Cu2ⁱⁱ	167.9 (1)
O2^iv—Ba—O3^iv	97.37 (3)

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

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Tetragonal SmBa₂Cu₃O_7-x [x = 0.74 (4)]

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Tetragonal SmBa2Cu3O7-x [x = 0.74 (4)]

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Tetragonal SmBa₂Cu₃O_7-x [x = 0.74 (4)]