Crystal structure of the cubic double-perovskite Sr2Cr0.84Ni0.09Os1.07O6

Chen, J.; Tsujimoto, Y.; Belik, A.A.; Yamaura, K.; Matsushita, Y.

doi:10.1107/S205698902201012X

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ISSN: 2056-9890

Volume 78| Part 11| November 2022| Pages 1135-1137

https://doi.org/10.1107/S205698902201012X

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Crystal structure of the cubic double-perovskite Sr₂Cr_0.84Ni_0.09Os_1.07O₆

Jie Chen,^a ^* Yoshihiro Tsujimoto,^a Alexei A. Belik,^a Kazunari Yamaura ^a and Yoshitaka Matsushita ^a ^*

^aNational Institute for Materials Science, 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
^*Correspondence e-mail: jiechen@gmail.com, Matsushita.Yoshitaka@nims.go.jp

Edited by S. Parkin, University of Kentucky, USA (Received 19 July 2022; accepted 18 October 2022; online 20 October 2022)

The crystal structure of the cubic double-perovskite Sr₂Cr_0.84Ni_0.09Os_1.07O₆, grown at high pressure, was solved using intensity data measured at 113 K. The Os site was modelled with a partial Ni occupancy, and the Cr site was modelled with both Os and Ni partial occupancy. The refined structure shows that this cubic form is stable at 113 K.

Keywords: crystal structure; osmate; oxide; high-pressure synthesis; cubic double perovskite.

CCDC reference: 2213752

1. Chemical context

Recently, so called double-perovskites (DP) having AB′B′′O₆ (A = divalent ions such as alkali earth or Pb, B′/B′′ = 3d/4d/5d transition metals) composition have attracted attention in the field of solid-state physics/chemistry due to their potential as materials for applications in, for example, spintronics, multiferroics, and/or magneto-caloric materials. In 1998, Sr₂FeMoO₆, which has the DP structure, was reported as having half-metallic behavior with a high Curie temperature (T_C = 420 K) (Kobayashi et al., 1998 ). After this discovery, many analogous DP compounds showing half-metallic and ferrimagnetic behavior have been reported (Table 1). The main contributors to the specific physical properties are the electronic states of the B′ and B′′ elements. As an example, Sr₂CrOsO₆, which shows the highest T_C, has its majority-spin orbital empty while the minority-spin orbital is fully occupied. Both Cr³⁺ (3d³, t_2g³) and Os⁵⁺ (5d³, t_2g³) activate primarily for this state (Mandal et al., 2008 ). To enhance the property, we have introduced other transition metals into the B′ and B′′ sites and examined for the exchange effects of such alternate transition metals at these sites. For this study, the samples were synthesized by high-pressure techniques; this was required to achieve the effective substitution.

Table 1
Typical half-metallic and ferrimagnetic double perovskites

Compound	Sr₂FeMoO₆	Sr₂CrReO₆	Sr₂CrMoO₆	Sr₂FeReO₆	Sr₂CrWO₆	Sr₂CrOsO₆
T_C (K)	420	635	450	400	390	725 / 660
Reference	Kobayashi et al. (1998)	De Teresa et al. (2005 ) and Kato et al. (2002 )	Moritomo et al. (2000 )	Kobayashi et al. (1999 )	Philipp et al. (2003 )	Krockenberger et al. (2007 ) and Morrow et al. (2016 )

2. Structural commentary

The crystal structure of Sr₂Cr_0.84Ni_0.09Os_1.07O₆ has cubic symmetry of space group Fm $[\overline{3}]$ m, having one Sr, one Os, one Cr, and one O atom on crystallographically independent sites in the asymmetric unit. It corresponds to the fully Cr-containing end-member Sr₂CrOsO₆ and the low Ni-substituted Sr₂Cr_0.75Ni_0.25OsO₆ (Chen et al., 2020 ), not the end-member of the Ni side of the composition, Sr₂NiOsO₆, which has tetragonal symmetry I4/m (Macquart et al., 2005 ), or the high Ni-substituted Sr₂Cr_0.50Ni_0.50OsO₆ (HT: I4/m and LT: C2/m; Chen et al., 2020).

In the structure (Fig. 1), the transition metals located at both Cr (B′) and Os (B′′) sites show elemental disordering behavior: 96.1 (13)% Os + 3.8 (13)% Ni at the Os site and 85.5 (3)% Cr + 12.1 (3)% Os + 2.4 (3)% Ni at the Cr site. Both the Cr and Os sites form three-dimensional framework structures connected by corner sharing of the coordination octahedra, having Os—O = 1.926 (4) Å (coordination volume CV = 9.5405 Å³) and Cr—O = 1.987 (4) Å (CV = 10.4516 Å³) (Fig. 1). The Sr atoms, which are twelve coordinate, are located in the voids of the three-dimensional structure, Sr—O = 2.76739 (11) Å (CV: 49.9388 Å³). From this result, the cubic Sr₂Cr_0.85Ni_0.06Os_1.08O₆ structure is shown to be stable down to at least 113K.

Figure 1
Displacement ellipsoid (probability 50%) and polyhedron view of the cubic double-perovskite Sr₂Cr_0.84Ni_0.09Os_1.07O₆. Blue and light-brown polyhedra are CrO₆ and OsO₆, respectively. Red and green ellipsoids are oxygen and Sr, respectively. Figure drawn using VESTA (Momma & Izumi, 2011

3. Synthesis and crystallization

A black-colored single crystal of Sr₂Cr_0.84Ni_0.09Os_1.07O₆ was obtained as a by-product of the synthesis of the polycrystalline Sr₂Cr_1-xNi_xOsO₆ (x = 0.5). The polycrystalline product was synthesized from powders of SrO (99.9%, Strem Chemicals, Inc., USA), CrO₂ (Magtrieve, Sigma-Aldrich Co., USA), NiO (99.97%, High Purity Chemicals Co., Ltd., Japan), OsO₂ [lab-made: Os powder (99.95%, Nanjing Dongrui Platinum Co., Ltd.) was heated at 673 under flowing O₂ gas, the process was repeated three times]. The thoroughly mixed powders (SrO:CrO₂:NiO: OsO₂:KClO₄ = 2:0.5:0.5:1:0.225 mol) were pressed into a pellet and sealed in a Pt capsule. All the processes were carried out in an Ar-filled glove box. A pressure of 6 GPa was continuously applied by a belt-type pressure apparatus (Kobe Steel, Ltd., Japan), the capsule was heated to 1873 K and held at that temperature for 1 h. The temperature was then quenched to room temperature, following which the pressure was gradually released.

4. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2. To ensure refinement stability, displacement parameters of disordered atoms on the same sites were constrained and the sums of occupancies were restrained (SHELXL commands EADP and SUMP, respectively.)

Table 2
Experimental details

Crystal data
Chemical formula	Cr_0.84Ni_0.09O₆Os_1.07Sr₂
M_r	524.37
Crystal system, space group	Cubic, Fm $[\overline{3}]$ m
Temperature (K)	113
a (Å)	7.8269 (3)
V (Å³)	479.48 (6)
Z	4
Radiation type	Mo Kα
μ (mm⁻¹)	52.66
Crystal size (mm)	0.10 × 0.10 × 0.07

Data collection
Diffractometer	Rigaku AFC11 Saturn724+ (4x4 bin mode)
Absorption correction	Multi-scan (CrystalClear; Rigaku, 2002 )
T_min, T_max	0.056, 0.184
No. of measured, independent and observed [I > 2σ(I)] reflections	3159, 143, 143
R_int	0.054
(sin θ/λ)_max (Å⁻¹)	1.012

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.019, 0.047, 1.34
No. of reflections	143
No. of parameters	12
No. of restraints	1
Δρ_max, Δρ_min (e Å⁻³)	2.87, −2.25
Computer programs: CrystalClear (Rigaku, 2002), SHELXT2014/5 (Sheldrick, 2015a ), SHELXL2018/1 (Sheldrick, 2015b ) and VESTA (Momma & Izumi, 2011 ).

Supporting information

CCDC reference: 2213752

Crystal structure: contains datablocks I, global. DOI: https://doi.org/10.1107/S205698902201012X/pk2669sup1.cif

Structure factors: contains datablock I. DOI: https://doi.org/10.1107/S205698902201012X/pk2669Isup2.hkl

checkCIF report

Computing details top

Data collection: CrystalClear (Rigaku, 2002); cell refinement: CrystalClear (Rigaku, 2002); data reduction: CrystalClear (Rigaku, 2002); program(s) used to solve structure: SHELXT2014/5 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018/1 (Sheldrick, 2015b); molecular graphics: VESTA (Momma & Izumi, 2011).

(I) top

Crystal data top

Cr_0.84Ni_0.09O₆Os_1.07Sr₂	Mo Kα radiation, λ = 0.71073 Å
M_r = 524.37	Cell parameters from 3313 reflections
Cubic, Fm3m	θ = 4.5–46.0°
a = 7.8269 (3) Å	µ = 52.66 mm⁻¹
V = 479.48 (6) Å³	T = 113 K
Z = 4	Chunk, black
F(000) = 913	0.10 × 0.10 × 0.07 mm
D_x = 7.264 Mg m⁻³

Data collection top

Rigaku AFC11 Saturn724+ (4x4 bin mode) diffractometer	143 independent reflections
Radiation source: Rigaku rotating anode	143 reflections with I > 2σ(I)
Confocal monochromator	R_int = 0.054
Detector resolution: 28.5714 pixels mm^-1	θ_max = 46.0°, θ_min = 4.5°
dtprofit.ref scans	h = −15→11
Absorption correction: multi-scan (CrystalClear; Rigaku, 2002)	k = −15→11
T_min = 0.056, T_max = 0.184	l = −15→15
3159 measured reflections

Refinement top

Refinement on F²	1 restraint
Least-squares matrix: full	w = 1/[σ²(F_o²) + (0.0244P)² + 3.1506P] where P = (F_o² + 2F_c²)/3
R[F² > 2σ(F²)] = 0.019	(Δ/σ)_max = 0.001
wR(F²) = 0.047	Δρ_max = 2.87 e Å⁻³
S = 1.34	Δρ_min = −2.25 e Å⁻³
143 reflections	Extinction correction: SHELXL-2018/1 (Sheldrick 2015b), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
12 parameters	Extinction coefficient: 0.0047 (6)

Special details top

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.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Sr	0.250000	0.250000	0.250000	0.0075 (3)
O	0.500000	0.500000	0.2461 (5)	0.0232 (9)
Os	0.500000	0.500000	0.000000	0.00480 (13)	0.962 (13)
Ni'	0.500000	0.500000	0.000000	0.00480 (13)	0.037 (13)
Cr	0.500000	0.500000	0.500000	0.0065 (3)	0.838 (3)
Os'	0.500000	0.500000	0.500000	0.0065 (3)	0.112 (3)
Ni"	0.500000	0.500000	0.500000	0.0065 (3)	0.050 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sr	0.0075 (3)	0.0075 (3)	0.0075 (3)	0.000	0.000	0.000
O	0.0309 (14)	0.0309 (14)	0.0077 (13)	0.000	0.000	0.000
Os	0.00480 (13)	0.00480 (13)	0.00480 (13)	0.000	0.000	0.000
Ni'	0.00480 (13)	0.00480 (13)	0.00480 (13)	0.000	0.000	0.000
Cr	0.0065 (3)	0.0065 (3)	0.0065 (3)	0.000	0.000	0.000
Os'	0.0065 (3)	0.0065 (3)	0.0065 (3)	0.000	0.000	0.000
Ni"	0.0065 (3)	0.0065 (3)	0.0065 (3)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Sr—Oⁱ	2.7674 (1)	Sr—O^ix	2.7674 (1)
Sr—Oⁱⁱ	2.7674 (1)	Sr—O^x	2.7674 (1)
Sr—Oⁱⁱⁱ	2.7674 (1)	Sr—O^xi	2.7674 (1)
Sr—O^iv	2.7674 (1)	O—Ni'	1.926 (4)
Sr—O^v	2.7674 (1)	O—Os	1.926 (4)
Sr—O	2.7674 (1)	O—Ni"	1.987 (4)
Sr—O^vi	2.7674 (1)	O—Os'	1.987 (4)
Sr—O^vii	2.7674 (1)	O—Cr	1.987 (4)
Sr—O^viii	2.7674 (1)

Oⁱ—Sr—Oⁱⁱ	58.98 (13)	O^ix—Ni'—Sr^xv	125.3
Oⁱ—Sr—Oⁱⁱⁱ	119.996 (1)	O^xiv—Ni'—Sr^xv	54.7
Oⁱⁱ—Sr—Oⁱⁱⁱ	178.75 (16)	O^xv—Ni'—Sr^xv	54.7
Oⁱ—Sr—O^iv	58.98 (13)	Sr^xii—Ni'—Sr^xv	70.5
Oⁱⁱ—Sr—O^iv	58.98 (13)	Sr^xvi—Ni'—Sr^xv	109.5
Oⁱⁱⁱ—Sr—O^iv	119.996 (1)	Sr—Ni'—Sr^xv	180.0
Oⁱ—Sr—O^v	119.996 (1)	Sr^x—Ni'—Sr^xv	109.5
Oⁱⁱ—Sr—O^v	119.996 (1)	O—Ni'—Sr^xi	54.7
Oⁱⁱⁱ—Sr—O^v	61.02 (13)	O^vii—Ni'—Sr^xi	54.7
O^iv—Sr—O^v	178.75 (16)	O^xiii—Ni'—Sr^xi	125.3
Oⁱ—Sr—O	178.75 (16)	O^ix—Ni'—Sr^xi	125.3
Oⁱⁱ—Sr—O	119.996 (1)	O^xiv—Ni'—Sr^xi	54.7
Oⁱⁱⁱ—Sr—O	61.02 (13)	O^xv—Ni'—Sr^xi	125.3
O^iv—Sr—O	119.996 (1)	Sr^xii—Ni'—Sr^xi	70.5
O^v—Sr—O	61.02 (13)	Sr^xvi—Ni'—Sr^xi	109.5
Oⁱ—Sr—O^vi	61.02 (13)	Sr—Ni'—Sr^xi	70.5
Oⁱⁱ—Sr—O^vi	90.007 (2)	Sr^x—Ni'—Sr^xi	109.5
Oⁱⁱⁱ—Sr—O^vi	90.007 (2)	Sr^xv—Ni'—Sr^xi	109.5
O^iv—Sr—O^vi	119.996 (1)	O^xvii—Cr—Oⁱⁱⁱ	180.0
O^v—Sr—O^vi	58.98 (13)	O^xvii—Cr—O^xviii	90.000 (1)
O—Sr—O^vi	119.996 (1)	Oⁱⁱⁱ—Cr—O^xviii	90.0
Oⁱ—Sr—O^vii	119.996 (1)	O^xvii—Cr—O^v	90.0
Oⁱⁱ—Sr—O^vii	90.007 (2)	Oⁱⁱⁱ—Cr—O^v	90.000 (1)
Oⁱⁱⁱ—Sr—O^vii	90.007 (2)	O^xviii—Cr—O^v	180.0
O^iv—Sr—O^vii	61.02 (13)	O^xvii—Cr—O^xix	90.0
O^v—Sr—O^vii	119.996 (1)	Oⁱⁱⁱ—Cr—O^xix	90.0
O—Sr—O^vii	58.98 (13)	O^xviii—Cr—O^xix	90.0
O^vi—Sr—O^vii	178.75 (16)	O^v—Cr—O^xix	90.0
Oⁱ—Sr—O^viii	61.02 (13)	O^xvii—Cr—O	90.0
Oⁱⁱ—Sr—O^viii	119.996 (1)	Oⁱⁱⁱ—Cr—O	90.0
Oⁱⁱⁱ—Sr—O^viii	58.98 (13)	O^xviii—Cr—O	90.0
O^iv—Sr—O^viii	90.007 (2)	O^v—Cr—O	90.0
O^v—Sr—O^viii	90.007 (2)	O^xix—Cr—O	180.0
O—Sr—O^viii	119.996 (1)	O^xvii—Cr—Sr	125.3
O^vi—Sr—O^viii	61.02 (13)	Oⁱⁱⁱ—Cr—Sr	54.7
O^vii—Sr—O^viii	119.996 (1)	O^xviii—Cr—Sr	125.3
Oⁱ—Sr—O^ix	119.996 (1)	O^v—Cr—Sr	54.7
Oⁱⁱ—Sr—O^ix	61.02 (13)	O^xix—Cr—Sr	125.3
Oⁱⁱⁱ—Sr—O^ix	119.996 (1)	O—Cr—Sr	54.7
O^iv—Sr—O^ix	90.007 (2)	O^xvii—Cr—Sr^xix	54.7
O^v—Sr—O^ix	90.007 (2)	Oⁱⁱⁱ—Cr—Sr^xix	125.3
O—Sr—O^ix	58.98 (13)	O^xviii—Cr—Sr^xix	54.7
O^vi—Sr—O^ix	119.996 (1)	O^v—Cr—Sr^xix	125.3
O^vii—Sr—O^ix	58.98 (13)	O^xix—Cr—Sr^xix	54.7
O^viii—Sr—O^ix	178.75 (16)	O—Cr—Sr^xix	125.3
Oⁱ—Sr—O^x	90.007 (2)	Sr—Cr—Sr^xix	180.0
Oⁱⁱ—Sr—O^x	61.02 (13)	O^xvii—Cr—Sr^xi	125.3
Oⁱⁱⁱ—Sr—O^x	119.996 (1)	Oⁱⁱⁱ—Cr—Sr^xi	54.7
O^iv—Sr—O^x	119.996 (1)	O^xviii—Cr—Sr^xi	54.7
O^v—Sr—O^x	58.98 (13)	O^v—Cr—Sr^xi	125.3
O—Sr—O^x	90.007 (2)	O^xix—Cr—Sr^xi	125.264 (1)
O^vi—Sr—O^x	58.98 (13)	O—Cr—Sr^xi	54.7
O^vii—Sr—O^x	119.996 (1)	Sr—Cr—Sr^xi	70.5
O^viii—Sr—O^x	119.996 (1)	Sr^xix—Cr—Sr^xi	109.5
O^ix—Sr—O^x	61.02 (13)	O^xvii—Cr—Sr^xx	125.3
Oⁱ—Sr—O^xi	90.007 (2)	Oⁱⁱⁱ—Cr—Sr^xx	54.7
Oⁱⁱ—Sr—O^xi	119.996 (1)	O^xviii—Cr—Sr^xx	125.264 (1)
Oⁱⁱⁱ—Sr—O^xi	58.98 (13)	O^v—Cr—Sr^xx	54.7
O^iv—Sr—O^xi	61.02 (13)	O^xix—Cr—Sr^xx	54.7
O^v—Sr—O^xi	119.996 (1)	O—Cr—Sr^xx	125.3
O—Sr—O^xi	90.007 (2)	Sr—Cr—Sr^xx	70.5
O^vi—Sr—O^xi	119.996 (1)	Sr^xix—Cr—Sr^xx	109.5
O^vii—Sr—O^xi	61.02 (13)	Sr^xi—Cr—Sr^xx	109.5
O^viii—Sr—O^xi	58.98 (13)	O^xvii—Cr—Sr^xii	54.7
O^ix—Sr—O^xi	119.996 (1)	Oⁱⁱⁱ—Cr—Sr^xii	125.3
O^x—Sr—O^xi	178.75 (16)	O^xviii—Cr—Sr^xii	54.7
Ni'—O—Os	0.0	O^v—Cr—Sr^xii	125.3
Ni'—O—Ni"	180.0	O^xix—Cr—Sr^xii	125.3
Os—O—Ni"	180.0	O—Cr—Sr^xii	54.7
Ni'—O—Os'	180.0	Sr—Cr—Sr^xii	109.5
Os—O—Os'	180.0	Sr^xix—Cr—Sr^xii	70.5
Ni"—O—Os'	0.0	Sr^xi—Cr—Sr^xii	70.5
Ni'—O—Cr	180.0	Sr^xx—Cr—Sr^xii	180.0
Os—O—Cr	180.0	O^xvii—Cr—Sr^xxi	125.3
Ni"—O—Cr	0.0	Oⁱⁱⁱ—Cr—Sr^xxi	54.7
Os'—O—Cr	0.0	O^xviii—Cr—Sr^xxi	54.7
Ni'—O—Sr^xii	90.63 (8)	O^v—Cr—Sr^xxi	125.3
Os—O—Sr^xii	90.63 (8)	O^xix—Cr—Sr^xxi	54.7
Ni"—O—Sr^xii	89.37 (8)	O—Cr—Sr^xxi	125.3
Os'—O—Sr^xii	89.37 (8)	Sr—Cr—Sr^xxi	109.5
Cr—O—Sr^xii	89.37 (8)	Sr^xix—Cr—Sr^xxi	70.5
Ni'—O—Sr	90.63 (8)	Sr^xi—Cr—Sr^xxi	70.5
Os—O—Sr	90.63 (8)	Sr^xx—Cr—Sr^xxi	70.5
Ni"—O—Sr	89.37 (8)	Sr^xii—Cr—Sr^xxi	109.5
Os'—O—Sr	89.37 (8)	O^xvii—Os'—Oⁱⁱⁱ	180.0
Cr—O—Sr	89.37 (8)	O^xvii—Os'—O^xviii	90.000 (1)
Sr^xii—O—Sr	178.75 (16)	Oⁱⁱⁱ—Os'—O^xviii	90.0
Ni'—O—Sr^x	90.63 (8)	O^xvii—Os'—O^v	90.0
Os—O—Sr^x	90.63 (8)	Oⁱⁱⁱ—Os'—O^v	90.000 (1)
Ni"—O—Sr^x	89.37 (8)	O^xviii—Os'—O^v	180.0
Os'—O—Sr^x	89.37 (8)	O^xvii—Os'—O^xix	90.0
Cr—O—Sr^x	89.37 (8)	Oⁱⁱⁱ—Os'—O^xix	90.0
Sr^xii—O—Sr^x	89.993 (2)	O^xviii—Os'—O^xix	90.0
Sr—O—Sr^x	89.993 (2)	O^v—Os'—O^xix	90.0
Ni'—O—Sr^xi	90.63 (8)	O^xvii—Os'—O	90.0
Os—O—Sr^xi	90.63 (8)	Oⁱⁱⁱ—Os'—O	90.0
Ni"—O—Sr^xi	89.37 (8)	O^xviii—Os'—O	90.0
Os'—O—Sr^xi	89.37 (8)	O^v—Os'—O	90.0
Cr—O—Sr^xi	89.37 (8)	O^xix—Os'—O	180.0
Sr^xii—O—Sr^xi	89.993 (2)	O^xvii—Os'—Sr	125.3
Sr—O—Sr^xi	89.993 (2)	Oⁱⁱⁱ—Os'—Sr	54.7
Sr^x—O—Sr^xi	178.75 (16)	O^xviii—Os'—Sr	125.3
O—Os—O^vii	90.0	O^v—Os'—Sr	54.7
O—Os—O^xiii	90.0	O^xix—Os'—Sr	125.3
O^vii—Os—O^xiii	180.0	O—Os'—Sr	54.7
O—Os—O^ix	90.0	O^xvii—Os'—Sr^xix	54.7
O^vii—Os—O^ix	90.0	Oⁱⁱⁱ—Os'—Sr^xix	125.3
O^xiii—Os—O^ix	90.0	O^xviii—Os'—Sr^xix	54.7
O—Os—O^xiv	90.0	O^v—Os'—Sr^xix	125.3
O^vii—Os—O^xiv	90.0	O^xix—Os'—Sr^xix	54.7
O^xiii—Os—O^xiv	90.0	O—Os'—Sr^xix	125.3
O^ix—Os—O^xiv	180.0	Sr—Os'—Sr^xix	180.0
O—Os—O^xv	180.0	O^xvii—Os'—Sr^xi	125.3
O^vii—Os—O^xv	90.0	Oⁱⁱⁱ—Os'—Sr^xi	54.7
O^xiii—Os—O^xv	90.0	O^xviii—Os'—Sr^xi	54.7
O^ix—Os—O^xv	90.0	O^v—Os'—Sr^xi	125.3
O^xiv—Os—O^xv	90.0	O^xix—Os'—Sr^xi	125.264 (1)
O—Os—Sr^xii	54.7	O—Os'—Sr^xi	54.7
O^vii—Os—Sr^xii	125.3	Sr—Os'—Sr^xi	70.5
O^xiii—Os—Sr^xii	54.7	Sr^xix—Os'—Sr^xi	109.5
O^ix—Os—Sr^xii	125.3	O^xvii—Os'—Sr^xx	125.3
O^xiv—Os—Sr^xii	54.7	Oⁱⁱⁱ—Os'—Sr^xx	54.7
O^xv—Os—Sr^xii	125.3	O^xviii—Os'—Sr^xx	125.264 (1)
O—Os—Sr^xvi	125.3	O^v—Os'—Sr^xx	54.7
O^vii—Os—Sr^xvi	54.7	O^xix—Os'—Sr^xx	54.7
O^xiii—Os—Sr^xvi	125.3	O—Os'—Sr^xx	125.3
O^ix—Os—Sr^xvi	54.7	Sr—Os'—Sr^xx	70.5
O^xiv—Os—Sr^xvi	125.3	Sr^xix—Os'—Sr^xx	109.5
O^xv—Os—Sr^xvi	54.7	Sr^xi—Os'—Sr^xx	109.5
Sr^xii—Os—Sr^xvi	180.0	O^xvii—Os'—Sr^xii	54.7
O—Os—Sr	54.7	Oⁱⁱⁱ—Os'—Sr^xii	125.3
O^vii—Os—Sr	54.7	O^xviii—Os'—Sr^xii	54.7
O^xiii—Os—Sr	125.3	O^v—Os'—Sr^xii	125.3
O^ix—Os—Sr	54.7	O^xix—Os'—Sr^xii	125.3
O^xiv—Os—Sr	125.3	O—Os'—Sr^xii	54.7
O^xv—Os—Sr	125.3	Sr—Os'—Sr^xii	109.5
Sr^xii—Os—Sr	109.5	Sr^xix—Os'—Sr^xii	70.5
Sr^xvi—Os—Sr	70.5	Sr^xi—Os'—Sr^xii	70.5
O—Os—Sr^x	54.7	Sr^xx—Os'—Sr^xii	180.0
O^vii—Os—Sr^x	125.3	O^xvii—Os'—Sr^xxi	125.3
O^xiii—Os—Sr^x	54.7	Oⁱⁱⁱ—Os'—Sr^xxi	54.7
O^ix—Os—Sr^x	54.7	O^xviii—Os'—Sr^xxi	54.7
O^xiv—Os—Sr^x	125.3	O^v—Os'—Sr^xxi	125.3
O^xv—Os—Sr^x	125.3	O^xix—Os'—Sr^xxi	54.7
Sr^xii—Os—Sr^x	70.5	O—Os'—Sr^xxi	125.3
Sr^xvi—Os—Sr^x	109.5	Sr—Os'—Sr^xxi	109.5
Sr—Os—Sr^x	70.5	Sr^xix—Os'—Sr^xxi	70.5
O—Os—Sr^xv	125.3	Sr^xi—Os'—Sr^xxi	70.5
O^vii—Os—Sr^xv	125.3	Sr^xx—Os'—Sr^xxi	70.5
O^xiii—Os—Sr^xv	54.7	Sr^xii—Os'—Sr^xxi	109.5
O^ix—Os—Sr^xv	125.3	O^xvii—Ni"—Oⁱⁱⁱ	180.0
O^xiv—Os—Sr^xv	54.7	O^xvii—Ni"—O^xviii	90.000 (1)
O^xv—Os—Sr^xv	54.7	Oⁱⁱⁱ—Ni"—O^xviii	90.0
Sr^xii—Os—Sr^xv	70.5	O^xvii—Ni"—O^v	90.0
Sr^xvi—Os—Sr^xv	109.5	Oⁱⁱⁱ—Ni"—O^v	90.000 (1)
Sr—Os—Sr^xv	180.0	O^xviii—Ni"—O^v	180.0
Sr^x—Os—Sr^xv	109.5	O^xvii—Ni"—O^xix	90.0
O—Os—Sr^xi	54.7	Oⁱⁱⁱ—Ni"—O^xix	90.0
O^vii—Os—Sr^xi	54.7	O^xviii—Ni"—O^xix	90.0
O^xiii—Os—Sr^xi	125.3	O^v—Ni"—O^xix	90.0
O^ix—Os—Sr^xi	125.3	O^xvii—Ni"—O	90.0
O^xiv—Os—Sr^xi	54.7	Oⁱⁱⁱ—Ni"—O	90.0
O^xv—Os—Sr^xi	125.3	O^xviii—Ni"—O	90.0
Sr^xii—Os—Sr^xi	70.5	O^v—Ni"—O	90.0
Sr^xvi—Os—Sr^xi	109.5	O^xix—Ni"—O	180.0
Sr—Os—Sr^xi	70.5	O^xvii—Ni"—Sr	125.3
Sr^x—Os—Sr^xi	109.5	Oⁱⁱⁱ—Ni"—Sr	54.7
Sr^xv—Os—Sr^xi	109.5	O^xviii—Ni"—Sr	125.3
O—Ni'—O^vii	90.0	O^v—Ni"—Sr	54.7
O—Ni'—O^xiii	90.0	O^xix—Ni"—Sr	125.3
O^vii—Ni'—O^xiii	180.0	O—Ni"—Sr	54.7
O—Ni'—O^ix	90.0	O^xvii—Ni"—Sr^xix	54.7
O^vii—Ni'—O^ix	90.0	Oⁱⁱⁱ—Ni"—Sr^xix	125.3
O^xiii—Ni'—O^ix	90.0	O^xviii—Ni"—Sr^xix	54.7
O—Ni'—O^xiv	90.0	O^v—Ni"—Sr^xix	125.3
O^vii—Ni'—O^xiv	90.0	O^xix—Ni"—Sr^xix	54.7
O^xiii—Ni'—O^xiv	90.0	O—Ni"—Sr^xix	125.3
O^ix—Ni'—O^xiv	180.0	Sr—Ni"—Sr^xix	180.0
O—Ni'—O^xv	180.0	O^xvii—Ni"—Sr^xi	125.3
O^vii—Ni'—O^xv	90.0	Oⁱⁱⁱ—Ni"—Sr^xi	54.7
O^xiii—Ni'—O^xv	90.0	O^xviii—Ni"—Sr^xi	54.7
O^ix—Ni'—O^xv	90.0	O^v—Ni"—Sr^xi	125.3
O^xiv—Ni'—O^xv	90.0	O^xix—Ni"—Sr^xi	125.264 (1)
O—Ni'—Sr^xii	54.7	O—Ni"—Sr^xi	54.7
O^vii—Ni'—Sr^xii	125.3	Sr—Ni"—Sr^xi	70.5
O^xiii—Ni'—Sr^xii	54.7	Sr^xix—Ni"—Sr^xi	109.5
O^ix—Ni'—Sr^xii	125.3	O^xvii—Ni"—Sr^xx	125.3
O^xiv—Ni'—Sr^xii	54.7	Oⁱⁱⁱ—Ni"—Sr^xx	54.7
O^xv—Ni'—Sr^xii	125.3	O^xviii—Ni"—Sr^xx	125.264 (1)
O—Ni'—Sr^xvi	125.3	O^v—Ni"—Sr^xx	54.7
O^vii—Ni'—Sr^xvi	54.7	O^xix—Ni"—Sr^xx	54.7
O^xiii—Ni'—Sr^xvi	125.3	O—Ni"—Sr^xx	125.3
O^ix—Ni'—Sr^xvi	54.7	Sr—Ni"—Sr^xx	70.5
O^xiv—Ni'—Sr^xvi	125.3	Sr^xix—Ni"—Sr^xx	109.5
O^xv—Ni'—Sr^xvi	54.7	Sr^xi—Ni"—Sr^xx	109.5
Sr^xii—Ni'—Sr^xvi	180.0	O^xvii—Ni"—Sr^xii	54.7
O—Ni'—Sr	54.7	Oⁱⁱⁱ—Ni"—Sr^xii	125.3
O^vii—Ni'—Sr	54.7	O^xviii—Ni"—Sr^xii	54.7
O^xiii—Ni'—Sr	125.3	O^v—Ni"—Sr^xii	125.3
O^ix—Ni'—Sr	54.7	O^xix—Ni"—Sr^xii	125.3
O^xiv—Ni'—Sr	125.3	O—Ni"—Sr^xii	54.7
O^xv—Ni'—Sr	125.3	Sr—Ni"—Sr^xii	109.5
Sr^xii—Ni'—Sr	109.5	Sr^xix—Ni"—Sr^xii	70.5
Sr^xvi—Ni'—Sr	70.5	Sr^xi—Ni"—Sr^xii	70.5
O—Ni'—Sr^x	54.7	Sr^xx—Ni"—Sr^xii	180.0
O^vii—Ni'—Sr^x	125.3	O^xvii—Ni"—Sr^xxi	125.3
O^xiii—Ni'—Sr^x	54.7	Oⁱⁱⁱ—Ni"—Sr^xxi	54.7
O^ix—Ni'—Sr^x	54.7	O^xviii—Ni"—Sr^xxi	54.7
O^xiv—Ni'—Sr^x	125.3	O^v—Ni"—Sr^xxi	125.3
O^xv—Ni'—Sr^x	125.3	O^xix—Ni"—Sr^xxi	54.7
Sr^xii—Ni'—Sr^x	70.5	O—Ni"—Sr^xxi	125.3
Sr^xvi—Ni'—Sr^x	109.5	Sr—Ni"—Sr^xxi	109.5
Sr—Ni'—Sr^x	70.5	Sr^xix—Ni"—Sr^xxi	70.5
O—Ni'—Sr^xv	125.3	Sr^xi—Ni"—Sr^xxi	70.5
O^vii—Ni'—Sr^xv	125.3	Sr^xx—Ni"—Sr^xxi	70.5
O^xiii—Ni'—Sr^xv	54.7	Sr^xii—Ni"—Sr^xxi	109.5

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

Typical half-metallic and ferrimagnetic double perovskites top

Compound	Sr₂FeMoO₆	Sr₂CrReO₆	Sr₂CrMoO₆	Sr₂FeReO₆	Sr₂CrWO₆	Sr₂CrOsO₆
T_C (K)	420	635	450	400	390	725 / 660
Reference	Kobayashi et al. (1998)	De Teresa et al. (2005) and Kato et al. (2002)	Moritomo et al. (2000)	Kobayashi et al. (1999)	Philipp et al. (2003)	Krockenberger et al. (2007) and Morrow et al. (2016)

Funding information

Funding for this research was provided by: KAKENHI 19H05819 and 22H04601.

References

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