Single-crystal X-ray diffraction and electron-microscopy study of multiple-twinned Sr3(Ru0.336,Pt0.664)CuO6

Friese, K.; Kienle, L.; Duppel, V.; Luo, H.; Lin, C.

doi:10.1107/S0108768102023510

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Single-crystal X-ray diffraction and electron-microscopy study of multiple-twinned Sr₃(Ru_0.336,Pt_0.664)CuO₆

K. Friese, L. Kienle, V. Duppel, H. Luo and C. Lin

(Ru $_{0.336}$ ,Pt $_{0.664}$ )CuO

crystallizes as a monoclinic structure [space group

; lattice parameters

(15),

(2) Å and $\gamma = 120$ °]. The crystal structure is pseudotrigonal and the crystal investigated here by single-crystal X-ray diffraction was a multiple twin composed of six individuals. The twin laws are a combination of rhombohedral obverse/reverse twinning plus the threefold axis from the trigonal system. The crystal structure is related to the hexagonal perovskites. Each Pt/Ru atom is coordinated pseudo-octahedrally by O atoms, while the overall coordination polyhedra for Cu atoms can be regarded as a strongly distorted trigonal prism, where the Cu atom is clearly shifted from the center. Each [(Ru $_{0.336}$ ,Pt $_{0.664}$ )O

] octahedron is connected to two Cu-O polyhedra via a common edge, and thus chains are formed parallel to the crystallographic

axis. Sr $^{2+}$ ions are incorporated between the chains and are coordinated by eight O atoms. All bond distances and angles are in good agreement with literature values. Electron-microscopy studies confirm the results from X-ray diffraction and all observed domain structures can be interpreted exactly with the established twin model. No indication of Pt/Ru ordering was found in either the X-ray or the electron-microscopy investigation.

Keywords: hexagonal perovskites; multiple twinning; electron microscopy.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768102023510/na0140sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768102023510/na0140Isup2.hkl Contains datablock I

Computing details top

Data collection: XCALIBUR (Oxford diffraction, 2000); cell refinement: XCALIBUR (Oxford diffraction, 2000); data reduction: X-RED (Stoe & Cie, 1998); program(s) used to solve structure: SIR97 (Altomare et al., 1997); program(s) used to refine structure: Jana2000 (Petricek & Dusek, 2000).

Figures top

(I) top

Crystal data top

Cu_0.5O₃Pt_0.332Ru_0.168Sr_1.5	Z = 18
M_r = 293.08	F(000) = 1546
Monoclinc, R1₂/c	D_x = 6.539 Mg m⁻³
a = 9.5950 (15) Å	Mo Kα radiation, λ = 0.71073 Å
b = 9.5950 (15) Å	Cell parameters from 27773 reflections
c = 11.193 (2) Å	θ = 4–36.8°
α = 90°	µ = 46.60 mm⁻¹
β = 90°	T = 293 K
γ = 120°	Hexagonal prismatic, colorless
V = 892.4 (3) Å³	0.08 × 0.04 × 0.02 mm

Data collection top

Stoe Stadi4 + Oxford Instrument CCD diffractometer	4822 independent reflections
Radiation source: fine-focus sealed tube	3201 reflections with I > 3σ(I)
Graphite monochromator	θ_max = 36.8°, θ_min = 4.3°
Absorption correction: gaussian ?	h = −15→16
T_min = 0.034, T_max = 0.104	k = −16→15
27773 measured reflections	l = −19→18

Refinement top

R[F² > 2σ(F²)] = 0.057	Calculated w = 1/[σ²(F_o²)]
wR(F²) = 0.050
4822 reflections	Δρ_max = 18.59 e Å⁻³
55 parameters	Δρ_min = −5.24 e Å⁻³
0 restraints	Extinction correction: isotropic
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.0099 (5)
Secondary atom site location: difference Fourier map

Crystal data top

Cu_0.5O₃Pt_0.332Ru_0.168Sr_1.5	γ = 120°
M_r = 293.08	V = 892.4 (3) Å³
Monoclinc, R1₂/c	Z = 18
a = 9.5950 (15) Å	Mo Kα radiation
b = 9.5950 (15) Å	µ = 46.60 mm⁻¹
c = 11.193 (2) Å	T = 293 K
α = 90°	0.08 × 0.04 × 0.02 mm
β = 90°

Data collection top

Stoe Stadi4 + Oxford Instrument CCD diffractometer	27773 measured reflections
Absorption correction: gaussian ?	4822 independent reflections
T_min = 0.034, T_max = 0.104	3201 reflections with I > 3σ(I)

Refinement top

R[F² > 2σ(F²)] = 0.057	0 restraints
wR(F²) = 0.050	Δρ_max = 18.59 e Å⁻³
4822 reflections	Δρ_min = −5.24 e Å⁻³
55 parameters

Special details top

Experimental. Gaussian absorption correction; crystal was approximated by 17 faces

Refinement. Refinement as a sixfold twin with the twinning matrices T1=1 0 0 / 0 1 0/ 0 0 1; T2=-1 0 0 / 0 − 1 0; 0 0 1; T3=0 − 1 0 / 1 − 1 0/ 0 0 1; T4=-1 1 0 / −1 0 0 / 0 0 1; T5=0 1 0 / −1 1 0; 0 0 1; T6=1 − 1 0 / 1 0 0 / 0 0 1;

Respective volume fractions are t1=0.093 (6); t2=0.337 (3); t3=0.090 (2); t4=0.150 (2); t5=0.217 (3); t6=0.113 (3).

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Sr1	0.63804 (18)	0.0083 (2)	0.25030 (19)	0.0093 (5)
Sr2	0.3555 (3)	0.3555 (3)	0.25	0.0091 (7)
Ru	0	0	0	0.0063 (4)	0.336 (5)
Pt	0	0	0	0.0063 (4)	0.663 (5)
Cu	0.0525 (2)	0.0525 (2)	0.75	0.0119 (7)
O1	0.3193 (14)	0.8148 (14)	0.2873 (11)	0.011 (3)
O2	0.1706 (13)	0.4812 (12)	0.2622 (10)	0.008 (3)
O3	0.5035 (14)	0.6809 (14)	0.2837 (11)	0.012 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sr1	0.0088 (7)	0.0087 (6)	0.0078 (6)	0.0025 (6)	0.0001 (7)	−0.0024 (5)
Sr2	0.0090 (7)	0.0090 (7)	0.0066 (10)	0.0026 (8)	0.0014 (4)	−0.0014 (4)
Ru	0.0044 (5)	0.0045 (5)	0.0054 (2)	−0.0012 (4)	0.0007 (4)	−0.0007 (4)
Pt	0.0044 (5)	0.0045 (5)	0.0054 (2)	−0.0012 (4)	0.0007 (4)	−0.0007 (4)
Cu	0.0174 (8)	0.0174 (8)	0.0072 (8)	0.0134 (8)	0.0020 (5)	−0.0020 (5)
O1	0.016 (3)	0.012 (3)	0.008 (2)	0.008 (3)	0.004 (4)	0.004 (4)
O2	0.012 (3)	0.009 (3)	0.008 (2)	0.008 (3)	0.002 (4)	−0.001 (4)
O3	0.009 (3)	0.016 (3)	0.008 (2)	0.004 (4)	−0.002 (4)	−0.005 (5)

Geometric parameters (Å, º) top

Sr1—O3ⁱ	2.4566	Pt—O1^xiv	2.0135
Sr1—O2ⁱⁱ	2.4659	Pt—O3^x	2.0444
Sr1—O1ⁱⁱⁱ	2.4910	Pt—O3^xiv	2.0444
Sr1—O1^iv	2.6262	Pt—Cu^xv	2.8432
Sr1—O3^v	2.6524	Pt—Cu^xvi	2.8432
Sr1—O2^iv	2.6558	Pt—Sr1^xvii	3.1316
Sr1—O1^vi	2.7006	Pt—Sr1ⁱⁱ	3.1316
Sr1—O3^vi	2.7607	Pt—Sr2^xvii	3.2348
Sr1—Pt^vii	3.1316	Pt—Sr2ⁱⁱ	3.2348
Sr1—Ru^vii	3.1316	Cu—O1^xviii	1.9826
Sr1—Cu^viii	3.2104	Cu—O1^xix	1.9826
Sr1—Ru^ix	3.2538	Cu—O3^xviii	2.0097
Sr2—O2^x	2.4605	Cu—O3^xix	2.0097
Sr2—O2^xi	2.4605	Cu—Pt^iv	2.8432
Sr2—O2^iv	2.5997	Cu—Ru^iv	2.8432
Sr2—O2	2.5997	Cu—Pt^xx	2.8432
Sr2—O3^iv	2.7338	Cu—Ru^xx	2.8432
Sr2—O3	2.7338	Cu—Sr1^xxi	3.2105
Sr2—O1^v	2.7909	Cu—Sr1^xxii	3.2105
Sr2—O1^xii	2.7909	Cu—Sr1^xxiii	3.3001
Sr2—Pt^vii	3.2348	Cu—Sr1^xxiv	3.3001
Sr2—Ru^vii	3.2348	O1—Cu^xxv	1.9825
Sr2—Pt^xiii	3.2348	O1—Pt^xiii	2.0135
Sr2—Ru^xiii	3.2348	O1—Ru^xiii	2.0135
Ru—O2^x	1.9926	O1—Sr1^xxvi	2.4910
Ru—O2^xiv	1.9926	O1—Sr1^iv	2.6262
Ru—O1^x	2.0135	O1—Sr1^xxvii	2.7006
Ru—O1^xiv	2.0135	O1—Sr2^xii	2.7909
Ru—O3^x	2.0444	O2—Pt^xiii	1.9926
Ru—O3^xiv	2.0444	O2—Ru^xiii	1.9926
Ru—Cu^xv	2.8432	O2—Sr2^xi	2.4605
Ru—Cu^xvi	2.8432	O2—Sr1ⁱⁱ	2.4659
Ru—Sr1^xvii	3.1316	O2—Sr1^iv	2.6558
Ru—Sr1ⁱⁱ	3.1316	O3—Cu^xxv	2.0098
Ru—Sr2^xvii	3.2348	O3—Pt^xiii	2.0444
Ru—Sr2ⁱⁱ	3.2348	O3—Ru^xiii	2.0444
Pt—O2^x	1.9926	O3—Sr1ⁱ	2.4566
Pt—O2^xiv	1.9926	O3—Sr1^xxviii	2.6524
Pt—O1^x	2.0135	O3—Sr1^xxvii	2.7607

O3ⁱ—Sr1—O2ⁱⁱ	130.4	Cu^xvi—Ru—Sr2ⁱⁱ	102.0
O3ⁱ—Sr1—O1ⁱⁱⁱ	73.1	Sr1^xvii—Ru—Sr2ⁱⁱ	69.2
O2ⁱⁱ—Sr1—O1ⁱⁱⁱ	74.8	Sr1ⁱⁱ—Ru—Sr2ⁱⁱ	110.8
O3ⁱ—Sr1—O1^iv	96.3	Sr2^xvii—Ru—Sr2ⁱⁱ	180.0
O2ⁱⁱ—Sr1—O1^iv	114.0	O2^x—Pt—O2^xiv	180.0
O1ⁱⁱⁱ—Sr1—O1^iv	79.9	O2^x—Pt—O1^x	88.4
O3ⁱ—Sr1—O3^v	73.0	O2^xiv—Pt—O1^x	91.6
O2ⁱⁱ—Sr1—O3^v	152.3	O2^x—Pt—O1^xiv	91.6
O1ⁱⁱⁱ—Sr1—O3^v	131.9	O2^xiv—Pt—O1^xiv	88.4
O1^iv—Sr1—O3^v	71.1	O1^x—Pt—O1^xiv	180.0
O3ⁱ—Sr1—O2^iv	138.8	O2^x—Pt—O3^x	87.6
O2ⁱⁱ—Sr1—O2^iv	90.6	O2^xiv—Pt—O3^x	92.4
O1ⁱⁱⁱ—Sr1—O2^iv	131.2	O1^x—Pt—O3^x	81.7
O1^iv—Sr1—O2^iv	63.8	O1^xiv—Pt—O3^x	98.3
O3^v—Sr1—O2^iv	66.6	O2^x—Pt—O3^xiv	92.4
O3ⁱ—Sr1—O1^vi	119.2	O2^xiv—Pt—O3^xiv	87.6
O2ⁱⁱ—Sr1—O1^vi	67.4	O1^x—Pt—O3^xiv	98.3
O1ⁱⁱⁱ—Sr1—O1^vi	137.9	O1^xiv—Pt—O3^xiv	81.7
O1^iv—Sr1—O1^vi	132.2	O3^x—Pt—O3^xiv	180.0
O3^v—Sr1—O1^vi	88.8	O2^x—Pt—Cu^xv	67.7
O2^iv—Sr1—O1^vi	68.4	O2^xiv—Pt—Cu^xv	112.3
O3ⁱ—Sr1—O3^vi	76.2	O1^x—Pt—Cu^xv	44.2
O2ⁱⁱ—Sr1—O3^vi	67.5	O1^xiv—Pt—Cu^xv	135.8
O1ⁱⁱⁱ—Sr1—O3^vi	90.9	O3^x—Pt—Cu^xv	45.0
O1^iv—Sr1—O3^vi	169.6	O3^xiv—Pt—Cu^xv	135.0
O3^v—Sr1—O3^vi	112.7	O2^x—Pt—Cu^xvi	112.3
O2^iv—Sr1—O3^vi	126.5	O2^xiv—Pt—Cu^xvi	67.7
O1^vi—Sr1—O3^vi	58.2	O1^x—Pt—Cu^xvi	135.8
O3ⁱ—Sr1—Pt^vii	102.2	O1^xiv—Pt—Cu^xvi	44.2
O2ⁱⁱ—Sr1—Pt^vii	126.4	O3^x—Pt—Cu^xvi	135.0
O1ⁱⁱⁱ—Sr1—Pt^vii	119.3	O3^xiv—Pt—Cu^xvi	45.0
O1^iv—Sr1—Pt^vii	39.7	Cu^xv—Pt—Cu^xvi	180.0
O3^v—Sr1—Pt^vii	40.3	O2^x—Pt—Sr1^xvii	122.6
O2^iv—Sr1—Pt^vii	39.2	O2^xiv—Pt—Sr1^xvii	57.4
O1^vi—Sr1—Pt^vii	98.3	O1^x—Pt—Sr1^xvii	123.5
O3^vi—Sr1—Pt^vii	148.4	O1^xiv—Pt—Sr1^xvii	56.5
O3ⁱ—Sr1—Ru^vii	102.2	O3^x—Pt—Sr1^xvii	57.1
O2ⁱⁱ—Sr1—Ru^vii	126.4	O3^xiv—Pt—Sr1^xvii	122.9
O1ⁱⁱⁱ—Sr1—Ru^vii	119.3	Cu^xv—Pt—Sr1^xvii	101.3
O1^iv—Sr1—Ru^vii	39.7	Cu^xvi—Pt—Sr1^xvii	78.7
O3^v—Sr1—Ru^vii	40.3	O2^x—Pt—Sr1ⁱⁱ	57.4
O2^iv—Sr1—Ru^vii	39.2	O2^xiv—Pt—Sr1ⁱⁱ	122.6
O1^vi—Sr1—Ru^vii	98.3	O1^x—Pt—Sr1ⁱⁱ	56.5
O3^vi—Sr1—Ru^vii	148.4	O1^xiv—Pt—Sr1ⁱⁱ	123.5
Pt^vii—Sr1—Ru^vii	0.0	O3^x—Pt—Sr1ⁱⁱ	122.9
O3ⁱ—Sr1—Cu^viii	81.2	O3^xiv—Pt—Sr1ⁱⁱ	57.1
O2ⁱⁱ—Sr1—Cu^viii	89.9	Cu^xv—Pt—Sr1ⁱⁱ	78.7
O1ⁱⁱⁱ—Sr1—Cu^viii	127.8	Cu^xvi—Pt—Sr1ⁱⁱ	101.3
O1^iv—Sr1—Cu^viii	148.7	Sr1^xvii—Pt—Sr1ⁱⁱ	180.0
O3^v—Sr1—Cu^viii	78.5	O2^x—Pt—Sr2^xvii	126.5
O2^iv—Sr1—Cu^viii	97.7	O2^xiv—Pt—Sr2^xvii	53.5
O1^vi—Sr1—Cu^viii	38.0	O1^x—Pt—Sr2^xvii	58.9
O3^vi—Sr1—Cu^viii	38.4	O1^xiv—Pt—Sr2^xvii	121.1
Pt^vii—Sr1—Cu^viii	110.0	O3^x—Pt—Sr2^xvii	122.8
Ru^vii—Sr1—Cu^viii	110.0	O3^xiv—Pt—Sr2^xvii	57.2
O3ⁱ—Sr1—Ru^ix	114.9	Cu^xv—Pt—Sr2^xvii	102.0
O2ⁱⁱ—Sr1—Ru^ix	37.7	Cu^xvi—Pt—Sr2^xvii	78.0
O1ⁱⁱⁱ—Sr1—Ru^ix	99.8	Sr1^xvii—Pt—Sr2^xvii	110.8
O1^iv—Sr1—Ru^ix	147.5	Sr1ⁱⁱ—Pt—Sr2^xvii	69.2
O3^v—Sr1—Ru^ix	125.2	O2^x—Pt—Sr2ⁱⁱ	53.5
O2^iv—Sr1—Ru^ix	95.1	O2^xiv—Pt—Sr2ⁱⁱ	126.5
O1^vi—Sr1—Ru^ix	38.1	O1^x—Pt—Sr2ⁱⁱ	121.1
O3^vi—Sr1—Ru^ix	38.7	O1^xiv—Pt—Sr2ⁱⁱ	58.9
Pt^vii—Sr1—Ru^ix	132.5	O3^x—Pt—Sr2ⁱⁱ	57.2
Ru^vii—Sr1—Ru^ix	132.5	O3^xiv—Pt—Sr2ⁱⁱ	122.8
Cu^viii—Sr1—Ru^ix	52.2	Cu^xv—Pt—Sr2ⁱⁱ	78.0
O2^x—Sr2—O2^xi	90.0	Cu^xvi—Pt—Sr2ⁱⁱ	102.0
O2^x—Sr2—O2^iv	79.0	Sr1^xvii—Pt—Sr2ⁱⁱ	69.2
O2^xi—Sr2—O2^iv	92.1	Sr1ⁱⁱ—Pt—Sr2ⁱⁱ	110.8
O2^x—Sr2—O2	92.1	Sr2^xvii—Pt—Sr2ⁱⁱ	180.0
O2^xi—Sr2—O2	79.0	O1^xviii—Cu—O1^xix	171.9
O2^iv—Sr2—O2	167.4	O1^xviii—Cu—O3^xviii	83.4
O2^x—Sr2—O3^iv	116.7	O1^xix—Cu—O3^xviii	95.1
O2^xi—Sr2—O3^iv	136.6	O1^xviii—Cu—O3^xix	95.1
O2^iv—Sr2—O3^iv	63.2	O1^xix—Cu—O3^xix	83.4
O2—Sr2—O3^iv	129.3	O3^xviii—Cu—O3^xix	158.1
O2^x—Sr2—O3	136.6	O1^xviii—Cu—Pt^iv	137.0
O2^xi—Sr2—O3	116.7	O1^xix—Cu—Pt^iv	45.1
O2^iv—Sr2—O3	129.3	O3^xviii—Cu—Pt^iv	139.7
O2—Sr2—O3	63.2	O3^xix—Cu—Pt^iv	46.0
O3^iv—Sr2—O3	67.6	O1^xviii—Cu—Ru^iv	137.0
O2^x—Sr2—O1^v	136.4	O1^xix—Cu—Ru^iv	45.1
O2^xi—Sr2—O1^v	69.7	O3^xviii—Cu—Ru^iv	139.7
O2^iv—Sr2—O1^v	64.3	O3^xix—Cu—Ru^iv	46.0
O2—Sr2—O1^v	119.5	Pt^iv—Cu—Ru^iv	0.0
O3^iv—Sr2—O1^v	67.5	O1^xviii—Cu—Pt^xx	45.1
O3—Sr2—O1^v	86.6	O1^xix—Cu—Pt^xx	137.0
O2^x—Sr2—O1^xii	69.7	O3^xviii—Cu—Pt^xx	46.0
O2^xi—Sr2—O1^xii	136.4	O3^xix—Cu—Pt^xx	139.7
O2^iv—Sr2—O1^xii	119.5	Pt^iv—Cu—Pt^xx	159.6
O2—Sr2—O1^xii	64.3	Ru^iv—Cu—Pt^xx	159.6
O3^iv—Sr2—O1^xii	86.6	O1^xviii—Cu—Ru^xx	45.1
O3—Sr2—O1^xii	67.5	O1^xix—Cu—Ru^xx	137.0
O1^v—Sr2—O1^xii	149.1	O3^xviii—Cu—Ru^xx	46.0
O2^x—Sr2—Pt^vii	116.1	O3^xix—Cu—Ru^xx	139.7
O2^xi—Sr2—Pt^vii	99.6	Pt^iv—Cu—Ru^xx	159.6
O2^iv—Sr2—Pt^vii	38.0	Ru^iv—Cu—Ru^xx	159.6
O2—Sr2—Pt^vii	151.8	Pt^xx—Cu—Ru^xx	0.0
O3^iv—Sr2—Pt^vii	38.9	O1^xviii—Cu—Sr1^xxi	56.9
O3—Sr2—Pt^vii	93.8	O1^xix—Cu—Sr1^xxi	115.6
O1^v—Sr2—Pt^vii	38.1	O3^xviii—Cu—Sr1^xxi	58.6
O1^xii—Sr2—Pt^vii	123.9	O3^xix—Cu—Sr1^xxi	102.4
O2^x—Sr2—Ru^vii	116.1	Pt^iv—Cu—Sr1^xxi	135.6
O2^xi—Sr2—Ru^vii	99.6	Ru^iv—Cu—Sr1^xxi	135.6
O2^iv—Sr2—Ru^vii	38.0	Pt^xx—Cu—Sr1^xxi	64.7
O2—Sr2—Ru^vii	151.8	Ru^xx—Cu—Sr1^xxi	64.7
O3^iv—Sr2—Ru^vii	38.9	O1^xviii—Cu—Sr1^xxii	115.6
O3—Sr2—Ru^vii	93.8	O1^xix—Cu—Sr1^xxii	56.9
O1^v—Sr2—Ru^vii	38.1	O3^xviii—Cu—Sr1^xxii	102.4
O1^xii—Sr2—Ru^vii	123.9	O3^xix—Cu—Sr1^xxii	58.6
Pt^vii—Sr2—Ru^vii	0.0	Pt^iv—Cu—Sr1^xxii	64.7
O2^x—Sr2—Pt^xiii	99.6	Ru^iv—Cu—Sr1^xxii	64.7
O2^xi—Sr2—Pt^xiii	116.1	Pt^xx—Cu—Sr1^xxii	135.6
O2^iv—Sr2—Pt^xiii	151.8	Ru^xx—Cu—Sr1^xxii	135.6
O2—Sr2—Pt^xiii	38.0	Sr1^xxi—Cu—Sr1^xxii	72.0
O3^iv—Sr2—Pt^xiii	93.8	O1^xviii—Cu—Sr1^xxiii	48.8
O3—Sr2—Pt^xiii	38.9	O1^xix—Cu—Sr1^xxiii	127.4
O1^v—Sr2—Pt^xiii	123.9	O3^xviii—Cu—Sr1^xxiii	122.2
O1^xii—Sr2—Pt^xiii	38.1	O3^xix—Cu—Sr1^xxiii	47.9
Pt^vii—Sr2—Pt^xiii	129.2	Pt^iv—Cu—Sr1^xxiii	93.6
Ru^vii—Sr2—Pt^xiii	129.2	Ru^iv—Cu—Sr1^xxiii	93.6
O2^x—Sr2—Ru^xiii	99.6	Pt^xx—Cu—Sr1^xxiii	93.7
O2^xi—Sr2—Ru^xiii	116.1	Ru^xx—Cu—Sr1^xxiii	93.7
O2^iv—Sr2—Ru^xiii	151.8	Sr1^xxi—Cu—Sr1^xxiii	67.6
O2—Sr2—Ru^xiii	38.0	Sr1^xxii—Cu—Sr1^xxiii	78.2
O3^iv—Sr2—Ru^xiii	93.8	O1^xviii—Cu—Sr1^xxiv	127.4
O3—Sr2—Ru^xiii	38.9	O1^xix—Cu—Sr1^xxiv	48.8
O1^v—Sr2—Ru^xiii	123.9	O3^xviii—Cu—Sr1^xxiv	47.9
O1^xii—Sr2—Ru^xiii	38.1	O3^xix—Cu—Sr1^xxiv	122.2
Pt^vii—Sr2—Ru^xiii	129.2	Pt^iv—Cu—Sr1^xxiv	93.7
Ru^vii—Sr2—Ru^xiii	129.2	Ru^iv—Cu—Sr1^xxiv	93.7
Pt^xiii—Sr2—Ru^xiii	0.0	Pt^xx—Cu—Sr1^xxiv	93.6
O2^x—Ru—O2^xiv	180.0	Ru^xx—Cu—Sr1^xxiv	93.6
O2^x—Ru—O1^x	88.4	Sr1^xxi—Cu—Sr1^xxiv	78.2
O2^xiv—Ru—O1^x	91.6	Sr1^xxii—Cu—Sr1^xxiv	67.6
O2^x—Ru—O1^xiv	91.6	Sr1^xxiii—Cu—Sr1^xxiv	137.6
O2^xiv—Ru—O1^xiv	88.4	Cu^xxv—O1—Pt^xiii	90.7
O1^x—Ru—O1^xiv	180.0	Cu^xxv—O1—Ru^xiii	90.7
O2^x—Ru—O3^x	87.6	Pt^xiii—O1—Ru^xiii	0.0
O2^xiv—Ru—O3^x	92.4	Cu^xxv—O1—Sr1^xxvi	94.4
O1^x—Ru—O3^x	81.7	Pt^xiii—O1—Sr1^xxvi	172.1
O1^xiv—Ru—O3^x	98.3	Ru^xiii—O1—Sr1^xxvi	172.1
O2^x—Ru—O3^xiv	92.4	Cu^xxv—O1—Sr1^iv	110.1
O2^xiv—Ru—O3^xiv	87.6	Pt^xiii—O1—Sr1^iv	83.8
O1^x—Ru—O3^xiv	98.3	Ru^xiii—O1—Sr1^iv	83.8
O1^xiv—Ru—O3^xiv	81.7	Sr1^xxvi—O1—Sr1^iv	100.1
O3^x—Ru—O3^xiv	180.0	Cu^xxv—O1—Sr1^xxvii	85.1
O2^x—Ru—Cu^xv	67.7	Pt^xiii—O1—Sr1^xxvii	86.0
O2^xiv—Ru—Cu^xv	112.3	Ru^xiii—O1—Sr1^xxvii	86.0
O1^x—Ru—Cu^xv	44.2	Sr1^xxvi—O1—Sr1^xxvii	88.4
O1^xiv—Ru—Cu^xv	135.8	Sr1^iv—O1—Sr1^xxvii	161.8
O3^x—Ru—Cu^xv	45.0	Cu^xxv—O1—Sr2^xii	164.3
O3^xiv—Ru—Cu^xv	135.0	Pt^xiii—O1—Sr2^xii	83.0
O2^x—Ru—Cu^xvi	112.3	Ru^xiii—O1—Sr2^xii	83.0
O2^xiv—Ru—Cu^xvi	67.7	Sr1^xxvi—O1—Sr2^xii	90.6
O1^x—Ru—Cu^xvi	135.8	Sr1^iv—O1—Sr2^xii	83.7
O1^xiv—Ru—Cu^xvi	44.2	Sr1^xxvii—O1—Sr2^xii	80.1
O3^x—Ru—Cu^xvi	135.0	Pt^xiii—O2—Ru^xiii	0.0
O3^xiv—Ru—Cu^xvi	45.0	Pt^xiii—O2—Sr2^xi	164.3
Cu^xv—Ru—Cu^xvi	180.0	Ru^xiii—O2—Sr2^xi	164.3
O2^x—Ru—Sr1^xvii	122.6	Pt^xiii—O2—Sr1ⁱⁱ	93.1
O2^xiv—Ru—Sr1^xvii	57.4	Ru^xiii—O2—Sr1ⁱⁱ	93.1
O1^x—Ru—Sr1^xvii	123.5	Sr2^xi—O2—Sr1ⁱⁱ	99.5
O1^xiv—Ru—Sr1^xvii	56.5	Pt^xiii—O2—Sr2	88.5
O3^x—Ru—Sr1^xvii	57.1	Ru^xiii—O2—Sr2	88.5
O3^xiv—Ru—Sr1^xvii	122.9	Sr2^xi—O2—Sr2	101.0
Cu^xv—Ru—Sr1^xvii	101.3	Sr1ⁱⁱ—O2—Sr2	88.5
Cu^xvi—Ru—Sr1^xvii	78.7	Pt^xiii—O2—Sr1^iv	83.4
O2^x—Ru—Sr1ⁱⁱ	57.4	Ru^xiii—O2—Sr1^iv	83.4
O2^xiv—Ru—Sr1ⁱⁱ	122.6	Sr2^xi—O2—Sr1^iv	87.3
O1^x—Ru—Sr1ⁱⁱ	56.5	Sr1ⁱⁱ—O2—Sr1^iv	90.0
O1^xiv—Ru—Sr1ⁱⁱ	123.5	Sr2—O2—Sr1^iv	171.7
O3^x—Ru—Sr1ⁱⁱ	122.9	Cu^xxv—O3—Pt^xiii	89.1
O3^xiv—Ru—Sr1ⁱⁱ	57.1	Cu^xxv—O3—Ru^xiii	89.1
Cu^xv—Ru—Sr1ⁱⁱ	78.7	Pt^xiii—O3—Ru^xiii	0.0
Cu^xvi—Ru—Sr1ⁱⁱ	101.3	Cu^xxv—O3—Sr1ⁱ	94.7
Sr1^xvii—Ru—Sr1ⁱⁱ	180.0	Pt^xiii—O3—Sr1ⁱ	171.9
O2^x—Ru—Sr2^xvii	126.5	Ru^xiii—O3—Sr1ⁱ	171.9
O2^xiv—Ru—Sr2^xvii	53.5	Cu^xxv—O3—Sr1^xxviii	165.2
O1^x—Ru—Sr2^xvii	58.9	Pt^xiii—O3—Sr1^xxviii	82.5
O1^xiv—Ru—Sr2^xvii	121.1	Ru^xiii—O3—Sr1^xxviii	82.5
O3^x—Ru—Sr2^xvii	122.8	Sr1ⁱ—O3—Sr1^xxviii	95.2
O3^xiv—Ru—Sr2^xvii	57.2	Cu^xxv—O3—Sr2	107.0
Cu^xv—Ru—Sr2^xvii	102.0	Pt^xiii—O3—Sr2	83.9
Cu^xvi—Ru—Sr2^xvii	78.0	Ru^xiii—O3—Sr2	83.9
Sr1^xvii—Ru—Sr2^xvii	110.8	Sr1ⁱ—O3—Sr2	88.1
Sr1ⁱⁱ—Ru—Sr2^xvii	69.2	Sr1^xxviii—O3—Sr2	84.3
O2^x—Ru—Sr2ⁱⁱ	53.5	Cu^xxv—O3—Sr1^xxvii	83.0
O2^xiv—Ru—Sr2ⁱⁱ	126.5	Pt^xiii—O3—Sr1^xxvii	83.8
O1^x—Ru—Sr2ⁱⁱ	121.1	Ru^xiii—O3—Sr1^xxvii	83.8
O1^xiv—Ru—Sr2ⁱⁱ	58.9	Sr1ⁱ—O3—Sr1^xxvii	103.8
O3^x—Ru—Sr2ⁱⁱ	57.2	Sr1^xxviii—O3—Sr1^xxvii	84.0
O3^xiv—Ru—Sr2ⁱⁱ	122.8	Sr2—O3—Sr1^xxvii	164.0
Cu^xv—Ru—Sr2ⁱⁱ	78.0

Symmetry codes: (i) −x+4/3, −y+2/3, −z+2/3; (ii) −x+2/3, −y+1/3, −z+1/3; (iii) −y+5/3, −x+1/3, z−1/6; (iv) y, x, −z+1/2; (v) −y+4/3, −x+2/3, z+1/6; (vi) x, y−1, z; (vii) x+2/3, y+1/3, z+1/3; (viii) x+1/3, y−1/3, z−1/3; (ix) y+1/3, x−1/3, −z+1/6; (x) −y+2/3, −x+1/3, z−1/6; (xi) −x+1/3, −y+2/3, −z+2/3; (xii) −x+2/3, −y+4/3, −z+1/3; (xiii) y+1/3, x+2/3, −z+1/6; (xiv) y−2/3, x−1/3, −z+1/6; (xv) −x, −y, −z+1; (xvi) x, y, z−1; (xvii) x−2/3, y−1/3, z−1/3; (xviii) y−2/3, x−1/3, −z+7/6; (xix) x−1/3, y−2/3, z+1/3; (xx) x, y, z+1; (xxi) y+1/3, x−1/3, −z+7/6; (xxii) x−1/3, y+1/3, z+1/3; (xxiii) −x+1, −y, −z+1; (xxiv) −y, −x+1, z+1/2; (xxv) x+1/3, y+2/3, z−1/3; (xxvi) −y+1/3, −x+5/3, z+1/6; (xxvii) x, y+1, z; (xxviii) −y+2/3, −x+4/3, z−1/6.

Experimental details

Crystal data
Chemical formula	Cu_0.5O₃Pt_0.332Ru_0.168Sr_1.5
M_r	293.08
Crystal system, space group	Monoclinc, R1₂/c
Temperature (K)	293
a, b, c (Å)	9.5950 (15), 9.5950 (15), 11.193 (2)
α, β, γ (°)	90, 90, 120
V (Å³)	892.4 (3)
Z	18
Radiation type	Mo Kα
µ (mm⁻¹)	46.60
Crystal size (mm)	0.08 × 0.04 × 0.02

Data collection
Diffractometer	Stoe Stadi4 + Oxford Instrument CCD diffractometer
Absorption correction	Gaussian
T_min, T_max	0.034, 0.104
No. of measured, independent and observed [I > 3σ(I)] reflections	27773, 4822, 3201
R_int	?
(sin θ/λ)_max (Å⁻¹)	0.843

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.057, 0.050, ?
No. of reflections	4822
No. of parameters	55
Δρ_max, Δρ_min (e Å⁻³)	18.59, −5.24

Computer programs: XCALIBUR (Oxford diffraction, 2000), X-RED (Stoe & Cie, 1998), SIR97 (Altomare et al., 1997), Jana2000 (Petricek & Dusek, 2000).

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