Two Ti-doped distrontium ruthenium tetraoxides: Sr₂Ru_0.93Ti_0.07O₄ and Sr₂Ru_0.81Ti_0.19O₄

Crystals of titanium-doped distrontium ruthenium tetraoxide, Sr₂Ru_1-xTi_xO₄, with x = 0.07 and 0.19, were grown by floating-zone melting, and their structures were solved using single-crystal X-ray diffraction. Increasing Ti content leads to a distinctive systematic variation of cell parameters and interatomic distances with respect to the undoped material.

S1. Comment

The origin of superconductivity in Sr₂RuO₄ (Maeno et al., 1994) still remains an unsolved problem. In contrast to the isostructural (La, Sr)₂CuO₄, superconductivity in Sr₂RuO₄ is easily suppressed, even by traces of impurities (Mackenzie et al., 1998). Although this effect is rather undesired, it offers the unique opportunity to study the normal state of distrontium ruthenate and thus can help us to understand the mechanism of superconductivity in this unusual material.

Single crystals of undoped Sr₂RuO₄ have been examined in detail by Walz & Lichtenberg (1993) and Müller-Buschbaum & Wilkens (1990).

Titanium doping was found to alter dramatically the physical characteristics of Sr₂RuO₄ (Minakata & Maeno, 2001; Braden et al., 2002), and extensive investigations of electrical resistivity, magnetism, heat capacity and infrared spectroscopy have been reported recently (Pucher et al., 2002). It is therefore important to study the effect of doping on the crystallographic structure.

Sr₂RuO₄ and its Ti-substituted analogues crystallizes in the so-called K₂NiF₄-type structure. This structure consists of perovskite monolayers, stacked along the c axis and separated by rock-salt-type layers. The coordination of the Ru atoms is typical for perovskites, consisting of an O-atom octahedron in the first coordination sphere, followed by a cube of eight Sr atoms. For the Sr atoms, the 12-fold cubic–octahedral coordination geometry in perovskites is replaced by a ninefold coordination, which can be described as a capped tetragonal antiprism. The different structural elements are shown in Fig. 1.

The structure refinements converged smoothly and led to small s.u. values for both fractional coordinates and anisotropic displacement parameters. The obtained titanium contents of 7.1 (2) and 19.0 (4)% are close to the expected values of x = 0.1 and 1/5, resepctively, indicating that there was no severe loss of titanium during the growth procedure.

Ti doping leads to a systematic modification of the crystal structure. With increasing Ti content, the cell parameter a increases while c decreases. At the same time, the Ru/Ti—O2 distance decreases, and consequently the elongation of the Ru/TiO₆-octahedra is reduced. This result is in agreement with the expected behavior; Ru⁴⁺ is a Jahn–Teller-active ion, therefore a significant distortion of the RuO₆-octahedra is expected. Ti⁴⁺, on the other hand, is not a Jahn-Teller ion. Consequently, a substitution of titanium for ruthenium should reduce the elongation of the octahedra.

The SrO₉ unit shows only minor modifications. While the Sr–O1 distance decreases upon Ti doping, the distance of the equatorial O2 atoms (1/2, 1/2, 1/2 − z_O2) increases. The interatomic distance to the capping O2 atom (0,0,z_O2) also slightly increases. The deviations of the latter three values, on the other hand, are quite small (0.002–0.006 Å) and barely significant within a tolerance range of 3σ.

S2. Experimental

Single crystals of Sr₂Ru_{1 − x}Ti_xO₄ were grown by the floating zone melting technique (Ikeda et al., 2002; Mao et al., 2000) in a CSI FZ—T-10000-H furnace equipped with four power lamps of 1500 W each. Polycrystalline starting materials with x = 0.1 and 1/5, respectively, were synthesized by conventional solid-state reactions from SrCO₃, RuO₂ and TiO₂. To take into account the evaporation of some RuO₂ during crystal growth, a 10% excess of ruthenium oxide was used. Rods of the polycrystalline compounds, approximately 7 mm in diameter and 100 mm in length, were pressed and sintered at 1623 K for 24 h. Crystal growth was performed in flowing air (1 l h⁻¹) with a growth rate of 5 mm h⁻¹. Seed- and feed-rods were counter-rotated at 35 r min⁻¹. The resulting boules could be easily cleaved, and single crystals of appropriate sizes were selected for structure analysis.

S3. Refinement

Because of the plate-like shape and high linear absorption coefficient of the crystals, an absorption correction was mandatory. The crystal faces and distances were thoroughly determined, and the analytical absorption-correction procedure (Alcock, 1970) implemented in PLATON (Spek, 2003) was used.

Equal thermal displacement parameters were used for Ru and Ti, and the sum of their site-occupancy factors was fixed to yield a complete occupation of the corresponding site.

Computing details

For both compounds, program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

Figures

Fig. 1. The crystal structure of Sr2Ru1 − xTixO4, showing the Ru/Ti–O6 octahedra and Sr–O9 capped tetragonal antiprisms.

(I) distrontium ruthenium titanium tetraoxide

Crystal data

Sr2Ru0.93Ti0.07O4	Dx = 5.829 Mg m^−3
Mr = 334.99	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4/mmm	Cell parameters from 25 reflections
Hall symbol: -I 4 2	θ = 9.7–18.0°
a = 3.8736 (3) Å	µ = 31.43 mm^−1
c = 12.720 (7) Å	T = 293 K
V = 190.87 (10) Å^3	Triangular plate, black
Z = 2	0.20 × 0.09 × 0.03 mm
F(000) = 300

Data collection

Siemens Syntex P21 diffractometer	247 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.031
Graphite monochromator	θmax = 42.5°, θmin = 3.2°
ω/2θ scans	h = −7→7
Absorption correction: analytical de Meulenaer & Tompa (1965)	k = −7→7
Tmin = 0.077, Tmax = 0.453	l = −24→24
2882 measured reflections	3 standard reflections every 100 reflections
247 independent reflections	intensity decay: < 1%

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)] = 0.014	w = 1/[σ^2(Fo^2) + (0.0158P)^2 + 0.1824P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.033	(Δ/σ)max < 0.001
S = 1.31	Δρmax = 1.62 e Å^−3
247 reflections	Δρmin = −1.43 e Å^−3
14 parameters	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.064 (3)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ru	0.0000	0.0000	0.0000	0.00345 (8)	0.929 (2)
Ti	0.0000	0.0000	0.0000	0.00345 (8)	0.071 (2)
Sr	0.0000	0.0000	0.353311 (19)	0.00653 (8)
O1	0.5000	0.0000	0.0000	0.0084 (3)
O2	0.0000	0.0000	0.16130 (18)	0.0083 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ru	0.00334 (9)	0.00334 (9)	0.00366 (11)	0.000	0.000	0.000
Ti	0.00334 (9)	0.00334 (9)	0.00366 (11)	0.000	0.000	0.000
Sr	0.00752 (9)	0.00752 (9)	0.00456 (11)	0.000	0.000	0.000
O1	0.0045 (6)	0.0117 (8)	0.0090 (7)	0.000	0.000	0.000
O2	0.0103 (5)	0.0103 (5)	0.0043 (6)	0.000	0.000	0.000

Geometric parameters (Å, º)

Ru—O1^i	1.9368 (2)	Sr—O2^viii	2.7453 (3)
Ru/Ti—O1	1.9368 (2)	Sr—O2^vi	2.7453 (3)
Ru—O1^ii	1.9368 (2)	Sr—O2^xv	2.7453 (3)
Ru—O1^iii	1.9368 (2)	Sr—O2^xvi	2.7453 (3)
Ru—O2^iv	2.052 (3)	Sr—Ti^xvii	3.3142 (6)
Ru/Ti—O2	2.052 (3)	Sr—Ru^xvii	3.3142 (6)
Ru—Sr^v	3.3142 (6)	Sr—Ti^xviii	3.3142 (6)
Ru/Ti—Sr^vi	3.3142 (6)	O1—Ti^xix	1.9368 (2)
Ru—Sr^vii	3.3142 (6)	O1—Ru^xix	1.9368 (2)
Ru—Sr^viii	3.3142 (6)	O1—Sr^vi	2.6894 (7)
Ru—Sr^ix	3.3142 (6)	O1—Sr^x	2.6894 (7)
Ru—Sr^x	3.3142 (6)	O1—Sr^vii	2.6894 (7)
Sr—O2	2.443 (3)	O1—Sr^xvi	2.6894 (7)
Sr—O1^xi	2.6894 (7)	O2—Sr^viii	2.7453 (3)
Sr—O1^xii	2.6894 (7)	O2—Sr^vi	2.7453 (3)
Sr—O1^xiii	2.6894 (7)	O2—Sr^xvi	2.7453 (3)
Sr—O1^xiv	2.6894 (7)	O2—Sr^xv	2.7453 (3)
O1^i—Ru—O1	90.0	O1^xiii—Sr—O2^vi	123.71 (4)
O1^i—Ru—O1^ii	180.0	O1^xiv—Sr—O2^vi	123.71 (4)
O1—Ru—O1^ii	90.0	O2^viii—Sr—O2^vi	172.24 (9)
O1^i—Ru—O1^iii	90.0	O2—Sr—O2^xv	86.12 (5)
O1—Ru—O1^iii	180.0	O1^xi—Sr—O2^xv	123.71 (4)
O1^ii—Ru—O1^iii	90.0	O1^xii—Sr—O2^xv	62.54 (4)
O1^i—Ru—O2^iv	90.0	O1^xiii—Sr—O2^xv	62.54 (4)
O1—Ru—O2^iv	90.0	O1^xiv—Sr—O2^xv	123.71 (4)
O1^ii—Ru—O2^iv	90.0	O2^viii—Sr—O2^xv	89.738 (6)
O1^iii—Ru—O2^iv	90.0	O2^vi—Sr—O2^xv	89.738 (6)
O1^i—Ru—O2	90.0	O2—Sr—O2^xvi	86.12 (5)
O1—Ru—O2	90.0	O1^xi—Sr—O2^xvi	62.54 (4)
O1^ii—Ru—O2	90.0	O1^xii—Sr—O2^xvi	123.71 (4)
O1^iii—Ru—O2	90.0	O1^xiii—Sr—O2^xvi	123.71 (4)
O2^iv—Ru—O2	180.0	O1^xiv—Sr—O2^xvi	62.54 (4)
O1^i—Ru—Sr^v	125.760 (7)	O2^viii—Sr—O2^xvi	89.738 (6)
O1—Ru—Sr^v	125.760 (7)	O2^vi—Sr—O2^xvi	89.738 (6)
O1^ii—Ru—Sr^v	54.240 (7)	O2^xv—Sr—O2^xvi	172.24 (9)
O1^iii—Ru—Sr^v	54.240 (7)	O2—Sr—Ti^xvii	124.264 (15)
O2^iv—Ru—Sr^v	55.736 (15)	O1^xi—Sr—Ti^xvii	35.760 (7)
O2—Ru—Sr^v	124.264 (15)	O1^xii—Sr—Ti^xvii	35.760 (7)
O1^i—Ru—Sr^vi	54.240 (7)	O1^xiii—Sr—Ti^xvii	91.73 (3)
O1—Ru—Sr^vi	54.240 (7)	O1^xiv—Sr—Ti^xvii	91.73 (3)
O1^ii—Ru—Sr^vi	125.760 (7)	O2^viii—Sr—Ti^xvii	149.62 (5)
O1^iii—Ru—Sr^vi	125.760 (7)	O2^vi—Sr—Ti^xvii	38.15 (5)
O2^iv—Ru—Sr^vi	124.264 (15)	O2^xv—Sr—Ti^xvii	92.18 (3)
O2—Ru—Sr^vi	55.736 (15)	O2^xvi—Sr—Ti^xvii	92.18 (3)
Sr^v—Ru—Sr^vi	180.000 (7)	O2—Sr—Ru^xvii	124.264 (15)
O1^i—Ru—Sr^vii	54.240 (7)	O1^xi—Sr—Ru^xvii	35.760 (7)
O1—Ru—Sr^vii	54.240 (7)	O1^xii—Sr—Ru^xvii	35.760 (7)
O1^ii—Ru—Sr^vii	125.760 (7)	O1^xiii—Sr—Ru^xvii	91.73 (3)
O1^iii—Ru—Sr^vii	125.760 (7)	O1^xiv—Sr—Ru^xvii	91.73 (3)
O2^iv—Ru—Sr^vii	55.736 (15)	O2^viii—Sr—Ru^xvii	149.62 (5)
O2—Ru—Sr^vii	124.264 (15)	O2^vi—Sr—Ru^xvii	38.15 (5)
Sr^v—Ru—Sr^vii	111.47 (3)	O2^xv—Sr—Ru^xvii	92.18 (3)
Sr^vi—Ru—Sr^vii	68.53 (3)	O2^xvi—Sr—Ru^xvii	92.18 (3)
O1^i—Ru—Sr^viii	125.760 (7)	Ti^xvii—Sr—Ru^xvii	0.0
O1—Ru—Sr^viii	125.760 (7)	O2—Sr—Ti^xviii	124.264 (15)
O1^ii—Ru—Sr^viii	54.240 (7)	O1^xi—Sr—Ti^xviii	35.760 (7)
O1^iii—Ru—Sr^viii	54.240 (7)	O1^xii—Sr—Ti^xviii	91.73 (3)
O2^iv—Ru—Sr^viii	124.264 (15)	O1^xiii—Sr—Ti^xviii	91.73 (3)
O2—Ru—Sr^viii	55.736 (15)	O1^xiv—Sr—Ti^xviii	35.760 (7)
Sr^v—Ru—Sr^viii	68.53 (3)	O2^viii—Sr—Ti^xviii	92.18 (3)
Sr^vi—Ru—Sr^viii	111.47 (3)	O2^vi—Sr—Ti^xviii	92.18 (3)
Sr^vii—Ru—Sr^viii	180.000 (7)	O2^xv—Sr—Ti^xviii	149.62 (5)
O1^i—Ru—Sr^ix	54.240 (7)	O2^xvi—Sr—Ti^xviii	38.15 (5)
O1—Ru—Sr^ix	125.760 (7)	Ti^xvii—Sr—Ti^xviii	71.519 (15)
O1^ii—Ru—Sr^ix	125.760 (7)	Ru^xvii—Sr—Ti^xviii	71.519 (15)
O1^iii—Ru—Sr^ix	54.240 (7)	Ti^xix—O1—Ru	180.0
O2^iv—Ru—Sr^ix	55.736 (15)	Ru—O1—Ru^xix	180.0
O2—Ru—Sr^ix	124.264 (15)	Ti^xix—O1—Sr^vi	90.0
Sr^v—Ru—Sr^ix	71.519 (14)	Ru—O1—Sr^vi	90.0
Sr^vi—Ru—Sr^ix	108.481 (15)	Ru^xix—O1—Sr^vi	90.0
Sr^vii—Ru—Sr^ix	71.519 (15)	Ti^xix—O1—Sr^x	90.0
Sr^viii—Ru—Sr^ix	108.481 (15)	Ru—O1—Sr^x	90.0
O1^i—Ru—Sr^x	125.760 (7)	Ru^xix—O1—Sr^x	90.0
O1—Ru—Sr^x	54.240 (7)	Sr^vi—O1—Sr^x	180.000 (8)
O1^ii—Ru—Sr^x	54.240 (7)	Ti^xix—O1—Sr^vii	90.0
O1^iii—Ru—Sr^x	125.760 (7)	Ru—O1—Sr^vii	90.0
O2^iv—Ru—Sr^x	55.736 (15)	Ru^xix—O1—Sr^vii	90.0
O2—Ru—Sr^x	124.264 (15)	Sr^vi—O1—Sr^vii	87.87 (3)
Sr^v—Ru—Sr^x	71.519 (14)	Sr^x—O1—Sr^vii	92.13 (3)
Sr^vi—Ru—Sr^x	108.481 (15)	Ti^xix—O1—Sr^xvi	90.0
Sr^vii—Ru—Sr^x	71.519 (15)	Ru—O1—Sr^xvi	90.0
Sr^viii—Ru—Sr^x	108.481 (15)	Ru^xix—O1—Sr^xvi	90.0
Sr^ix—Ru—Sr^x	111.47 (3)	Sr^vi—O1—Sr^xvi	92.13 (3)
O2—Sr—O1^xi	133.933 (16)	Sr^x—O1—Sr^xvi	87.87 (3)
O2—Sr—O1^xii	133.933 (16)	Sr^vii—O1—Sr^xvi	180.000 (8)
O1^xi—Sr—O1^xii	61.225 (18)	Ru—O2—Sr	180.0
O2—Sr—O1^xiii	133.933 (16)	Ru—O2—Sr^viii	86.12 (5)
O1^xi—Sr—O1^xiii	92.13 (3)	Sr—O2—Sr^viii	93.88 (5)
O1^xii—Sr—O1^xiii	61.225 (18)	Ru—O2—Sr^vi	86.12 (5)
O2—Sr—O1^xiv	133.933 (16)	Sr—O2—Sr^vi	93.88 (5)
O1^xi—Sr—O1^xiv	61.225 (18)	Sr^viii—O2—Sr^vi	172.24 (9)
O1^xii—Sr—O1^xiv	92.13 (3)	Ru—O2—Sr^xvi	86.12 (5)
O1^xiii—Sr—O1^xiv	61.225 (18)	Sr—O2—Sr^xvi	93.88 (5)
O2—Sr—O2^viii	86.12 (5)	Sr^viii—O2—Sr^xvi	89.738 (6)
O1^xi—Sr—O2^viii	123.71 (4)	Sr^vi—O2—Sr^xvi	89.738 (6)
O1^xii—Sr—O2^viii	123.71 (4)	Ru—O2—Sr^xv	86.12 (5)
O1^xiii—Sr—O2^viii	62.54 (4)	Sr—O2—Sr^xv	93.88 (5)
O1^xiv—Sr—O2^viii	62.54 (4)	Sr^viii—O2—Sr^xv	89.738 (6)
O2—Sr—O2^vi	86.12 (5)	Sr^vi—O2—Sr^xv	89.738 (6)
O1^xi—Sr—O2^vi	62.54 (4)	Sr^xvi—O2—Sr^xv	172.24 (9)
O1^xii—Sr—O2^vi	62.54 (4)

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

(II) distrontium ruthenium titanium tetraoxide

Crystal data

Sr2Ru0.81Ti0.19O4	Dx = 5.747 Mg m^−3
Mr = 330.21	Mo Kα radiation, λ = 0.71073 Å
Tetragonal, I4/mmm	Cell parameters from 25 reflections
Hall symbol: -I 4 2	θ = 7.1–18.0°
a = 3.8767 (5) Å	µ = 31.27 mm^−1
c = 12.698 (3) Å	T = 293 K
V = 190.83 (6) Å^3	Rectangular plate, black
Z = 2	0.15 × 0.09 × 0.02 mm
F(000) = 296

Data collection

Siemens Syntex P21 diffractometer	246 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.038
Graphite monochromator	θmax = 42.5°, θmin = 3.2°
ω/2θ scans	h = −7→7
Absorption correction: analytical de Meulenaer & Tompa (1965)	k = −7→7
Tmin = 0.074, Tmax = 0.529	l = −24→24
2882 measured reflections	3 standard reflections every 100 reflections
247 independent reflections	intensity decay: < 1%

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)] = 0.019	w = 1/[σ^2(Fo^2) + (0.0183P)^2 + 0.4584P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.045	(Δ/σ)max = 0.001
S = 1.41	Δρmax = 1.40 e Å^−3
247 reflections	Δρmin = −2.97 e Å^−3
14 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.047 (3)

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Ru	0.0000	0.0000	0.0000	0.00326 (13)	0.810 (4)
Ti	0.0000	0.0000	0.0000	0.00326 (13)	0.190 (4)
Sr	0.0000	0.0000	0.35362 (3)	0.00642 (11)
O1	0.5000	0.0000	0.0000	0.0079 (4)
O2	0.0000	0.0000	0.1608 (2)	0.0084 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ru	0.00320 (14)	0.00320 (14)	0.00338 (17)	0.000	0.000	0.000
Ti	0.00320 (14)	0.00320 (14)	0.00338 (17)	0.000	0.000	0.000
Sr	0.00744 (13)	0.00744 (13)	0.00439 (15)	0.000	0.000	0.000
O1	0.0049 (10)	0.0106 (11)	0.0082 (9)	0.000	0.000	0.000
O2	0.0106 (7)	0.0106 (7)	0.0041 (8)	0.000	0.000	0.000

Geometric parameters (Å, º)

Ru—O1^i	1.9383 (2)	Sr—O2^viii	2.7474 (4)
Ru/Ti—O1	1.9383 (2)	Sr—O2^vi	2.7474 (4)
Ru—O1^ii	1.9383 (2)	Sr—O2^xv	2.7474 (4)
Ru—O1^iii	1.9383 (2)	Sr—O2^xvi	2.7474 (4)
Ru—O2^iv	2.042 (3)	Sr—Ti^xvii	3.3120 (4)
Ru/Ti—O2	2.042 (3)	Sr—Ru^xvii	3.3120 (4)
Ru/Ti—Sr^v	3.3120 (4)	Sr—Ti^xiv	3.3120 (4)
Ru—Sr^vi	3.3120 (4)	O1—Ti^xviii	1.9383 (2)
Ru—Sr^vii	3.3120 (4)	O1—Ru^xviii	1.9383 (2)
Ru—Sr^viii	3.3120 (4)	O1—Sr^vi	2.6855 (4)
Ru—Sr^ix	3.3120 (4)	O1—Sr^x	2.6855 (4)
Ru—Sr^x	3.3120 (4)	O1—Sr^vii	2.6855 (4)
Sr—O2	2.448 (3)	O1—Sr^xvi	2.6855 (4)
Sr—O1^xi	2.6855 (4)	O2—Sr^viii	2.7474 (4)
Sr—O1^xii	2.6855 (4)	O2—Sr^vi	2.7474 (4)
Sr—O1^xiii	2.6855 (4)	O2—Sr^xvi	2.7474 (4)
Sr—O1^xiv	2.6855 (4)	O2—Sr^xv	2.7474 (4)
O1^i—Ru—O1	90.0	O1^xiii—Sr—O2^vi	123.74 (5)
O1^i—Ru—O1^ii	180.0	O1^xiv—Sr—O2^vi	123.74 (5)
O1—Ru—O1^ii	90.0	O2^viii—Sr—O2^vi	172.35 (13)
O1^i—Ru—O1^iii	90.0	O2—Sr—O2^xv	86.18 (7)
O1—Ru—O1^iii	180.0	O1^xi—Sr—O2^xv	123.74 (5)
O1^ii—Ru—O1^iii	90.0	O1^xii—Sr—O2^xv	62.41 (5)
O1^i—Ru—O2^iv	90.0	O1^xiii—Sr—O2^xv	62.41 (5)
O1—Ru—O2^iv	90.0	O1^xiv—Sr—O2^xv	123.74 (5)
O1^ii—Ru—O2^iv	90.0	O2^viii—Sr—O2^xv	89.745 (9)
O1^iii—Ru—O2^iv	90.0	O2^vi—Sr—O2^xv	89.745 (9)
O1^i—Ru—O2	90.0	O2—Sr—O2^xvi	86.18 (7)
O1—Ru—O2	90.0	O1^xi—Sr—O2^xvi	62.41 (5)
O1^ii—Ru—O2	90.0	O1^xii—Sr—O2^xvi	123.74 (5)
O1^iii—Ru—O2	90.0	O1^xiii—Sr—O2^xvi	123.74 (5)
O2^iv—Ru—O2	180.0	O1^xiv—Sr—O2^xvi	62.41 (5)
O1^i—Ru—Sr^v	125.821 (4)	O2^viii—Sr—O2^xvi	89.745 (9)
O1—Ru—Sr^v	125.821 (4)	O2^vi—Sr—O2^xvi	89.745 (9)
O1^ii—Ru—Sr^v	54.179 (4)	O2^xv—Sr—O2^xvi	172.35 (13)
O1^iii—Ru—Sr^v	54.179 (4)	O2—Sr—Ti^xvii	124.140 (9)
O2^iv—Ru—Sr^v	55.860 (9)	O1^xi—Sr—Ti^xvii	35.821 (4)
O2—Ru—Sr^v	124.140 (9)	O1^xii—Sr—Ti^xvii	35.821 (4)
O1^i—Ru—Sr^vi	54.179 (4)	O1^xiii—Sr—Ti^xvii	91.948 (16)
O1—Ru—Sr^vi	54.179 (4)	O1^xiv—Sr—Ti^xvii	91.948 (16)
O1^ii—Ru—Sr^vi	125.821 (4)	O2^viii—Sr—Ti^xvii	149.68 (7)
O1^iii—Ru—Sr^vi	125.821 (4)	O2^vi—Sr—Ti^xvii	37.96 (7)
O2^iv—Ru—Sr^vi	124.140 (9)	O2^xv—Sr—Ti^xvii	92.14 (4)
O2—Ru—Sr^vi	55.860 (9)	O2^xvi—Sr—Ti^xvii	92.14 (4)
Sr^v—Ru—Sr^vi	180.000 (10)	O2—Sr—Ru^xvii	124.140 (9)
O1^i—Ru—Sr^vii	54.179 (4)	O1^xi—Sr—Ru^xvii	35.821 (4)
O1—Ru—Sr^vii	54.179 (4)	O1^xii—Sr—Ru^xvii	35.821 (4)
O1^ii—Ru—Sr^vii	125.821 (4)	O1^xiii—Sr—Ru^xvii	91.948 (16)
O1^iii—Ru—Sr^vii	125.821 (4)	O1^xiv—Sr—Ru^xvii	91.948 (16)
O2^iv—Ru—Sr^vii	55.861 (9)	O2^viii—Sr—Ru^xvii	149.68 (7)
O2—Ru—Sr^vii	124.140 (9)	O2^vi—Sr—Ru^xvii	37.96 (7)
Sr^v—Ru—Sr^vii	111.721 (18)	O2^xv—Sr—Ru^xvii	92.14 (4)
Sr^vi—Ru—Sr^vii	68.279 (18)	O2^xvi—Sr—Ru^xvii	92.14 (4)
O1^i—Ru—Sr^viii	125.821 (4)	Ti^xvii—Sr—Ru^xvii	0.0
O1—Ru—Sr^viii	125.821 (4)	O2—Sr—Ti^xiv	124.140 (9)
O1^ii—Ru—Sr^viii	54.179 (4)	O1^xi—Sr—Ti^xiv	91.948 (16)
O1^iii—Ru—Sr^viii	54.179 (4)	O1^xii—Sr—Ti^xiv	91.948 (16)
O2^iv—Ru—Sr^viii	124.140 (9)	O1^xiii—Sr—Ti^xiv	35.821 (4)
O2—Ru—Sr^viii	55.861 (9)	O1^xiv—Sr—Ti^xiv	35.821 (4)
Sr^v—Ru—Sr^viii	68.279 (18)	O2^viii—Sr—Ti^xiv	37.96 (7)
Sr^vi—Ru—Sr^viii	111.721 (18)	O2^vi—Sr—Ti^xiv	149.68 (7)
Sr^vii—Ru—Sr^viii	180.000 (10)	O2^xv—Sr—Ti^xiv	92.14 (4)
O1^i—Ru—Sr^ix	54.179 (4)	O2^xvi—Sr—Ti^xiv	92.14 (4)
O1—Ru—Sr^ix	125.821 (4)	Ti^xvii—Sr—Ti^xiv	111.721 (18)
O1^ii—Ru—Sr^ix	125.821 (4)	Ru^xvii—Sr—Ti^xiv	111.721 (18)
O1^iii—Ru—Sr^ix	54.179 (4)	Ti^xviii—O1—Ru	180.0
O2^iv—Ru—Sr^ix	55.860 (9)	Ru—O1—Ru^xviii	180.0
O2—Ru—Sr^ix	124.140 (9)	Ti^xviii—O1—Sr^vi	90.0
Sr^v—Ru—Sr^ix	71.642 (9)	Ru—O1—Sr^vi	90.0
Sr^vi—Ru—Sr^ix	108.358 (9)	Ru^xviii—O1—Sr^vi	90.0
Sr^vii—Ru—Sr^ix	71.642 (9)	Ti^xviii—O1—Sr^x	90.0
Sr^viii—Ru—Sr^ix	108.358 (9)	Ru—O1—Sr^x	90.0
O1^i—Ru—Sr^x	125.821 (4)	Ru^xviii—O1—Sr^x	90.0
O1—Ru—Sr^x	54.179 (4)	Sr^vi—O1—Sr^x	180.000 (10)
O1^ii—Ru—Sr^x	54.179 (4)	Ti^xviii—O1—Sr^vii	90.0
O1^iii—Ru—Sr^x	125.821 (4)	Ru—O1—Sr^vii	90.0
O2^iv—Ru—Sr^x	55.860 (9)	Ru^xviii—O1—Sr^vii	90.0
O2—Ru—Sr^x	124.140 (9)	Sr^vi—O1—Sr^vii	87.597 (19)
Sr^v—Ru—Sr^x	71.642 (9)	Sr^x—O1—Sr^vii	92.40 (2)
Sr^vi—Ru—Sr^x	108.358 (9)	Ti^xviii—O1—Sr^xvi	90.0
Sr^vii—Ru—Sr^x	71.642 (9)	Ru—O1—Sr^xvi	90.0
Sr^viii—Ru—Sr^x	108.358 (9)	Ru^xviii—O1—Sr^xvi	90.0
Sr^ix—Ru—Sr^x	111.721 (18)	Sr^vi—O1—Sr^xvi	92.40 (2)
O2—Sr—O1^xi	133.799 (10)	Sr^x—O1—Sr^xvi	87.597 (19)
O2—Sr—O1^xii	133.799 (10)	Sr^vii—O1—Sr^xvi	180.000 (10)
O1^xi—Sr—O1^xii	61.377 (11)	Ru—O2—Sr	180.0
O2—Sr—O1^xiii	133.799 (10)	Ru—O2—Sr^viii	86.18 (7)
O1^xi—Sr—O1^xiii	92.403 (19)	Sr—O2—Sr^viii	93.82 (7)
O1^xii—Sr—O1^xiii	61.377 (11)	Ru—O2—Sr^vi	86.18 (7)
O2—Sr—O1^xiv	133.799 (10)	Sr—O2—Sr^vi	93.82 (7)
O1^xi—Sr—O1^xiv	61.377 (11)	Sr^viii—O2—Sr^vi	172.35 (13)
O1^xii—Sr—O1^xiv	92.403 (19)	Ru—O2—Sr^xvi	86.18 (7)
O1^xiii—Sr—O1^xiv	61.377 (11)	Sr—O2—Sr^xvi	93.82 (7)
O2—Sr—O2^viii	86.18 (7)	Sr^viii—O2—Sr^xvi	89.745 (9)
O1^xi—Sr—O2^viii	123.74 (5)	Sr^vi—O2—Sr^xvi	89.745 (9)
O1^xii—Sr—O2^viii	123.74 (5)	Ru—O2—Sr^xv	86.18 (7)
O1^xiii—Sr—O2^viii	62.41 (5)	Sr—O2—Sr^xv	93.82 (7)
O1^xiv—Sr—O2^viii	62.41 (5)	Sr^viii—O2—Sr^xv	89.745 (9)
O2—Sr—O2^vi	86.18 (7)	Sr^vi—O2—Sr^xv	89.745 (9)
O1^xi—Sr—O2^vi	62.41 (5)	Sr^xvi—O2—Sr^xv	172.35 (13)
O1^xii—Sr—O2^vi	62.41 (5)

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