Tilting structures in inverse perovskites, M3TtO (M = Ca, Sr, Ba, Eu; Tt = Si, Ge, Sn, Pb)

Nuss, J.; Mühle, C.; Hayama, K.; Abdolazimi, V.; Takagi, H.

doi:10.1107/S2052520615006150

Tilting structures in inverse perovskites, M₃TtO (M = Ca, Sr, Ba, Eu; Tt = Si, Ge, Sn, Pb)

J. Nuss, C. Mühle, K. Hayama, V. Abdolazimi and H. Takagi

Single-crystal X-ray diffraction experiments were performed for a series of inverse perovskites, M₃TtO (M = Ca, Sr, Ba, Eu; Tt = tetrel element: Si, Ge, Sn, Pb) in the temperature range 500–50 K. For Tt = Sn, Pb, they crystallize as an `ideal' perovskite-type structure ( $Pm\bar 3m$ , cP5); however, all of them show distinct anisotropies of the displacement ellipsoids of the M atoms at room temperature. This behavior vanishes on cooling for M = Ca, Sr, Eu, and the structures can be regarded as `ideal' cubic perovskites at 50 K. The anisotropies of the displacement ellipsoids are much more enhanced in the case of the Ba compounds. Finally, their structures undergo a phase transition at ∼ 150 K. They change from cubic to orthorhombic (Ibmm, oI20) upon cooling, with slightly tilted OBa₆ octahedra, and bonding angles O—Ba—O ≃ 174° (100 K). For the larger Ba²⁺ cations, the structural changes are in agreement with smaller tolerance factors (t) as defined by Goldschmidt. Similar structural behavior is observed for Ca₃TtO. Smaller Tt⁴⁻ anions (Si, Ge) introduce reduced tolerance factors. Both compounds Ca₃SiO and Ca₃GeO with cubic structures at 500 K, change into orthorhombic (Ibmm) at room temperature. Whereby, Ca₃SiO is the only representative within the M₃TtO family where three polymorphs can be found within the temperature range 500–50 K: $Pm\bar 3m$ –Ibmm–Pbnm. They show tiny differences in the tilting of the OCa₆ octahedra, expressed by O—Ca—O bond angles of 180° (500 K), ∼ 174° (295 K) and 170° (100 K). For larger M (Sr, Eu, Ba), together with smaller Tt (Si, Ge) atoms, pronounced tilting of the OM₆ octahedra, and bonding angles of O—M—O ≃ 160° (295 K) are observed. They crystallize in the anti-GdFeO₃ type of structure (Pbnm, oP20), and no phase transitions occur between 500 and 50 K. The observed phase transitions are all accompanied by multiple twinning, in terms of pseudo-merohedry or reticular pseudo-merohedry.

Keywords: inverse perovskites; tetrelide oxides; phase transitions; multiple twinning; reticular merohedry; pseudo-symmetry.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615006150/dk5032sup1.cif Contains datablocks Ca3SnO_295K, Sr3SnO_295K, Eu3SnO_295K, Ba3SnO_295K, Ca3PbO_295K, Sr3PbO_295K, Eu3PbO_295K, Ba3PbO_295K, Eu3SiO_100K, Ca3SiO_100K, Ca3SiO_500K, Ca3GeO_500K, Ba3PbO_100K, publication_text, Ba3SnO_100K, Eu3GeO_100K, Ca3SiO_295K, Ca3GeO_100K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Ca3SnO_295Ksup2.hkl Contains datablock Ca3SnO_295K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Sr3SnO_295Ksup3.hkl Contains datablock Sr3SnO_295K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Eu3SnO_295Ksup4.hkl Contains datablock Eu3SnO_295K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Ba3SnO_295Ksup5.hkl Contains datablock Ba3SnO_295K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Ca3PbO_295Ksup6.hkl Contains datablock Ca3PbO_295K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Sr3PbO_295Ksup7.hkl Contains datablock Sr3PbO_295K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Eu3PbO_295Ksup8.hkl Contains datablock Eu3PbO_295K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Ba3PbO_295Ksup9.hkl Contains datablock Ba3PbO_295K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Eu3SiO_100Ksup10.hkl Contains datablock Eu3SiO_100K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Ca3SiO_100Ksup11.hkl Contains datablock Ca3SiO_100K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Ca3SiO_500Ksup12.hkl Contains datablock Ca3SiO_500K
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615006150/dk5032Ca3GeO_500Ksup13.hkl Contains datablock Ca3GeO_500K

CCDC references: 1056257; 1062668; 1062669; 1062670; 1062671; 1062672; 1062673; 1062674; 1062675; 1062676; 1062677; 1062678; 1062679; 1062680; 1062681; 1062682; 1062683

Computing details top

For all compounds, data collection: Bruker Suite (Bruker AXS, 2013); cell refinement: Bruker Suite (Bruker AXS, 2013); data reduction: Bruker Suite (Bruker AXS, 2013). Program(s) used to solve structure: SHELXL (Sheldrick, 2008) for Ca3SnO_295K, Sr3SnO_295K, Eu3SnO_295K, Ba3SnO_295K, Ca3PbO_295K, Sr3PbO_295K, Eu3PbO_295K, Ba3PbO_295K, Eu3SiO_100K, Ca3SiO_100K, Ca3SiO_500K, Ca3GeO_500K. Program(s) used to refine structure: SHELXL (Sheldrick, 2008) for Ca3SnO_295K, Sr3SnO_295K, Eu3SnO_295K, Ba3SnO_295K, Ca3PbO_295K, Sr3PbO_295K, Eu3PbO_295K, Ba3PbO_295K, Eu3SiO_100K, Ca3SiO_100K, Ca3SiO_500K, Ca3GeO_500K; JANA2006 (Petricek, 2006) for Ba3PbO_100K, Ba3SnO_100K, Eu3GeO_100K, Ca3SiO_295K, Ca3GeO_100K.

(Ca3SnO_295K) top

Crystal data top

Cs₃SnO	Mo Kα radiation, λ = 0.71073 Å
M_r = 254.93	Cell parameters from 2160 reflections
Cubic, Pm3m	θ = 4.2–37.1°
a = 4.827 (3) Å	µ = 8.91 mm⁻¹
V = 112.44 (18) Å³	T = 295 K
Z = 1	Block, dark grey metallic
F(000) = 118	0.12 × 0.10 × 0.06 mm
D_x = 3.765 Mg m⁻³

Data collection top

SMART APEX II, Bruker AXS diffractometer	85 reflections with I > 2σ(I)
ωscan	R_int = 0.026
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 36.7°, θ_min = 4.2°
T_min = 0.175, T_max = 0.275	h = −8→8
2145 measured reflections	k = −8→8
85 independent reflections	l = −8→8

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.008	w = 1/[σ²(F_o²) + (0.0142P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.022	(Δ/σ)_max < 0.001
S = 1.38	Δρ_max = 0.39 e Å⁻³
85 reflections	Δρ_min = −0.38 e Å⁻³
6 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.225 (13)

Special details top

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.

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

	x	y	z	U_iso*/U_eq
Sn	0.5000	0.5000	0.5000	0.00955 (10)
Ca	0.5000	0.0000	0.0000	0.01161 (14)
O	0.0000	0.0000	0.0000	0.0096 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sn	0.00955 (10)	0.00955 (10)	0.00955 (10)	0.000	0.000	0.000
Ca	0.00872 (16)	0.01306 (15)	0.01306 (15)	0.000	0.000	0.000
O	0.0096 (4)	0.0096 (4)	0.0096 (4)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Sn—Caⁱ	3.4129 (18)	Ca—Sn^xiii	3.4129 (18)
Sn—Ca	3.4129 (18)	Ca—Ca^x	3.4129 (18)
Sn—Caⁱⁱ	3.4129 (18)	Ca—Ca^xiv	3.4129 (18)
Sn—Caⁱⁱⁱ	3.4129 (18)	Ca—Ca^xv	3.4129 (18)
Sn—Ca^iv	3.4129 (18)	Ca—Ca^viii	3.4129 (18)
Sn—Ca^v	3.4129 (18)	Ca—Sn^xvi	3.4129 (18)
Sn—Ca^vi	3.4129 (18)	Ca—Ca^v	3.4129 (18)
Sn—Ca^vii	3.4129 (18)	Ca—Ca^xvii	3.4129 (18)
Sn—Ca^viii	3.4129 (18)	Ca—Ca^xviii	3.4129 (18)
Sn—Ca^ix	3.4129 (18)	O—Caⁱⁱ	2.4133 (13)
Sn—Ca^x	3.4129 (18)	O—Ca^xix	2.4133 (13)
Sn—Ca^xi	3.4129 (18)	O—Ca^xv	2.4133 (13)
Ca—O^xii	2.4133 (13)	O—Ca^v	2.4133 (13)
Ca—O	2.4133 (13)	O—Ca^xiv	2.4133 (13)

Caⁱ—Sn—Ca	120.0	Sn—Ca—Ca^x	60.0
Caⁱ—Sn—Caⁱⁱ	180.0	Sn^xiii—Ca—Ca^x	120.0
Ca—Sn—Caⁱⁱ	60.0	O^xii—Ca—Ca^xiv	135.0
Caⁱ—Sn—Caⁱⁱⁱ	60.0	O—Ca—Ca^xiv	45.0
Ca—Sn—Caⁱⁱⁱ	120.0	Sn—Ca—Ca^xiv	120.0
Caⁱⁱ—Sn—Caⁱⁱⁱ	120.0	Sn^xiii—Ca—Ca^xiv	60.0
Caⁱ—Sn—Ca^iv	60.0	Ca^x—Ca—Ca^xiv	180.0
Ca—Sn—Ca^iv	180.0	O^xii—Ca—Ca^xv	135.0
Caⁱⁱ—Sn—Ca^iv	120.0	O—Ca—Ca^xv	45.0
Caⁱⁱⁱ—Sn—Ca^iv	60.0	Sn—Ca—Ca^xv	120.0
Caⁱ—Sn—Ca^v	120.0	Sn^xiii—Ca—Ca^xv	60.0
Ca—Sn—Ca^v	60.0	Ca^x—Ca—Ca^xv	120.0
Caⁱⁱ—Sn—Ca^v	60.0	Ca^xiv—Ca—Ca^xv	60.0
Caⁱⁱⁱ—Sn—Ca^v	180.0	O^xii—Ca—Ca^viii	45.0
Ca^iv—Sn—Ca^v	120.0	O—Ca—Ca^viii	135.0
Caⁱ—Sn—Ca^vi	60.0	Sn—Ca—Ca^viii	60.0
Ca—Sn—Ca^vi	90.0	Sn^xiii—Ca—Ca^viii	120.0
Caⁱⁱ—Sn—Ca^vi	120.0	Ca^x—Ca—Ca^viii	60.0
Caⁱⁱⁱ—Sn—Ca^vi	120.0	Ca^xiv—Ca—Ca^viii	120.0
Ca^iv—Sn—Ca^vi	90.0	Ca^xv—Ca—Ca^viii	180.0
Ca^v—Sn—Ca^vi	60.0	O^xii—Ca—Sn^xvi	90.0
Caⁱ—Sn—Ca^vii	120.0	O—Ca—Sn^xvi	90.0
Ca—Sn—Ca^vii	120.0	Sn—Ca—Sn^xvi	90.0
Caⁱⁱ—Sn—Ca^vii	60.0	Sn^xiii—Ca—Sn^xvi	90.0
Caⁱⁱⁱ—Sn—Ca^vii	90.0	Ca^x—Ca—Sn^xvi	120.0
Ca^iv—Sn—Ca^vii	60.0	Ca^xiv—Ca—Sn^xvi	60.0
Ca^v—Sn—Ca^vii	90.0	Ca^xv—Ca—Sn^xvi	120.0
Ca^vi—Sn—Ca^vii	120.0	Ca^viii—Ca—Sn^xvi	60.0
Caⁱ—Sn—Ca^viii	60.0	O^xii—Ca—Ca^v	135.0
Ca—Sn—Ca^viii	60.0	O—Ca—Ca^v	45.0
Caⁱⁱ—Sn—Ca^viii	120.0	Sn—Ca—Ca^v	60.0
Caⁱⁱⁱ—Sn—Ca^viii	90.0	Sn^xiii—Ca—Ca^v	120.0
Ca^iv—Sn—Ca^viii	120.0	Ca^x—Ca—Ca^v	120.0
Ca^v—Sn—Ca^viii	90.0	Ca^xiv—Ca—Ca^v	60.0
Ca^vi—Sn—Ca^viii	60.0	Ca^xv—Ca—Ca^v	90.0
Ca^vii—Sn—Ca^viii	180.0	Ca^viii—Ca—Ca^v	90.0
Caⁱ—Sn—Ca^ix	120.0	Sn^xvi—Ca—Ca^v	60.0
Ca—Sn—Ca^ix	90.0	O^xii—Ca—Ca^xvii	45.0
Caⁱⁱ—Sn—Ca^ix	60.0	O—Ca—Ca^xvii	135.0
Caⁱⁱⁱ—Sn—Ca^ix	60.0	Sn—Ca—Ca^xvii	120.0
Ca^iv—Sn—Ca^ix	90.0	Sn^xiii—Ca—Ca^xvii	60.0
Ca^v—Sn—Ca^ix	120.0	Ca^x—Ca—Ca^xvii	60.0
Ca^vi—Sn—Ca^ix	180.0	Ca^xiv—Ca—Ca^xvii	120.0
Ca^vii—Sn—Ca^ix	60.0	Ca^xv—Ca—Ca^xvii	90.0
Ca^viii—Sn—Ca^ix	120.0	Ca^viii—Ca—Ca^xvii	90.0
Caⁱ—Sn—Ca^x	90.0	Sn^xvi—Ca—Ca^xvii	120.0
Ca—Sn—Ca^x	60.0	Ca^v—Ca—Ca^xvii	180.0
Caⁱⁱ—Sn—Ca^x	90.0	O^xii—Ca—Ca^xviii	45.0
Caⁱⁱⁱ—Sn—Ca^x	60.0	O—Ca—Ca^xviii	135.0
Ca^iv—Sn—Ca^x	120.0	Sn—Ca—Ca^xviii	120.0
Ca^v—Sn—Ca^x	120.0	Sn^xiii—Ca—Ca^xviii	60.0
Ca^vi—Sn—Ca^x	120.0	Ca^x—Ca—Ca^xviii	90.0
Ca^vii—Sn—Ca^x	120.0	Ca^xiv—Ca—Ca^xviii	90.0
Ca^viii—Sn—Ca^x	60.0	Ca^xv—Ca—Ca^xviii	120.0
Ca^ix—Sn—Ca^x	60.0	Ca^viii—Ca—Ca^xviii	60.0
Caⁱ—Sn—Ca^xi	90.0	Sn^xvi—Ca—Ca^xviii	60.0
Ca—Sn—Ca^xi	120.0	Ca^v—Ca—Ca^xviii	120.0
Caⁱⁱ—Sn—Ca^xi	90.0	Ca^xvii—Ca—Ca^xviii	60.0
Caⁱⁱⁱ—Sn—Ca^xi	120.0	Caⁱⁱ—O—Ca	90.0
Ca^iv—Sn—Ca^xi	60.0	Caⁱⁱ—O—Ca^xix	90.0
Ca^v—Sn—Ca^xi	60.0	Ca—O—Ca^xix	180.0
Ca^vi—Sn—Ca^xi	60.0	Caⁱⁱ—O—Ca^xv	90.0
Ca^vii—Sn—Ca^xi	60.0	Ca—O—Ca^xv	90.0
Ca^viii—Sn—Ca^xi	120.0	Ca^xix—O—Ca^xv	90.0
Ca^ix—Sn—Ca^xi	120.0	Caⁱⁱ—O—Ca^v	90.0
Ca^x—Sn—Ca^xi	180.0	Ca—O—Ca^v	90.0
O^xii—Ca—O	180.0	Ca^xix—O—Ca^v	90.0
O^xii—Ca—Sn	90.0	Ca^xv—O—Ca^v	180.0
O—Ca—Sn	90.0	Caⁱⁱ—O—Ca^xiv	180.0
O^xii—Ca—Sn^xiii	90.0	Ca—O—Ca^xiv	90.0
O—Ca—Sn^xiii	90.0	Ca^xix—O—Ca^xiv	90.0
Sn—Ca—Sn^xiii	180.0	Ca^xv—O—Ca^xiv	90.0
O^xii—Ca—Ca^x	45.0	Ca^v—O—Ca^xiv	90.0
O—Ca—Ca^x	135.0

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

(Sr3SnO_295K) top

Crystal data top

Sr₃SnO	Mo Kα radiation, λ = 0.71073 Å
M_r = 397.55	Cell parameters from 899 reflections
Cubic, Pm3m	θ = 4.0–37.1°
a = 5.1394 (18) Å	µ = 33.70 mm⁻¹
V = 135.75 (14) Å³	T = 295 K
Z = 1	Block, dark grey metallic
F(000) = 172	0.10 × 0.07 × 0.03 mm
D_x = 4.863 Mg m⁻³

Data collection top

SMART APEX II, Bruker AXS diffractometer	98 reflections with I > 2σ(I)
ωscan	R_int = 0.035
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 36.8°, θ_min = 4.0°
T_min = 0.074, T_max = 0.167	h = −8→8
2627 measured reflections	k = −8→8
99 independent reflections	l = −8→8

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.010	w = 1/[σ²(F_o²) + (0.0122P)² + 0.0362P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.035	(Δ/σ)_max < 0.001
S = 1.36	Δρ_max = 0.50 e Å⁻³
99 reflections	Δρ_min = −0.43 e Å⁻³
6 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.104 (6)

Special details top

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

	x	y	z	U_iso*/U_eq
Sn	0.5000	0.5000	0.5000	0.01120 (16)
Sr	0.5000	0.0000	0.0000	0.01386 (14)
O	0.0000	0.0000	0.0000	0.0117 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Sn	0.01120 (16)	0.01120 (16)	0.01120 (16)	0.000	0.000	0.000
Sr	0.00905 (17)	0.01626 (15)	0.01626 (15)	0.000	0.000	0.000
O	0.0117 (7)	0.0117 (7)	0.0117 (7)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Sn—Srⁱ	3.6341 (13)	Sr—Sn^xiii	3.6341 (13)
Sn—Sr	3.6341 (13)	Sr—Sr^x	3.6341 (13)
Sn—Srⁱⁱ	3.6341 (13)	Sr—Sr^xiv	3.6341 (13)
Sn—Srⁱⁱⁱ	3.6341 (13)	Sr—Sr^xv	3.6341 (13)
Sn—Sr^iv	3.6341 (13)	Sr—Sr^viii	3.6341 (13)
Sn—Sr^v	3.6341 (13)	Sr—Sn^xvi	3.6341 (13)
Sn—Sr^vi	3.6341 (13)	Sr—Sr^v	3.6341 (13)
Sn—Sr^vii	3.6341 (13)	Sr—Sr^xvii	3.6341 (13)
Sn—Sr^viii	3.6341 (13)	Sr—Sr^xviii	3.6341 (13)
Sn—Sr^ix	3.6341 (13)	O—Srⁱⁱ	2.5697 (9)
Sn—Sr^x	3.6341 (13)	O—Sr^xix	2.5697 (9)
Sn—Sr^xi	3.6341 (13)	O—Sr^xv	2.5697 (9)
Sr—O^xii	2.5697 (9)	O—Sr^v	2.5697 (9)
Sr—O	2.5697 (9)	O—Sr^xiv	2.5697 (9)

Srⁱ—Sn—Sr	120.0	Sn—Sr—Sr^x	60.0
Srⁱ—Sn—Srⁱⁱ	180.0	Sn^xiii—Sr—Sr^x	120.0
Sr—Sn—Srⁱⁱ	60.0	O^xii—Sr—Sr^xiv	135.0
Srⁱ—Sn—Srⁱⁱⁱ	60.0	O—Sr—Sr^xiv	45.0
Sr—Sn—Srⁱⁱⁱ	120.0	Sn—Sr—Sr^xiv	120.0
Srⁱⁱ—Sn—Srⁱⁱⁱ	120.0	Sn^xiii—Sr—Sr^xiv	60.0
Srⁱ—Sn—Sr^iv	60.0	Sr^x—Sr—Sr^xiv	180.0
Sr—Sn—Sr^iv	180.0	O^xii—Sr—Sr^xv	135.0
Srⁱⁱ—Sn—Sr^iv	120.0	O—Sr—Sr^xv	45.0
Srⁱⁱⁱ—Sn—Sr^iv	60.0	Sn—Sr—Sr^xv	120.0
Srⁱ—Sn—Sr^v	120.0	Sn^xiii—Sr—Sr^xv	60.0
Sr—Sn—Sr^v	60.0	Sr^x—Sr—Sr^xv	120.0
Srⁱⁱ—Sn—Sr^v	60.0	Sr^xiv—Sr—Sr^xv	60.0
Srⁱⁱⁱ—Sn—Sr^v	180.0	O^xii—Sr—Sr^viii	45.0
Sr^iv—Sn—Sr^v	120.0	O—Sr—Sr^viii	135.0
Srⁱ—Sn—Sr^vi	60.0	Sn—Sr—Sr^viii	60.0
Sr—Sn—Sr^vi	90.0	Sn^xiii—Sr—Sr^viii	120.0
Srⁱⁱ—Sn—Sr^vi	120.0	Sr^x—Sr—Sr^viii	60.0
Srⁱⁱⁱ—Sn—Sr^vi	120.0	Sr^xiv—Sr—Sr^viii	120.0
Sr^iv—Sn—Sr^vi	90.0	Sr^xv—Sr—Sr^viii	180.0
Sr^v—Sn—Sr^vi	60.0	O^xii—Sr—Sn^xvi	90.0
Srⁱ—Sn—Sr^vii	120.0	O—Sr—Sn^xvi	90.0
Sr—Sn—Sr^vii	120.0	Sn—Sr—Sn^xvi	90.0
Srⁱⁱ—Sn—Sr^vii	60.0	Sn^xiii—Sr—Sn^xvi	90.0
Srⁱⁱⁱ—Sn—Sr^vii	90.0	Sr^x—Sr—Sn^xvi	120.0
Sr^iv—Sn—Sr^vii	60.0	Sr^xiv—Sr—Sn^xvi	60.0
Sr^v—Sn—Sr^vii	90.0	Sr^xv—Sr—Sn^xvi	120.0
Sr^vi—Sn—Sr^vii	120.0	Sr^viii—Sr—Sn^xvi	60.0
Srⁱ—Sn—Sr^viii	60.0	O^xii—Sr—Sr^v	135.0
Sr—Sn—Sr^viii	60.0	O—Sr—Sr^v	45.0
Srⁱⁱ—Sn—Sr^viii	120.0	Sn—Sr—Sr^v	60.0
Srⁱⁱⁱ—Sn—Sr^viii	90.0	Sn^xiii—Sr—Sr^v	120.0
Sr^iv—Sn—Sr^viii	120.0	Sr^x—Sr—Sr^v	120.0
Sr^v—Sn—Sr^viii	90.0	Sr^xiv—Sr—Sr^v	60.0
Sr^vi—Sn—Sr^viii	60.0	Sr^xv—Sr—Sr^v	90.0
Sr^vii—Sn—Sr^viii	180.0	Sr^viii—Sr—Sr^v	90.0
Srⁱ—Sn—Sr^ix	120.0	Sn^xvi—Sr—Sr^v	60.0
Sr—Sn—Sr^ix	90.0	O^xii—Sr—Sr^xvii	45.0
Srⁱⁱ—Sn—Sr^ix	60.0	O—Sr—Sr^xvii	135.0
Srⁱⁱⁱ—Sn—Sr^ix	60.0	Sn—Sr—Sr^xvii	120.0
Sr^iv—Sn—Sr^ix	90.0	Sn^xiii—Sr—Sr^xvii	60.0
Sr^v—Sn—Sr^ix	120.0	Sr^x—Sr—Sr^xvii	60.0
Sr^vi—Sn—Sr^ix	180.0	Sr^xiv—Sr—Sr^xvii	120.0
Sr^vii—Sn—Sr^ix	60.0	Sr^xv—Sr—Sr^xvii	90.0
Sr^viii—Sn—Sr^ix	120.0	Sr^viii—Sr—Sr^xvii	90.0
Srⁱ—Sn—Sr^x	90.0	Sn^xvi—Sr—Sr^xvii	120.0
Sr—Sn—Sr^x	60.0	Sr^v—Sr—Sr^xvii	180.0
Srⁱⁱ—Sn—Sr^x	90.0	O^xii—Sr—Sr^xviii	45.0
Srⁱⁱⁱ—Sn—Sr^x	60.0	O—Sr—Sr^xviii	135.0
Sr^iv—Sn—Sr^x	120.0	Sn—Sr—Sr^xviii	120.0
Sr^v—Sn—Sr^x	120.0	Sn^xiii—Sr—Sr^xviii	60.0
Sr^vi—Sn—Sr^x	120.0	Sr^x—Sr—Sr^xviii	90.0
Sr^vii—Sn—Sr^x	120.0	Sr^xiv—Sr—Sr^xviii	90.0
Sr^viii—Sn—Sr^x	60.0	Sr^xv—Sr—Sr^xviii	120.0
Sr^ix—Sn—Sr^x	60.0	Sr^viii—Sr—Sr^xviii	60.0
Srⁱ—Sn—Sr^xi	90.0	Sn^xvi—Sr—Sr^xviii	60.0
Sr—Sn—Sr^xi	120.0	Sr^v—Sr—Sr^xviii	120.0
Srⁱⁱ—Sn—Sr^xi	90.0	Sr^xvii—Sr—Sr^xviii	60.0
Srⁱⁱⁱ—Sn—Sr^xi	120.0	Srⁱⁱ—O—Sr	90.0
Sr^iv—Sn—Sr^xi	60.0	Srⁱⁱ—O—Sr^xix	90.0
Sr^v—Sn—Sr^xi	60.0	Sr—O—Sr^xix	180.0
Sr^vi—Sn—Sr^xi	60.0	Srⁱⁱ—O—Sr^xv	90.0
Sr^vii—Sn—Sr^xi	60.0	Sr—O—Sr^xv	90.0
Sr^viii—Sn—Sr^xi	120.0	Sr^xix—O—Sr^xv	90.0
Sr^ix—Sn—Sr^xi	120.0	Srⁱⁱ—O—Sr^v	90.0
Sr^x—Sn—Sr^xi	180.0	Sr—O—Sr^v	90.0
O^xii—Sr—O	180.0	Sr^xix—O—Sr^v	90.0
O^xii—Sr—Sn	90.0	Sr^xv—O—Sr^v	180.0
O—Sr—Sn	90.0	Srⁱⁱ—O—Sr^xiv	180.0
O^xii—Sr—Sn^xiii	90.0	Sr—O—Sr^xiv	90.0
O—Sr—Sn^xiii	90.0	Sr^xix—O—Sr^xiv	90.0
Sn—Sr—Sn^xiii	180.0	Sr^xv—O—Sr^xiv	90.0
O^xii—Sr—Sr^x	45.0	Sr^v—O—Sr^xiv	90.0
O—Sr—Sr^x	135.0

(Eu3SnO_295K) top

Crystal data top

Eu₃SnO	Mo Kα radiation, λ = 0.71073 Å
M_r = 590.57	Cell parameters from 704 reflections
Cubic, Pm3m	θ = 4.0–36.4°
a = 5.077 (3) Å	µ = 40.00 mm⁻¹
V = 130.9 (2) Å³	T = 295 K
Z = 1	Block, dark grey metallic
F(000) = 247	0.06 × 0.04 × 0.02 mm
D_x = 7.494 Mg m⁻³

Data collection top

SMART APEX II, Bruker AXS diffractometer	89 reflections with I > 2σ(I)
ωscan	R_int = 0.024
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 36.4°, θ_min = 4.0°
T_min = 0.084, T_max = 0.166	h = −8→8
2477 measured reflections	k = −8→8
93 independent reflections	l = −8→8

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.012	w = 1/[σ²(F_o²) + (0.0171P)² + 0.034P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.033	(Δ/σ)_max < 0.001
S = 1.12	Δρ_max = 1.10 e Å⁻³
93 reflections	Δρ_min = −0.60 e Å⁻³
6 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.096 (4)

Special details top

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

	x	y	z	U_iso*/U_eq
Eu1	0.5000	0.0000	0.0000	0.01524 (15)
Sn1	0.5000	0.5000	0.5000	0.01222 (14)
O1	0.0000	0.0000	0.0000	0.0113 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Eu1	0.00971 (15)	0.01801 (15)	0.01801 (15)	0.000	0.000	0.000
Sn1	0.01222 (14)	0.01222 (14)	0.01222 (14)	0.000	0.000	0.000
O1	0.0113 (7)	0.0113 (7)	0.0113 (7)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Eu1—O1ⁱ	2.5385 (14)	Sn1—Eu1^xii	3.590 (2)
Eu1—O1	2.5385 (14)	Sn1—Eu1^xiii	3.590 (2)
Eu1—Sn1	3.590 (2)	Sn1—Eu1^x	3.590 (2)
Eu1—Eu1ⁱⁱ	3.590 (2)	Sn1—Eu1^xiv	3.590 (2)
Eu1—Sn1ⁱⁱⁱ	3.590 (2)	Sn1—Eu1^xv	3.590 (2)
Eu1—Eu1^iv	3.590 (2)	Sn1—Eu1^v	3.590 (2)
Eu1—Eu1^v	3.590 (2)	Sn1—Eu1^xvi	3.590 (2)
Eu1—Eu1^vi	3.590 (2)	Sn1—Eu1^iv	3.590 (2)
Eu1—Eu1^vii	3.590 (2)	Sn1—Eu1^xvii	3.590 (2)
Eu1—Eu1^viii	3.590 (2)	O1—Eu1^viii	2.5385 (14)
Eu1—Eu1^ix	3.590 (2)	O1—Eu1^xviii	2.5385 (14)
Eu1—Eu1^x	3.590 (2)	O1—Eu1ⁱⁱ	2.5385 (14)
Sn1—Eu1^xi	3.590 (2)	O1—Eu1^x	2.5385 (14)
Sn1—Eu1^viii	3.590 (2)	O1—Eu1^vi	2.5385 (14)

O1ⁱ—Eu1—O1	180.0	Eu1^viii—Sn1—Eu1^xiii	120.0
O1ⁱ—Eu1—Sn1	90.0	Eu1^xii—Sn1—Eu1^xiii	60.0
O1—Eu1—Sn1	90.0	Eu1^xi—Sn1—Eu1^x	120.0
O1ⁱ—Eu1—Eu1ⁱⁱ	135.0	Eu1—Sn1—Eu1^x	60.0
O1—Eu1—Eu1ⁱⁱ	45.0	Eu1^viii—Sn1—Eu1^x	60.0
Sn1—Eu1—Eu1ⁱⁱ	120.0	Eu1^xii—Sn1—Eu1^x	180.0
O1ⁱ—Eu1—Sn1ⁱⁱⁱ	90.0	Eu1^xiii—Sn1—Eu1^x	120.0
O1—Eu1—Sn1ⁱⁱⁱ	90.0	Eu1^xi—Sn1—Eu1^xiv	60.0
Sn1—Eu1—Sn1ⁱⁱⁱ	180.0	Eu1—Sn1—Eu1^xiv	90.0
Eu1ⁱⁱ—Eu1—Sn1ⁱⁱⁱ	60.0	Eu1^viii—Sn1—Eu1^xiv	120.0
O1ⁱ—Eu1—Eu1^iv	45.0	Eu1^xii—Sn1—Eu1^xiv	120.0
O1—Eu1—Eu1^iv	135.0	Eu1^xiii—Sn1—Eu1^xiv	90.0
Sn1—Eu1—Eu1^iv	60.0	Eu1^x—Sn1—Eu1^xiv	60.0
Eu1ⁱⁱ—Eu1—Eu1^iv	120.0	Eu1^xi—Sn1—Eu1^xv	120.0
Sn1ⁱⁱⁱ—Eu1—Eu1^iv	120.0	Eu1—Sn1—Eu1^xv	120.0
O1ⁱ—Eu1—Eu1^v	45.0	Eu1^viii—Sn1—Eu1^xv	60.0
O1—Eu1—Eu1^v	135.0	Eu1^xii—Sn1—Eu1^xv	90.0
Sn1—Eu1—Eu1^v	60.0	Eu1^xiii—Sn1—Eu1^xv	60.0
Eu1ⁱⁱ—Eu1—Eu1^v	180.0	Eu1^x—Sn1—Eu1^xv	90.0
Sn1ⁱⁱⁱ—Eu1—Eu1^v	120.0	Eu1^xiv—Sn1—Eu1^xv	120.0
Eu1^iv—Eu1—Eu1^v	60.0	Eu1^xi—Sn1—Eu1^v	60.0
O1ⁱ—Eu1—Eu1^vi	135.0	Eu1—Sn1—Eu1^v	60.0
O1—Eu1—Eu1^vi	45.0	Eu1^viii—Sn1—Eu1^v	120.0
Sn1—Eu1—Eu1^vi	120.0	Eu1^xii—Sn1—Eu1^v	90.0
Eu1ⁱⁱ—Eu1—Eu1^vi	60.0	Eu1^xiii—Sn1—Eu1^v	120.0
Sn1ⁱⁱⁱ—Eu1—Eu1^vi	60.0	Eu1^x—Sn1—Eu1^v	90.0
Eu1^iv—Eu1—Eu1^vi	180.0	Eu1^xiv—Sn1—Eu1^v	60.0
Eu1^v—Eu1—Eu1^vi	120.0	Eu1^xv—Sn1—Eu1^v	180.0
O1ⁱ—Eu1—Eu1^vii	45.0	Eu1^xi—Sn1—Eu1^xvi	120.0
O1—Eu1—Eu1^vii	135.0	Eu1—Sn1—Eu1^xvi	90.0
Sn1—Eu1—Eu1^vii	120.0	Eu1^viii—Sn1—Eu1^xvi	60.0
Eu1ⁱⁱ—Eu1—Eu1^vii	90.0	Eu1^xii—Sn1—Eu1^xvi	60.0
Sn1ⁱⁱⁱ—Eu1—Eu1^vii	60.0	Eu1^xiii—Sn1—Eu1^xvi	90.0
Eu1^iv—Eu1—Eu1^vii	60.0	Eu1^x—Sn1—Eu1^xvi	120.0
Eu1^v—Eu1—Eu1^vii	90.0	Eu1^xiv—Sn1—Eu1^xvi	180.0
Eu1^vi—Eu1—Eu1^vii	120.0	Eu1^xv—Sn1—Eu1^xvi	60.0
O1ⁱ—Eu1—Eu1^viii	135.0	Eu1^v—Sn1—Eu1^xvi	120.0
O1—Eu1—Eu1^viii	45.0	Eu1^xi—Sn1—Eu1^iv	90.0
Sn1—Eu1—Eu1^viii	60.0	Eu1—Sn1—Eu1^iv	60.0
Eu1ⁱⁱ—Eu1—Eu1^viii	60.0	Eu1^viii—Sn1—Eu1^iv	90.0
Sn1ⁱⁱⁱ—Eu1—Eu1^viii	120.0	Eu1^xii—Sn1—Eu1^iv	60.0
Eu1^iv—Eu1—Eu1^viii	90.0	Eu1^xiii—Sn1—Eu1^iv	120.0
Eu1^v—Eu1—Eu1^viii	120.0	Eu1^x—Sn1—Eu1^iv	120.0
Eu1^vi—Eu1—Eu1^viii	90.0	Eu1^xiv—Sn1—Eu1^iv	120.0
Eu1^vii—Eu1—Eu1^viii	120.0	Eu1^xv—Sn1—Eu1^iv	120.0
O1ⁱ—Eu1—Eu1^ix	45.0	Eu1^v—Sn1—Eu1^iv	60.0
O1—Eu1—Eu1^ix	135.0	Eu1^xvi—Sn1—Eu1^iv	60.0
Sn1—Eu1—Eu1^ix	120.0	Eu1^xi—Sn1—Eu1^xvii	90.0
Eu1ⁱⁱ—Eu1—Eu1^ix	120.0	Eu1—Sn1—Eu1^xvii	120.0
Sn1ⁱⁱⁱ—Eu1—Eu1^ix	60.0	Eu1^viii—Sn1—Eu1^xvii	90.0
Eu1^iv—Eu1—Eu1^ix	90.0	Eu1^xii—Sn1—Eu1^xvii	120.0
Eu1^v—Eu1—Eu1^ix	60.0	Eu1^xiii—Sn1—Eu1^xvii	60.0
Eu1^vi—Eu1—Eu1^ix	90.0	Eu1^x—Sn1—Eu1^xvii	60.0
Eu1^vii—Eu1—Eu1^ix	60.0	Eu1^xiv—Sn1—Eu1^xvii	60.0
Eu1^viii—Eu1—Eu1^ix	180.0	Eu1^xv—Sn1—Eu1^xvii	60.0
O1ⁱ—Eu1—Eu1^x	135.0	Eu1^v—Sn1—Eu1^xvii	120.0
O1—Eu1—Eu1^x	45.0	Eu1^xvi—Sn1—Eu1^xvii	120.0
Sn1—Eu1—Eu1^x	60.0	Eu1^iv—Sn1—Eu1^xvii	180.0
Eu1ⁱⁱ—Eu1—Eu1^x	90.0	Eu1^viii—O1—Eu1	90.0
Sn1ⁱⁱⁱ—Eu1—Eu1^x	120.0	Eu1^viii—O1—Eu1^xviii	90.0
Eu1^iv—Eu1—Eu1^x	120.0	Eu1—O1—Eu1^xviii	180.0
Eu1^v—Eu1—Eu1^x	90.0	Eu1^viii—O1—Eu1ⁱⁱ	90.0
Eu1^vi—Eu1—Eu1^x	60.0	Eu1—O1—Eu1ⁱⁱ	90.0
Eu1^vii—Eu1—Eu1^x	180.0	Eu1^xviii—O1—Eu1ⁱⁱ	90.0
Eu1^viii—Eu1—Eu1^x	60.0	Eu1^viii—O1—Eu1^x	90.0
Eu1^ix—Eu1—Eu1^x	120.0	Eu1—O1—Eu1^x	90.0
Eu1^xi—Sn1—Eu1	120.0	Eu1^xviii—O1—Eu1^x	90.0
Eu1^xi—Sn1—Eu1^viii	180.0	Eu1ⁱⁱ—O1—Eu1^x	180.0
Eu1—Sn1—Eu1^viii	60.0	Eu1^viii—O1—Eu1^vi	180.0
Eu1^xi—Sn1—Eu1^xii	60.0	Eu1—O1—Eu1^vi	90.0
Eu1—Sn1—Eu1^xii	120.0	Eu1^xviii—O1—Eu1^vi	90.0
Eu1^viii—Sn1—Eu1^xii	120.0	Eu1ⁱⁱ—O1—Eu1^vi	90.0
Eu1^xi—Sn1—Eu1^xiii	60.0	Eu1^x—O1—Eu1^vi	90.0
Eu1—Sn1—Eu1^xiii	180.0

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

(Ba3SnO_295K) top

Crystal data top

Ba₃SnO	Mo Kα radiation, λ = 0.71073 Å
M_r = 546.71	Cell parameters from 852 reflections
Cubic, Pm3m	θ = 3.7–36.8°
a = 5.444 (3) Å	µ = 21.75 mm⁻¹
V = 161.3 (2) Å³	T = 295 K
Z = 1	Block, dark grey metallic
F(000) = 226	0.08 × 0.06 × 0.05 mm
D_x = 5.627 Mg m⁻³

Data collection top

SMART APEX II, Bruker AXS diffractometer	108 reflections with I > 2σ(I)
ωscan	R_int = 0.023
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 36.8°, θ_min = 3.7°
T_min = 0.094, T_max = 0.167	h = −9→9
3126 measured reflections	k = −9→9
114 independent reflections	l = −9→9

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.016	w = 1/[σ²(F_o²) + (0.0275P)² + 0.1057P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.067	(Δ/σ)_max < 0.001
S = 1.44	Δρ_max = 1.00 e Å⁻³
114 reflections	Δρ_min = −0.62 e Å⁻³
6 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.072 (7)

Special details top

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

	x	y	z	U_iso*/U_eq
Ba1	0.5000	0.0000	0.0000	0.0239 (3)
Sn2	0.5000	0.5000	0.5000	0.0159 (3)
O3	0.0000	0.0000	0.0000	0.0146 (12)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba1	0.0134 (3)	0.0291 (3)	0.0291 (3)	0.000	0.000	0.000
Sn2	0.0159 (3)	0.0159 (3)	0.0159 (3)	0.000	0.000	0.000
O3	0.0146 (12)	0.0146 (12)	0.0146 (12)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Ba1—O3ⁱ	2.7220 (13)	Sn2—Ba1^xii	3.8495 (18)
Ba1—O3	2.7220 (13)	Sn2—Ba1^xiii	3.8495 (18)
Ba1—Sn2	3.8495 (18)	Sn2—Ba1^x	3.8495 (18)
Ba1—Ba1ⁱⁱ	3.8495 (18)	Sn2—Ba1^xiv	3.8495 (18)
Ba1—Sn2ⁱⁱⁱ	3.8495 (18)	Sn2—Ba1^xv	3.8495 (18)
Ba1—Ba1^iv	3.8495 (18)	Sn2—Ba1^v	3.8495 (18)
Ba1—Ba1^v	3.8495 (18)	Sn2—Ba1^xvi	3.8495 (18)
Ba1—Ba1^vi	3.8495 (18)	Sn2—Ba1^iv	3.8495 (18)
Ba1—Ba1^vii	3.8495 (18)	Sn2—Ba1^xvii	3.8495 (18)
Ba1—Ba1^viii	3.8495 (18)	O3—Ba1^viii	2.7220 (13)
Ba1—Ba1^ix	3.8495 (18)	O3—Ba1^xviii	2.7220 (13)
Ba1—Ba1^x	3.8495 (18)	O3—Ba1ⁱⁱ	2.7220 (13)
Sn2—Ba1^xi	3.8495 (18)	O3—Ba1^x	2.7220 (13)
Sn2—Ba1^viii	3.8495 (18)	O3—Ba1^vi	2.7220 (13)

O3ⁱ—Ba1—O3	180.0	Ba1^viii—Sn2—Ba1^xiii	120.0
O3ⁱ—Ba1—Sn2	90.0	Ba1^xii—Sn2—Ba1^xiii	60.0
O3—Ba1—Sn2	90.0	Ba1^xi—Sn2—Ba1^x	120.0
O3ⁱ—Ba1—Ba1ⁱⁱ	135.0	Ba1—Sn2—Ba1^x	60.0
O3—Ba1—Ba1ⁱⁱ	45.0	Ba1^viii—Sn2—Ba1^x	60.0
Sn2—Ba1—Ba1ⁱⁱ	120.0	Ba1^xii—Sn2—Ba1^x	180.0
O3ⁱ—Ba1—Sn2ⁱⁱⁱ	90.0	Ba1^xiii—Sn2—Ba1^x	120.0
O3—Ba1—Sn2ⁱⁱⁱ	90.0	Ba1^xi—Sn2—Ba1^xiv	60.0
Sn2—Ba1—Sn2ⁱⁱⁱ	180.0	Ba1—Sn2—Ba1^xiv	90.0
Ba1ⁱⁱ—Ba1—Sn2ⁱⁱⁱ	60.0	Ba1^viii—Sn2—Ba1^xiv	120.0
O3ⁱ—Ba1—Ba1^iv	45.0	Ba1^xii—Sn2—Ba1^xiv	120.0
O3—Ba1—Ba1^iv	135.0	Ba1^xiii—Sn2—Ba1^xiv	90.0
Sn2—Ba1—Ba1^iv	60.0	Ba1^x—Sn2—Ba1^xiv	60.0
Ba1ⁱⁱ—Ba1—Ba1^iv	120.0	Ba1^xi—Sn2—Ba1^xv	120.0
Sn2ⁱⁱⁱ—Ba1—Ba1^iv	120.0	Ba1—Sn2—Ba1^xv	120.0
O3ⁱ—Ba1—Ba1^v	45.0	Ba1^viii—Sn2—Ba1^xv	60.0
O3—Ba1—Ba1^v	135.0	Ba1^xii—Sn2—Ba1^xv	90.0
Sn2—Ba1—Ba1^v	60.0	Ba1^xiii—Sn2—Ba1^xv	60.0
Ba1ⁱⁱ—Ba1—Ba1^v	180.0	Ba1^x—Sn2—Ba1^xv	90.0
Sn2ⁱⁱⁱ—Ba1—Ba1^v	120.0	Ba1^xiv—Sn2—Ba1^xv	120.0
Ba1^iv—Ba1—Ba1^v	60.0	Ba1^xi—Sn2—Ba1^v	60.0
O3ⁱ—Ba1—Ba1^vi	135.0	Ba1—Sn2—Ba1^v	60.0
O3—Ba1—Ba1^vi	45.0	Ba1^viii—Sn2—Ba1^v	120.0
Sn2—Ba1—Ba1^vi	120.0	Ba1^xii—Sn2—Ba1^v	90.0
Ba1ⁱⁱ—Ba1—Ba1^vi	60.0	Ba1^xiii—Sn2—Ba1^v	120.0
Sn2ⁱⁱⁱ—Ba1—Ba1^vi	60.0	Ba1^x—Sn2—Ba1^v	90.0
Ba1^iv—Ba1—Ba1^vi	180.0	Ba1^xiv—Sn2—Ba1^v	60.0
Ba1^v—Ba1—Ba1^vi	120.0	Ba1^xv—Sn2—Ba1^v	180.0
O3ⁱ—Ba1—Ba1^vii	45.0	Ba1^xi—Sn2—Ba1^xvi	120.0
O3—Ba1—Ba1^vii	135.0	Ba1—Sn2—Ba1^xvi	90.0
Sn2—Ba1—Ba1^vii	120.0	Ba1^viii—Sn2—Ba1^xvi	60.0
Ba1ⁱⁱ—Ba1—Ba1^vii	90.0	Ba1^xii—Sn2—Ba1^xvi	60.0
Sn2ⁱⁱⁱ—Ba1—Ba1^vii	60.0	Ba1^xiii—Sn2—Ba1^xvi	90.0
Ba1^iv—Ba1—Ba1^vii	60.0	Ba1^x—Sn2—Ba1^xvi	120.0
Ba1^v—Ba1—Ba1^vii	90.0	Ba1^xiv—Sn2—Ba1^xvi	180.0
Ba1^vi—Ba1—Ba1^vii	120.0	Ba1^xv—Sn2—Ba1^xvi	60.0
O3ⁱ—Ba1—Ba1^viii	135.0	Ba1^v—Sn2—Ba1^xvi	120.0
O3—Ba1—Ba1^viii	45.0	Ba1^xi—Sn2—Ba1^iv	90.0
Sn2—Ba1—Ba1^viii	60.0	Ba1—Sn2—Ba1^iv	60.0
Ba1ⁱⁱ—Ba1—Ba1^viii	60.0	Ba1^viii—Sn2—Ba1^iv	90.0
Sn2ⁱⁱⁱ—Ba1—Ba1^viii	120.0	Ba1^xii—Sn2—Ba1^iv	60.0
Ba1^iv—Ba1—Ba1^viii	90.0	Ba1^xiii—Sn2—Ba1^iv	120.0
Ba1^v—Ba1—Ba1^viii	120.0	Ba1^x—Sn2—Ba1^iv	120.0
Ba1^vi—Ba1—Ba1^viii	90.0	Ba1^xiv—Sn2—Ba1^iv	120.0
Ba1^vii—Ba1—Ba1^viii	120.0	Ba1^xv—Sn2—Ba1^iv	120.0
O3ⁱ—Ba1—Ba1^ix	45.0	Ba1^v—Sn2—Ba1^iv	60.0
O3—Ba1—Ba1^ix	135.0	Ba1^xvi—Sn2—Ba1^iv	60.0
Sn2—Ba1—Ba1^ix	120.0	Ba1^xi—Sn2—Ba1^xvii	90.0
Ba1ⁱⁱ—Ba1—Ba1^ix	120.0	Ba1—Sn2—Ba1^xvii	120.0
Sn2ⁱⁱⁱ—Ba1—Ba1^ix	60.0	Ba1^viii—Sn2—Ba1^xvii	90.0
Ba1^iv—Ba1—Ba1^ix	90.0	Ba1^xii—Sn2—Ba1^xvii	120.0
Ba1^v—Ba1—Ba1^ix	60.0	Ba1^xiii—Sn2—Ba1^xvii	60.0
Ba1^vi—Ba1—Ba1^ix	90.0	Ba1^x—Sn2—Ba1^xvii	60.0
Ba1^vii—Ba1—Ba1^ix	60.0	Ba1^xiv—Sn2—Ba1^xvii	60.0
Ba1^viii—Ba1—Ba1^ix	180.0	Ba1^xv—Sn2—Ba1^xvii	60.0
O3ⁱ—Ba1—Ba1^x	135.0	Ba1^v—Sn2—Ba1^xvii	120.0
O3—Ba1—Ba1^x	45.0	Ba1^xvi—Sn2—Ba1^xvii	120.0
Sn2—Ba1—Ba1^x	60.0	Ba1^iv—Sn2—Ba1^xvii	180.0
Ba1ⁱⁱ—Ba1—Ba1^x	90.0	Ba1^viii—O3—Ba1	90.0
Sn2ⁱⁱⁱ—Ba1—Ba1^x	120.0	Ba1^viii—O3—Ba1^xviii	90.0
Ba1^iv—Ba1—Ba1^x	120.0	Ba1—O3—Ba1^xviii	180.0
Ba1^v—Ba1—Ba1^x	90.0	Ba1^viii—O3—Ba1ⁱⁱ	90.0
Ba1^vi—Ba1—Ba1^x	60.0	Ba1—O3—Ba1ⁱⁱ	90.0
Ba1^vii—Ba1—Ba1^x	180.0	Ba1^xviii—O3—Ba1ⁱⁱ	90.0
Ba1^viii—Ba1—Ba1^x	60.0	Ba1^viii—O3—Ba1^x	90.0
Ba1^ix—Ba1—Ba1^x	120.0	Ba1—O3—Ba1^x	90.0
Ba1^xi—Sn2—Ba1	120.0	Ba1^xviii—O3—Ba1^x	90.0
Ba1^xi—Sn2—Ba1^viii	180.0	Ba1ⁱⁱ—O3—Ba1^x	180.0
Ba1—Sn2—Ba1^viii	60.0	Ba1^viii—O3—Ba1^vi	180.0
Ba1^xi—Sn2—Ba1^xii	60.0	Ba1—O3—Ba1^vi	90.0
Ba1—Sn2—Ba1^xii	120.0	Ba1^xviii—O3—Ba1^vi	90.0
Ba1^viii—Sn2—Ba1^xii	120.0	Ba1ⁱⁱ—O3—Ba1^vi	90.0
Ba1^xi—Sn2—Ba1^xiii	60.0	Ba1^x—O3—Ba1^vi	90.0
Ba1—Sn2—Ba1^xiii	180.0

(Ca3PbO_295K) top

Crystal data top

Ca₃PbO	Mo Kα radiation, λ = 0.71073 Å
M_r = 343.43	Cell parameters from 2179 reflections
Cubic, Pm3m	θ = 4.2–36.9°
a = 4.8402 (7) Å	µ = 40.39 mm⁻¹
V = 113.39 (5) Å³	T = 295 K
Z = 1	Block, dark grey metallic
F(000) = 150	0.14 × 0.08 × 0.05 mm
D_x = 5.029 Mg m⁻³

Data collection top

SMART APEX II, Bruker AXS diffractometer	86 reflections with I > 2σ(I)
ωscan	R_int = 0.036
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 36.9°, θ_min = 4.2°
T_min = 0.068, T_max = 0.167	h = −8→8
2184 measured reflections	k = −8→8
86 independent reflections	l = −8→8

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.012	w = 1/[σ²(F_o²) + (0.0165P)² + 0.2596P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.030	(Δ/σ)_max < 0.001
S = 1.21	Δρ_max = 1.23 e Å⁻³
86 reflections	Δρ_min = −1.07 e Å⁻³
6 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.096 (7)

Special details top

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

	x	y	z	U_iso*/U_eq
Pb	0.5000	0.5000	0.5000	0.00839 (16)
Ca	0.5000	0.0000	0.0000	0.0105 (2)
O	0.0000	0.0000	0.0000	0.0090 (13)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Pb	0.00839 (16)	0.00839 (16)	0.00839 (16)	0.000	0.000	0.000
Ca	0.0078 (4)	0.0118 (3)	0.0118 (3)	0.000	0.000	0.000
O	0.0090 (13)	0.0090 (13)	0.0090 (13)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Pb—Caⁱ	3.4225 (5)	Ca—Pb^xiii	3.4225 (5)
Pb—Ca	3.4225 (5)	Ca—Ca^x	3.4225 (5)
Pb—Caⁱⁱ	3.4225 (5)	Ca—Ca^xiv	3.4225 (5)
Pb—Caⁱⁱⁱ	3.4225 (5)	Ca—Ca^xv	3.4225 (5)
Pb—Ca^iv	3.4225 (5)	Ca—Ca^viii	3.4225 (5)
Pb—Ca^v	3.4225 (5)	Ca—Pb^xvi	3.4225 (5)
Pb—Ca^vi	3.4225 (5)	Ca—Ca^v	3.4225 (5)
Pb—Ca^vii	3.4225 (5)	Ca—Ca^xvii	3.4225 (5)
Pb—Ca^viii	3.4225 (5)	Ca—Ca^xviii	3.4225 (5)
Pb—Ca^ix	3.4225 (5)	O—Caⁱⁱ	2.4201 (4)
Pb—Ca^x	3.4225 (5)	O—Ca^xix	2.4201 (4)
Pb—Ca^xi	3.4225 (5)	O—Ca^xv	2.4201 (4)
Ca—O^xii	2.4201 (4)	O—Ca^v	2.4201 (4)
Ca—O	2.4201 (4)	O—Ca^xiv	2.4201 (4)

Caⁱ—Pb—Ca	120.0	Pb—Ca—Ca^x	60.0
Caⁱ—Pb—Caⁱⁱ	180.0	Pb^xiii—Ca—Ca^x	120.0
Ca—Pb—Caⁱⁱ	60.0	O^xii—Ca—Ca^xiv	135.0
Caⁱ—Pb—Caⁱⁱⁱ	60.0	O—Ca—Ca^xiv	45.0
Ca—Pb—Caⁱⁱⁱ	120.0	Pb—Ca—Ca^xiv	120.0
Caⁱⁱ—Pb—Caⁱⁱⁱ	120.0	Pb^xiii—Ca—Ca^xiv	60.0
Caⁱ—Pb—Ca^iv	60.0	Ca^x—Ca—Ca^xiv	180.0
Ca—Pb—Ca^iv	180.0	O^xii—Ca—Ca^xv	135.0
Caⁱⁱ—Pb—Ca^iv	120.0	O—Ca—Ca^xv	45.0
Caⁱⁱⁱ—Pb—Ca^iv	60.0	Pb—Ca—Ca^xv	120.0
Caⁱ—Pb—Ca^v	120.0	Pb^xiii—Ca—Ca^xv	60.0
Ca—Pb—Ca^v	60.0	Ca^x—Ca—Ca^xv	120.0
Caⁱⁱ—Pb—Ca^v	60.0	Ca^xiv—Ca—Ca^xv	60.0
Caⁱⁱⁱ—Pb—Ca^v	180.0	O^xii—Ca—Ca^viii	45.0
Ca^iv—Pb—Ca^v	120.0	O—Ca—Ca^viii	135.0
Caⁱ—Pb—Ca^vi	60.0	Pb—Ca—Ca^viii	60.0
Ca—Pb—Ca^vi	90.0	Pb^xiii—Ca—Ca^viii	120.0
Caⁱⁱ—Pb—Ca^vi	120.0	Ca^x—Ca—Ca^viii	60.0
Caⁱⁱⁱ—Pb—Ca^vi	120.0	Ca^xiv—Ca—Ca^viii	120.0
Ca^iv—Pb—Ca^vi	90.0	Ca^xv—Ca—Ca^viii	180.0
Ca^v—Pb—Ca^vi	60.0	O^xii—Ca—Pb^xvi	90.0
Caⁱ—Pb—Ca^vii	120.0	O—Ca—Pb^xvi	90.0
Ca—Pb—Ca^vii	120.0	Pb—Ca—Pb^xvi	90.0
Caⁱⁱ—Pb—Ca^vii	60.0	Pb^xiii—Ca—Pb^xvi	90.0
Caⁱⁱⁱ—Pb—Ca^vii	90.0	Ca^x—Ca—Pb^xvi	120.0
Ca^iv—Pb—Ca^vii	60.0	Ca^xiv—Ca—Pb^xvi	60.0
Ca^v—Pb—Ca^vii	90.0	Ca^xv—Ca—Pb^xvi	120.0
Ca^vi—Pb—Ca^vii	120.0	Ca^viii—Ca—Pb^xvi	60.0
Caⁱ—Pb—Ca^viii	60.0	O^xii—Ca—Ca^v	135.0
Ca—Pb—Ca^viii	60.0	O—Ca—Ca^v	45.0
Caⁱⁱ—Pb—Ca^viii	120.0	Pb—Ca—Ca^v	60.0
Caⁱⁱⁱ—Pb—Ca^viii	90.0	Pb^xiii—Ca—Ca^v	120.0
Ca^iv—Pb—Ca^viii	120.0	Ca^x—Ca—Ca^v	120.0
Ca^v—Pb—Ca^viii	90.0	Ca^xiv—Ca—Ca^v	60.0
Ca^vi—Pb—Ca^viii	60.0	Ca^xv—Ca—Ca^v	90.0
Ca^vii—Pb—Ca^viii	180.0	Ca^viii—Ca—Ca^v	90.0
Caⁱ—Pb—Ca^ix	120.0	Pb^xvi—Ca—Ca^v	60.0
Ca—Pb—Ca^ix	90.0	O^xii—Ca—Ca^xvii	45.0
Caⁱⁱ—Pb—Ca^ix	60.0	O—Ca—Ca^xvii	135.0
Caⁱⁱⁱ—Pb—Ca^ix	60.0	Pb—Ca—Ca^xvii	120.0
Ca^iv—Pb—Ca^ix	90.0	Pb^xiii—Ca—Ca^xvii	60.0
Ca^v—Pb—Ca^ix	120.0	Ca^x—Ca—Ca^xvii	60.0
Ca^vi—Pb—Ca^ix	180.0	Ca^xiv—Ca—Ca^xvii	120.0
Ca^vii—Pb—Ca^ix	60.0	Ca^xv—Ca—Ca^xvii	90.0
Ca^viii—Pb—Ca^ix	120.0	Ca^viii—Ca—Ca^xvii	90.0
Caⁱ—Pb—Ca^x	90.0	Pb^xvi—Ca—Ca^xvii	120.0
Ca—Pb—Ca^x	60.0	Ca^v—Ca—Ca^xvii	180.0
Caⁱⁱ—Pb—Ca^x	90.0	O^xii—Ca—Ca^xviii	45.0
Caⁱⁱⁱ—Pb—Ca^x	60.0	O—Ca—Ca^xviii	135.0
Ca^iv—Pb—Ca^x	120.0	Pb—Ca—Ca^xviii	120.0
Ca^v—Pb—Ca^x	120.0	Pb^xiii—Ca—Ca^xviii	60.0
Ca^vi—Pb—Ca^x	120.0	Ca^x—Ca—Ca^xviii	90.0
Ca^vii—Pb—Ca^x	120.0	Ca^xiv—Ca—Ca^xviii	90.0
Ca^viii—Pb—Ca^x	60.0	Ca^xv—Ca—Ca^xviii	120.0
Ca^ix—Pb—Ca^x	60.0	Ca^viii—Ca—Ca^xviii	60.0
Caⁱ—Pb—Ca^xi	90.0	Pb^xvi—Ca—Ca^xviii	60.0
Ca—Pb—Ca^xi	120.0	Ca^v—Ca—Ca^xviii	120.0
Caⁱⁱ—Pb—Ca^xi	90.0	Ca^xvii—Ca—Ca^xviii	60.0
Caⁱⁱⁱ—Pb—Ca^xi	120.0	Caⁱⁱ—O—Ca	90.0
Ca^iv—Pb—Ca^xi	60.0	Caⁱⁱ—O—Ca^xix	90.0
Ca^v—Pb—Ca^xi	60.0	Ca—O—Ca^xix	180.0
Ca^vi—Pb—Ca^xi	60.0	Caⁱⁱ—O—Ca^xv	90.0
Ca^vii—Pb—Ca^xi	60.0	Ca—O—Ca^xv	90.0
Ca^viii—Pb—Ca^xi	120.0	Ca^xix—O—Ca^xv	90.0
Ca^ix—Pb—Ca^xi	120.0	Caⁱⁱ—O—Ca^v	90.0
Ca^x—Pb—Ca^xi	180.0	Ca—O—Ca^v	90.0
O^xii—Ca—O	180.0	Ca^xix—O—Ca^v	90.0
O^xii—Ca—Pb	90.0	Ca^xv—O—Ca^v	180.0
O—Ca—Pb	90.0	Caⁱⁱ—O—Ca^xiv	180.0
O^xii—Ca—Pb^xiii	90.0	Ca—O—Ca^xiv	90.0
O—Ca—Pb^xiii	90.0	Ca^xix—O—Ca^xiv	90.0
Pb—Ca—Pb^xiii	180.0	Ca^xv—O—Ca^xiv	90.0
O^xii—Ca—Ca^x	45.0	Ca^v—O—Ca^xiv	90.0
O—Ca—Ca^x	135.0

(Sr3PbO_295K) top

Crystal data top

Sr₃PbO	Mo Kα radiation, λ = 0.71073 Å
M_r = 486.05	Cell parameters from 1032 reflections
Cubic, Pm3m	θ = 4.0–36.9°
a = 5.151 (3) Å	µ = 59.67 mm⁻¹
V = 136.6 (2) Å³	T = 295 K
Z = 1	Block, dark grey metallic
F(000) = 204	0.12 × 0.12 × 0.04 mm
D_x = 5.907 Mg m⁻³

Data collection top

SMART APEX II, Bruker AXS diffractometer	101 reflections with I > 2σ(I)
ωscan	R_int = 0.059
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 37.0°, θ_min = 4.0°
T_min = 0.025, T_max = 0.111	h = −8→8
1691 measured reflections	k = −8→6
101 independent reflections	l = −8→8

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.018	w = 1/[σ²(F_o²) + (0.0167P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.037	(Δ/σ)_max < 0.001
S = 1.24	Δρ_max = 1.74 e Å⁻³
101 reflections	Δρ_min = −1.72 e Å⁻³
6 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.159 (9)

Special details top

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

	x	y	z	U_iso*/U_eq
Pb	0.5000	0.5000	0.5000	0.01312 (16)
Sr	0.5000	0.0000	0.0000	0.01613 (19)
O	0.0000	0.0000	0.0000	0.0135 (12)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Pb	0.01312 (16)	0.01312 (16)	0.01312 (16)	0.000	0.000	0.000
Sr	0.0109 (2)	0.0187 (2)	0.0187 (2)	0.000	0.000	0.000
O	0.0135 (12)	0.0135 (12)	0.0135 (12)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Pb—Srⁱ	3.642 (2)	Sr—Pb^xiii	3.642 (2)
Pb—Sr	3.642 (2)	Sr—Sr^x	3.642 (2)
Pb—Srⁱⁱ	3.642 (2)	Sr—Sr^xiv	3.642 (2)
Pb—Srⁱⁱⁱ	3.642 (2)	Sr—Sr^xv	3.642 (2)
Pb—Sr^iv	3.642 (2)	Sr—Sr^viii	3.642 (2)
Pb—Sr^v	3.642 (2)	Sr—Pb^xvi	3.642 (2)
Pb—Sr^vi	3.642 (2)	Sr—Sr^v	3.642 (2)
Pb—Sr^vii	3.642 (2)	Sr—Sr^xvii	3.642 (2)
Pb—Sr^viii	3.642 (2)	Sr—Sr^xviii	3.642 (2)
Pb—Sr^ix	3.642 (2)	O—Srⁱⁱ	2.5753 (15)
Pb—Sr^x	3.642 (2)	O—Sr^xix	2.5753 (15)
Pb—Sr^xi	3.642 (2)	O—Sr^xv	2.5753 (15)
Sr—O^xii	2.5753 (15)	O—Sr^v	2.5753 (15)
Sr—O	2.5753 (15)	O—Sr^xiv	2.5753 (15)

Srⁱ—Pb—Sr	120.0	Pb—Sr—Sr^x	60.0
Srⁱ—Pb—Srⁱⁱ	180.0	Pb^xiii—Sr—Sr^x	120.0
Sr—Pb—Srⁱⁱ	60.0	O^xii—Sr—Sr^xiv	135.0
Srⁱ—Pb—Srⁱⁱⁱ	60.0	O—Sr—Sr^xiv	45.0
Sr—Pb—Srⁱⁱⁱ	120.0	Pb—Sr—Sr^xiv	120.0
Srⁱⁱ—Pb—Srⁱⁱⁱ	120.0	Pb^xiii—Sr—Sr^xiv	60.0
Srⁱ—Pb—Sr^iv	60.0	Sr^x—Sr—Sr^xiv	180.0
Sr—Pb—Sr^iv	180.0	O^xii—Sr—Sr^xv	135.0
Srⁱⁱ—Pb—Sr^iv	120.0	O—Sr—Sr^xv	45.0
Srⁱⁱⁱ—Pb—Sr^iv	60.0	Pb—Sr—Sr^xv	120.0
Srⁱ—Pb—Sr^v	120.0	Pb^xiii—Sr—Sr^xv	60.0
Sr—Pb—Sr^v	60.0	Sr^x—Sr—Sr^xv	120.0
Srⁱⁱ—Pb—Sr^v	60.0	Sr^xiv—Sr—Sr^xv	60.0
Srⁱⁱⁱ—Pb—Sr^v	180.0	O^xii—Sr—Sr^viii	45.0
Sr^iv—Pb—Sr^v	120.0	O—Sr—Sr^viii	135.0
Srⁱ—Pb—Sr^vi	60.0	Pb—Sr—Sr^viii	60.0
Sr—Pb—Sr^vi	90.0	Pb^xiii—Sr—Sr^viii	120.0
Srⁱⁱ—Pb—Sr^vi	120.0	Sr^x—Sr—Sr^viii	60.0
Srⁱⁱⁱ—Pb—Sr^vi	120.0	Sr^xiv—Sr—Sr^viii	120.0
Sr^iv—Pb—Sr^vi	90.0	Sr^xv—Sr—Sr^viii	180.0
Sr^v—Pb—Sr^vi	60.0	O^xii—Sr—Pb^xvi	90.0
Srⁱ—Pb—Sr^vii	120.0	O—Sr—Pb^xvi	90.0
Sr—Pb—Sr^vii	120.0	Pb—Sr—Pb^xvi	90.0
Srⁱⁱ—Pb—Sr^vii	60.0	Pb^xiii—Sr—Pb^xvi	90.0
Srⁱⁱⁱ—Pb—Sr^vii	90.0	Sr^x—Sr—Pb^xvi	120.0
Sr^iv—Pb—Sr^vii	60.0	Sr^xiv—Sr—Pb^xvi	60.0
Sr^v—Pb—Sr^vii	90.0	Sr^xv—Sr—Pb^xvi	120.0
Sr^vi—Pb—Sr^vii	120.0	Sr^viii—Sr—Pb^xvi	60.0
Srⁱ—Pb—Sr^viii	60.0	O^xii—Sr—Sr^v	135.0
Sr—Pb—Sr^viii	60.0	O—Sr—Sr^v	45.0
Srⁱⁱ—Pb—Sr^viii	120.0	Pb—Sr—Sr^v	60.0
Srⁱⁱⁱ—Pb—Sr^viii	90.0	Pb^xiii—Sr—Sr^v	120.0
Sr^iv—Pb—Sr^viii	120.0	Sr^x—Sr—Sr^v	120.0
Sr^v—Pb—Sr^viii	90.0	Sr^xiv—Sr—Sr^v	60.0
Sr^vi—Pb—Sr^viii	60.0	Sr^xv—Sr—Sr^v	90.0
Sr^vii—Pb—Sr^viii	180.0	Sr^viii—Sr—Sr^v	90.0
Srⁱ—Pb—Sr^ix	120.0	Pb^xvi—Sr—Sr^v	60.0
Sr—Pb—Sr^ix	90.0	O^xii—Sr—Sr^xvii	45.0
Srⁱⁱ—Pb—Sr^ix	60.0	O—Sr—Sr^xvii	135.0
Srⁱⁱⁱ—Pb—Sr^ix	60.0	Pb—Sr—Sr^xvii	120.0
Sr^iv—Pb—Sr^ix	90.0	Pb^xiii—Sr—Sr^xvii	60.0
Sr^v—Pb—Sr^ix	120.0	Sr^x—Sr—Sr^xvii	60.0
Sr^vi—Pb—Sr^ix	180.0	Sr^xiv—Sr—Sr^xvii	120.0
Sr^vii—Pb—Sr^ix	60.0	Sr^xv—Sr—Sr^xvii	90.0
Sr^viii—Pb—Sr^ix	120.0	Sr^viii—Sr—Sr^xvii	90.0
Srⁱ—Pb—Sr^x	90.0	Pb^xvi—Sr—Sr^xvii	120.0
Sr—Pb—Sr^x	60.0	Sr^v—Sr—Sr^xvii	180.0
Srⁱⁱ—Pb—Sr^x	90.0	O^xii—Sr—Sr^xviii	45.0
Srⁱⁱⁱ—Pb—Sr^x	60.0	O—Sr—Sr^xviii	135.0
Sr^iv—Pb—Sr^x	120.0	Pb—Sr—Sr^xviii	120.0
Sr^v—Pb—Sr^x	120.0	Pb^xiii—Sr—Sr^xviii	60.0
Sr^vi—Pb—Sr^x	120.0	Sr^x—Sr—Sr^xviii	90.0
Sr^vii—Pb—Sr^x	120.0	Sr^xiv—Sr—Sr^xviii	90.0
Sr^viii—Pb—Sr^x	60.0	Sr^xv—Sr—Sr^xviii	120.0
Sr^ix—Pb—Sr^x	60.0	Sr^viii—Sr—Sr^xviii	60.0
Srⁱ—Pb—Sr^xi	90.0	Pb^xvi—Sr—Sr^xviii	60.0
Sr—Pb—Sr^xi	120.0	Sr^v—Sr—Sr^xviii	120.0
Srⁱⁱ—Pb—Sr^xi	90.0	Sr^xvii—Sr—Sr^xviii	60.0
Srⁱⁱⁱ—Pb—Sr^xi	120.0	Srⁱⁱ—O—Sr	90.0
Sr^iv—Pb—Sr^xi	60.0	Srⁱⁱ—O—Sr^xix	90.0
Sr^v—Pb—Sr^xi	60.0	Sr—O—Sr^xix	180.0
Sr^vi—Pb—Sr^xi	60.0	Srⁱⁱ—O—Sr^xv	90.0
Sr^vii—Pb—Sr^xi	60.0	Sr—O—Sr^xv	90.0
Sr^viii—Pb—Sr^xi	120.0	Sr^xix—O—Sr^xv	90.0
Sr^ix—Pb—Sr^xi	120.0	Srⁱⁱ—O—Sr^v	90.0
Sr^x—Pb—Sr^xi	180.0	Sr—O—Sr^v	90.0
O^xii—Sr—O	180.0	Sr^xix—O—Sr^v	90.0
O^xii—Sr—Pb	90.0	Sr^xv—O—Sr^v	180.0
O—Sr—Pb	90.0	Srⁱⁱ—O—Sr^xiv	180.0
O^xii—Sr—Pb^xiii	90.0	Sr—O—Sr^xiv	90.0
O—Sr—Pb^xiii	90.0	Sr^xix—O—Sr^xiv	90.0
Pb—Sr—Pb^xiii	180.0	Sr^xv—O—Sr^xiv	90.0
O^xii—Sr—Sr^x	45.0	Sr^v—O—Sr^xiv	90.0
O—Sr—Sr^x	135.0

(Eu3PbO_295K) top

Crystal data top

Eu₃PbO	Mo Kα radiation, λ = 0.71073 Å
M_r = 679.07	Cell parameters from 932 reflections
Cubic, Pm3m	θ = 4.0–36.3°
a = 5.0910 (19) Å	µ = 66.79 mm⁻¹
V = 131.95 (15) Å³	T = 295 K
Z = 1	Block, dark grey metallic
F(000) = 279	0.40 × 0.08 × 0.06 mm
D_x = 8.546 Mg m⁻³

Data collection top

SMART APEX II, Bruker AXS diffractometer	93 reflections with I > 2σ(I)
ωscan	R_int = 0.042
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 36.3°, θ_min = 4.0°
T_min = 0.028, T_max = 0.110	h = −8→8
2520 measured reflections	k = −8→8
93 independent reflections	l = −8→8

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.011	w = 1/[σ²(F_o²) + (0.0154P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.028	(Δ/σ)_max < 0.001
S = 1.13	Δρ_max = 0.95 e Å⁻³
93 reflections	Δρ_min = −1.06 e Å⁻³
6 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.057 (2)

Special details top

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

	x	y	z	U_iso*/U_eq
Eu	0.5000	0.0000	0.0000	0.01608 (12)
Pb	0.5000	0.5000	0.5000	0.01263 (12)
O1	0.0000	0.0000	0.0000	0.0110 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Eu	0.01024 (12)	0.01900 (12)	0.01900 (12)	0.000	0.000	0.000
Pb	0.01263 (12)	0.01263 (12)	0.01263 (12)	0.000	0.000	0.000
O1	0.0110 (7)	0.0110 (7)	0.0110 (7)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Eu—O1ⁱ	2.5455 (9)	Pb—Eu^xii	3.5999 (13)
Eu—O1	2.5455 (9)	Pb—Eu^xiii	3.5999 (13)
Eu—Pb	3.5999 (13)	Pb—Eu^x	3.5999 (13)
Eu—Euⁱⁱ	3.5999 (13)	Pb—Eu^xiv	3.5999 (13)
Eu—Pbⁱⁱⁱ	3.5999 (13)	Pb—Eu^xv	3.5999 (13)
Eu—Eu^iv	3.5999 (13)	Pb—Eu^v	3.5999 (13)
Eu—Eu^v	3.5999 (13)	Pb—Eu^xvi	3.5999 (13)
Eu—Eu^vi	3.5999 (13)	Pb—Eu^iv	3.5999 (13)
Eu—Eu^vii	3.5999 (13)	Pb—Eu^xvii	3.5999 (13)
Eu—Eu^viii	3.5999 (13)	O1—Eu^viii	2.5455 (9)
Eu—Eu^ix	3.5999 (13)	O1—Eu^xviii	2.5455 (9)
Eu—Eu^x	3.5999 (13)	O1—Euⁱⁱ	2.5455 (9)
Pb—Eu^xi	3.5999 (13)	O1—Eu^x	2.5455 (9)
Pb—Eu^viii	3.5999 (13)	O1—Eu^vi	2.5455 (9)

O1ⁱ—Eu—O1	180.0	Eu^viii—Pb—Eu^xiii	120.0
O1ⁱ—Eu—Pb	90.0	Eu^xii—Pb—Eu^xiii	60.0
O1—Eu—Pb	90.0	Eu^xi—Pb—Eu^x	120.0
O1ⁱ—Eu—Euⁱⁱ	135.0	Eu—Pb—Eu^x	60.0
O1—Eu—Euⁱⁱ	45.0	Eu^viii—Pb—Eu^x	60.0
Pb—Eu—Euⁱⁱ	120.0	Eu^xii—Pb—Eu^x	180.0
O1ⁱ—Eu—Pbⁱⁱⁱ	90.0	Eu^xiii—Pb—Eu^x	120.0
O1—Eu—Pbⁱⁱⁱ	90.0	Eu^xi—Pb—Eu^xiv	60.0
Pb—Eu—Pbⁱⁱⁱ	180.0	Eu—Pb—Eu^xiv	90.0
Euⁱⁱ—Eu—Pbⁱⁱⁱ	60.0	Eu^viii—Pb—Eu^xiv	120.0
O1ⁱ—Eu—Eu^iv	45.0	Eu^xii—Pb—Eu^xiv	120.0
O1—Eu—Eu^iv	135.0	Eu^xiii—Pb—Eu^xiv	90.0
Pb—Eu—Eu^iv	60.0	Eu^x—Pb—Eu^xiv	60.0
Euⁱⁱ—Eu—Eu^iv	120.0	Eu^xi—Pb—Eu^xv	120.0
Pbⁱⁱⁱ—Eu—Eu^iv	120.0	Eu—Pb—Eu^xv	120.0
O1ⁱ—Eu—Eu^v	45.0	Eu^viii—Pb—Eu^xv	60.0
O1—Eu—Eu^v	135.0	Eu^xii—Pb—Eu^xv	90.0
Pb—Eu—Eu^v	60.0	Eu^xiii—Pb—Eu^xv	60.0
Euⁱⁱ—Eu—Eu^v	180.0	Eu^x—Pb—Eu^xv	90.0
Pbⁱⁱⁱ—Eu—Eu^v	120.0	Eu^xiv—Pb—Eu^xv	120.0
Eu^iv—Eu—Eu^v	60.0	Eu^xi—Pb—Eu^v	60.0
O1ⁱ—Eu—Eu^vi	135.0	Eu—Pb—Eu^v	60.0
O1—Eu—Eu^vi	45.0	Eu^viii—Pb—Eu^v	120.0
Pb—Eu—Eu^vi	120.0	Eu^xii—Pb—Eu^v	90.0
Euⁱⁱ—Eu—Eu^vi	60.0	Eu^xiii—Pb—Eu^v	120.0
Pbⁱⁱⁱ—Eu—Eu^vi	60.0	Eu^x—Pb—Eu^v	90.0
Eu^iv—Eu—Eu^vi	180.0	Eu^xiv—Pb—Eu^v	60.0
Eu^v—Eu—Eu^vi	120.0	Eu^xv—Pb—Eu^v	180.0
O1ⁱ—Eu—Eu^vii	45.0	Eu^xi—Pb—Eu^xvi	120.0
O1—Eu—Eu^vii	135.0	Eu—Pb—Eu^xvi	90.0
Pb—Eu—Eu^vii	120.0	Eu^viii—Pb—Eu^xvi	60.0
Euⁱⁱ—Eu—Eu^vii	90.0	Eu^xii—Pb—Eu^xvi	60.0
Pbⁱⁱⁱ—Eu—Eu^vii	60.0	Eu^xiii—Pb—Eu^xvi	90.0
Eu^iv—Eu—Eu^vii	60.0	Eu^x—Pb—Eu^xvi	120.0
Eu^v—Eu—Eu^vii	90.0	Eu^xiv—Pb—Eu^xvi	180.0
Eu^vi—Eu—Eu^vii	120.0	Eu^xv—Pb—Eu^xvi	60.0
O1ⁱ—Eu—Eu^viii	135.0	Eu^v—Pb—Eu^xvi	120.0
O1—Eu—Eu^viii	45.0	Eu^xi—Pb—Eu^iv	90.0
Pb—Eu—Eu^viii	60.0	Eu—Pb—Eu^iv	60.0
Euⁱⁱ—Eu—Eu^viii	60.0	Eu^viii—Pb—Eu^iv	90.0
Pbⁱⁱⁱ—Eu—Eu^viii	120.0	Eu^xii—Pb—Eu^iv	60.0
Eu^iv—Eu—Eu^viii	90.0	Eu^xiii—Pb—Eu^iv	120.0
Eu^v—Eu—Eu^viii	120.0	Eu^x—Pb—Eu^iv	120.0
Eu^vi—Eu—Eu^viii	90.0	Eu^xiv—Pb—Eu^iv	120.0
Eu^vii—Eu—Eu^viii	120.0	Eu^xv—Pb—Eu^iv	120.0
O1ⁱ—Eu—Eu^ix	45.0	Eu^v—Pb—Eu^iv	60.0
O1—Eu—Eu^ix	135.0	Eu^xvi—Pb—Eu^iv	60.0
Pb—Eu—Eu^ix	120.0	Eu^xi—Pb—Eu^xvii	90.0
Euⁱⁱ—Eu—Eu^ix	120.0	Eu—Pb—Eu^xvii	120.0
Pbⁱⁱⁱ—Eu—Eu^ix	60.0	Eu^viii—Pb—Eu^xvii	90.0
Eu^iv—Eu—Eu^ix	90.0	Eu^xii—Pb—Eu^xvii	120.0
Eu^v—Eu—Eu^ix	60.0	Eu^xiii—Pb—Eu^xvii	60.0
Eu^vi—Eu—Eu^ix	90.0	Eu^x—Pb—Eu^xvii	60.0
Eu^vii—Eu—Eu^ix	60.0	Eu^xiv—Pb—Eu^xvii	60.0
Eu^viii—Eu—Eu^ix	180.0	Eu^xv—Pb—Eu^xvii	60.0
O1ⁱ—Eu—Eu^x	135.0	Eu^v—Pb—Eu^xvii	120.0
O1—Eu—Eu^x	45.0	Eu^xvi—Pb—Eu^xvii	120.0
Pb—Eu—Eu^x	60.0	Eu^iv—Pb—Eu^xvii	180.0
Euⁱⁱ—Eu—Eu^x	90.0	Eu^viii—O1—Eu	90.0
Pbⁱⁱⁱ—Eu—Eu^x	120.0	Eu^viii—O1—Eu^xviii	90.0
Eu^iv—Eu—Eu^x	120.0	Eu—O1—Eu^xviii	180.0
Eu^v—Eu—Eu^x	90.0	Eu^viii—O1—Euⁱⁱ	90.0
Eu^vi—Eu—Eu^x	60.0	Eu—O1—Euⁱⁱ	90.0
Eu^vii—Eu—Eu^x	180.0	Eu^xviii—O1—Euⁱⁱ	90.0
Eu^viii—Eu—Eu^x	60.0	Eu^viii—O1—Eu^x	90.0
Eu^ix—Eu—Eu^x	120.0	Eu—O1—Eu^x	90.0
Eu^xi—Pb—Eu	120.0	Eu^xviii—O1—Eu^x	90.0
Eu^xi—Pb—Eu^viii	180.0	Euⁱⁱ—O1—Eu^x	180.0
Eu—Pb—Eu^viii	60.0	Eu^viii—O1—Eu^vi	180.0
Eu^xi—Pb—Eu^xii	60.0	Eu—O1—Eu^vi	90.0
Eu—Pb—Eu^xii	120.0	Eu^xviii—O1—Eu^vi	90.0
Eu^viii—Pb—Eu^xii	120.0	Euⁱⁱ—O1—Eu^vi	90.0
Eu^xi—Pb—Eu^xiii	60.0	Eu^x—O1—Eu^vi	90.0
Eu—Pb—Eu^xiii	180.0

(Ba3PbO_295K) top

Crystal data top

Ba₃PbO	Mo Kα radiation, λ = 0.71073 Å
M_r = 635.21	Cell parameters from 1270 reflections
Cubic, Pm3m	θ = 3.7–36.4°
a = 5.489 (7) Å	µ = 42.85 mm⁻¹
V = 165.4 (7) Å³	T = 295 K
Z = 1	Block, dark grey metallic
F(000) = 258	0.05 × 0.03 × 0.02 mm
D_x = 6.377 Mg m⁻³

Data collection top

SMART APEX II, Bruker AXS diffractometer	116 reflections with I > 2σ(I)
ωscan	R_int = 0.043
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 36.9°, θ_min = 3.7°
T_min = 0.134, T_max = 0.275	h = −9→9
3016 measured reflections	k = −9→9
117 independent reflections	l = −9→9

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.012	w = 1/[σ²(F_o²) + (0.0151P)² + 0.0671P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.033	(Δ/σ)_max < 0.001
S = 1.22	Δρ_max = 0.95 e Å⁻³
117 reflections	Δρ_min = −0.74 e Å⁻³
6 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.102 (4)

Special details top

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

	x	y	z	U_iso*/U_eq
Pb	0.5000	0.5000	0.5000	0.01680 (15)
Ba	0.5000	0.0000	0.0000	0.02499 (13)
O	0.0000	0.0000	0.0000	0.0154 (11)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Pb	0.01680 (15)	0.01680 (15)	0.01680 (15)	0.000	0.000	0.000
Ba	0.01372 (16)	0.03063 (15)	0.03063 (15)	0.000	0.000	0.000
O	0.0154 (11)	0.0154 (11)	0.0154 (11)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Pb—Baⁱ	3.882 (5)	Ba—Pb^xiii	3.882 (5)
Pb—Ba	3.882 (5)	Ba—Ba^x	3.882 (5)
Pb—Baⁱⁱ	3.882 (5)	Ba—Ba^xiv	3.882 (5)
Pb—Baⁱⁱⁱ	3.882 (5)	Ba—Ba^xv	3.882 (5)
Pb—Ba^iv	3.882 (5)	Ba—Ba^viii	3.882 (5)
Pb—Ba^v	3.882 (5)	Ba—Pb^xvi	3.882 (5)
Pb—Ba^vi	3.882 (5)	Ba—Ba^v	3.882 (5)
Pb—Ba^vii	3.882 (5)	Ba—Ba^xvii	3.882 (5)
Pb—Ba^viii	3.882 (5)	Ba—Ba^xviii	3.882 (5)
Pb—Ba^ix	3.882 (5)	O—Baⁱⁱ	2.745 (4)
Pb—Ba^x	3.882 (5)	O—Ba^xix	2.745 (4)
Pb—Ba^xi	3.882 (5)	O—Ba^xv	2.745 (4)
Ba—O^xii	2.745 (4)	O—Ba^v	2.745 (4)
Ba—O	2.745 (4)	O—Ba^xiv	2.745 (4)

Baⁱ—Pb—Ba	120.0	Pb—Ba—Ba^x	60.0
Baⁱ—Pb—Baⁱⁱ	180.0	Pb^xiii—Ba—Ba^x	120.0
Ba—Pb—Baⁱⁱ	60.0	O^xii—Ba—Ba^xiv	135.0
Baⁱ—Pb—Baⁱⁱⁱ	60.0	O—Ba—Ba^xiv	45.0
Ba—Pb—Baⁱⁱⁱ	120.0	Pb—Ba—Ba^xiv	120.0
Baⁱⁱ—Pb—Baⁱⁱⁱ	120.0	Pb^xiii—Ba—Ba^xiv	60.0
Baⁱ—Pb—Ba^iv	60.0	Ba^x—Ba—Ba^xiv	180.0
Ba—Pb—Ba^iv	180.0	O^xii—Ba—Ba^xv	135.0
Baⁱⁱ—Pb—Ba^iv	120.0	O—Ba—Ba^xv	45.0
Baⁱⁱⁱ—Pb—Ba^iv	60.0	Pb—Ba—Ba^xv	120.0
Baⁱ—Pb—Ba^v	120.0	Pb^xiii—Ba—Ba^xv	60.0
Ba—Pb—Ba^v	60.0	Ba^x—Ba—Ba^xv	120.0
Baⁱⁱ—Pb—Ba^v	60.0	Ba^xiv—Ba—Ba^xv	60.0
Baⁱⁱⁱ—Pb—Ba^v	180.0	O^xii—Ba—Ba^viii	45.0
Ba^iv—Pb—Ba^v	120.0	O—Ba—Ba^viii	135.0
Baⁱ—Pb—Ba^vi	60.0	Pb—Ba—Ba^viii	60.0
Ba—Pb—Ba^vi	90.0	Pb^xiii—Ba—Ba^viii	120.0
Baⁱⁱ—Pb—Ba^vi	120.0	Ba^x—Ba—Ba^viii	60.0
Baⁱⁱⁱ—Pb—Ba^vi	120.0	Ba^xiv—Ba—Ba^viii	120.0
Ba^iv—Pb—Ba^vi	90.0	Ba^xv—Ba—Ba^viii	180.0
Ba^v—Pb—Ba^vi	60.0	O^xii—Ba—Pb^xvi	90.0
Baⁱ—Pb—Ba^vii	120.0	O—Ba—Pb^xvi	90.0
Ba—Pb—Ba^vii	120.0	Pb—Ba—Pb^xvi	90.0
Baⁱⁱ—Pb—Ba^vii	60.0	Pb^xiii—Ba—Pb^xvi	90.0
Baⁱⁱⁱ—Pb—Ba^vii	90.0	Ba^x—Ba—Pb^xvi	120.0
Ba^iv—Pb—Ba^vii	60.0	Ba^xiv—Ba—Pb^xvi	60.0
Ba^v—Pb—Ba^vii	90.0	Ba^xv—Ba—Pb^xvi	120.0
Ba^vi—Pb—Ba^vii	120.0	Ba^viii—Ba—Pb^xvi	60.0
Baⁱ—Pb—Ba^viii	60.0	O^xii—Ba—Ba^v	135.0
Ba—Pb—Ba^viii	60.0	O—Ba—Ba^v	45.0
Baⁱⁱ—Pb—Ba^viii	120.0	Pb—Ba—Ba^v	60.0
Baⁱⁱⁱ—Pb—Ba^viii	90.0	Pb^xiii—Ba—Ba^v	120.0
Ba^iv—Pb—Ba^viii	120.0	Ba^x—Ba—Ba^v	120.0
Ba^v—Pb—Ba^viii	90.0	Ba^xiv—Ba—Ba^v	60.0
Ba^vi—Pb—Ba^viii	60.0	Ba^xv—Ba—Ba^v	90.0
Ba^vii—Pb—Ba^viii	180.0	Ba^viii—Ba—Ba^v	90.0
Baⁱ—Pb—Ba^ix	120.0	Pb^xvi—Ba—Ba^v	60.0
Ba—Pb—Ba^ix	90.0	O^xii—Ba—Ba^xvii	45.0
Baⁱⁱ—Pb—Ba^ix	60.0	O—Ba—Ba^xvii	135.0
Baⁱⁱⁱ—Pb—Ba^ix	60.0	Pb—Ba—Ba^xvii	120.0
Ba^iv—Pb—Ba^ix	90.0	Pb^xiii—Ba—Ba^xvii	60.0
Ba^v—Pb—Ba^ix	120.0	Ba^x—Ba—Ba^xvii	60.0
Ba^vi—Pb—Ba^ix	180.0	Ba^xiv—Ba—Ba^xvii	120.0
Ba^vii—Pb—Ba^ix	60.0	Ba^xv—Ba—Ba^xvii	90.0
Ba^viii—Pb—Ba^ix	120.0	Ba^viii—Ba—Ba^xvii	90.0
Baⁱ—Pb—Ba^x	90.0	Pb^xvi—Ba—Ba^xvii	120.0
Ba—Pb—Ba^x	60.0	Ba^v—Ba—Ba^xvii	180.0
Baⁱⁱ—Pb—Ba^x	90.0	O^xii—Ba—Ba^xviii	45.0
Baⁱⁱⁱ—Pb—Ba^x	60.0	O—Ba—Ba^xviii	135.0
Ba^iv—Pb—Ba^x	120.0	Pb—Ba—Ba^xviii	120.0
Ba^v—Pb—Ba^x	120.0	Pb^xiii—Ba—Ba^xviii	60.0
Ba^vi—Pb—Ba^x	120.0	Ba^x—Ba—Ba^xviii	90.0
Ba^vii—Pb—Ba^x	120.0	Ba^xiv—Ba—Ba^xviii	90.0
Ba^viii—Pb—Ba^x	60.0	Ba^xv—Ba—Ba^xviii	120.0
Ba^ix—Pb—Ba^x	60.0	Ba^viii—Ba—Ba^xviii	60.0
Baⁱ—Pb—Ba^xi	90.0	Pb^xvi—Ba—Ba^xviii	60.0
Ba—Pb—Ba^xi	120.0	Ba^v—Ba—Ba^xviii	120.0
Baⁱⁱ—Pb—Ba^xi	90.0	Ba^xvii—Ba—Ba^xviii	60.0
Baⁱⁱⁱ—Pb—Ba^xi	120.0	Baⁱⁱ—O—Ba	90.0
Ba^iv—Pb—Ba^xi	60.0	Baⁱⁱ—O—Ba^xix	90.0
Ba^v—Pb—Ba^xi	60.0	Ba—O—Ba^xix	180.0
Ba^vi—Pb—Ba^xi	60.0	Baⁱⁱ—O—Ba^xv	90.0
Ba^vii—Pb—Ba^xi	60.0	Ba—O—Ba^xv	90.0
Ba^viii—Pb—Ba^xi	120.0	Ba^xix—O—Ba^xv	90.0
Ba^ix—Pb—Ba^xi	120.0	Baⁱⁱ—O—Ba^v	90.0
Ba^x—Pb—Ba^xi	180.0	Ba—O—Ba^v	90.0
O^xii—Ba—O	180.0	Ba^xix—O—Ba^v	90.0
O^xii—Ba—Pb	90.0	Ba^xv—O—Ba^v	180.0
O—Ba—Pb	90.0	Baⁱⁱ—O—Ba^xiv	180.0
O^xii—Ba—Pb^xiii	90.0	Ba—O—Ba^xiv	90.0
O—Ba—Pb^xiii	90.0	Ba^xix—O—Ba^xiv	90.0
Pb—Ba—Pb^xiii	180.0	Ba^xv—O—Ba^xiv	90.0
O^xii—Ba—Ba^x	45.0	Ba^v—O—Ba^xiv	90.0
O—Ba—Ba^x	135.0

(Eu3SiO_100K) top

Crystal data top

Eu₃SiO	D_x = 6.761 Mg m⁻³
M_r = 499.97	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbnm	Cell parameters from 8655 reflections
a = 7.0138 (7) Å	θ = 2.9–36.4°
b = 7.0383 (7) Å	µ = 37.90 mm⁻¹
c = 9.9501 (10) Å	T = 100 K
V = 491.19 (9) Å³	Block, grey
Z = 4	0.28 × 0.25 × 0.07 mm
F(000) = 844

Data collection top

SMART APEX II, Bruker AXS diffractometer	3386 reflections with I > 2σ(I)
ωscan	R_int = 0.078
Absorption correction: multi-scan Sheldrick, G. M. (2012a) TWINABS - Bruker AXS area detector scaling and absorption for twinned crystals, Version 2012/1, University of Göttingen. Germany.	θ_max = 36.4°, θ_min = 3.6°
T_min = 0.031, T_max = 0.166	h = 0→11
13755 measured reflections	k = 0→11
3442 independent reflections	l = 0→16

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.049	w = 1/[σ²(F_o²) + (0.0818P)² + 15.1882P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.140	(Δ/σ)_max < 0.001
S = 1.13	Δρ_max = 6.54 e Å⁻³
3442 reflections	Δρ_min = −4.35 e Å⁻³
30 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.0096 (10)

Special details top

Refinement. Refined as a 2-component twin.

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

	x	y	z	U_iso*/U_eq
Eu1	−0.06364 (10)	−0.00956 (10)	0.2500	0.00539 (18)
Eu2	0.21721 (7)	0.28226 (7)	0.03310 (5)	0.00545 (17)
Si	0.4941 (6)	0.0256 (6)	0.2500	0.0064 (6)
O	0.0000	0.0000	0.0000	0.0054 (14)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Eu1	0.0049 (3)	0.0071 (3)	0.0041 (3)	0.00008 (19)	0.000	0.000
Eu2	0.0046 (3)	0.0048 (3)	0.0070 (3)	−0.00115 (12)	0.00028 (12)	−0.00024 (13)
Si	0.0058 (15)	0.0058 (15)	0.0076 (17)	−0.0024 (12)	0.000	0.000
O	0.007 (4)	0.005 (4)	0.004 (4)	0.000 (3)	0.002 (3)	−0.003 (3)

Geometric parameters (Å, º) top

Eu1—Oⁱ	2.5281 (3)	Eu2—Eu2ⁱⁱⁱ	3.5491 (4)
Eu1—O	2.5281 (3)	Eu2—Eu2^x	3.5491 (4)
Eu1—Siⁱⁱ	3.112 (4)	Eu2—Eu1^x	3.5649 (8)
Eu1—Siⁱⁱⁱ	3.308 (4)	Eu2—Eu1^vi	3.5748 (7)
Eu1—Eu2^iv	3.5649 (8)	Eu2—Eu1^ix	3.5856 (7)
Eu1—Eu2ⁱⁱⁱ	3.5649 (8)	Eu2—Eu2^ix	3.5970 (4)
Eu1—Eu2^v	3.5716 (8)	Si—Eu1^xi	3.112 (4)
Eu1—Eu2	3.5716 (8)	Si—Eu2ⁱⁱⁱ	3.129 (3)
Eu1—Eu2^vi	3.5748 (7)	Si—Eu2^iv	3.129 (3)
Eu1—Eu2ⁱ	3.5748 (7)	Si—Eu1^x	3.308 (4)
Eu1—Eu2^vii	3.5856 (7)	Si—Eu2^v	3.420 (3)
Eu1—Eu2^viii	3.5856 (7)	Si—Eu2^xii	3.494 (3)
Eu2—O	2.5251 (5)	Si—Eu2^ix	3.494 (3)
Eu2—O^ix	2.5280 (5)	O—Eu2^vi	2.5251 (5)
Eu2—Si^x	3.129 (3)	O—Eu2ⁱⁱⁱ	2.5280 (5)
Eu2—Si	3.420 (3)	O—Eu2^viii	2.5280 (5)
Eu2—Si^viii	3.494 (3)	O—Eu1^vi	2.5281 (3)

Oⁱ—Eu1—O	159.43 (3)	O^ix—Eu2—Eu1^x	45.167 (12)
Oⁱ—Eu1—Siⁱⁱ	100.013 (16)	Si^x—Eu2—Eu1^x	71.36 (8)
O—Eu1—Siⁱⁱ	100.013 (16)	Si—Eu2—Eu1^x	56.49 (7)
Oⁱ—Eu1—Siⁱⁱⁱ	90.02 (2)	Si^viii—Eu2—Eu1^x	129.35 (7)
O—Eu1—Siⁱⁱⁱ	90.02 (2)	Eu2ⁱⁱⁱ—Eu2—Eu1^x	108.62 (2)
Siⁱⁱ—Eu1—Siⁱⁱⁱ	103.03 (12)	Eu2^x—Eu2—Eu1^x	60.271 (16)
Oⁱ—Eu1—Eu2^iv	45.165 (12)	O—Eu2—Eu1	45.059 (12)
O—Eu1—Eu2^iv	119.10 (2)	O^ix—Eu2—Eu1	149.32 (2)
Siⁱⁱ—Eu1—Eu2^iv	135.41 (4)	Si^x—Eu2—Eu1	68.69 (8)
Siⁱⁱⁱ—Eu1—Eu2^iv	59.54 (5)	Si—Eu2—Eu1	68.17 (7)
Oⁱ—Eu1—Eu2ⁱⁱⁱ	119.10 (2)	Si^viii—Eu2—Eu1	117.56 (7)
O—Eu1—Eu2ⁱⁱⁱ	45.165 (12)	Eu2ⁱⁱⁱ—Eu2—Eu1	60.084 (16)
Siⁱⁱ—Eu1—Eu2ⁱⁱⁱ	135.41 (4)	Eu2^x—Eu2—Eu1	129.918 (18)
Siⁱⁱⁱ—Eu1—Eu2ⁱⁱⁱ	59.54 (5)	Eu1^x—Eu2—Eu1	104.267 (18)
Eu2^iv—Eu1—Eu2ⁱⁱⁱ	74.52 (2)	O—Eu2—Eu1^vi	45.009 (13)
Oⁱ—Eu1—Eu2^v	44.991 (13)	O^ix—Eu2—Eu1^vi	117.339 (19)
O—Eu1—Eu2^v	118.81 (2)	Si^x—Eu2—Eu1^vi	134.00 (7)
Siⁱⁱ—Eu1—Eu2^v	120.27 (6)	Si—Eu2—Eu1^vi	112.63 (6)
Siⁱⁱⁱ—Eu1—Eu2^v	119.18 (5)	Si^viii—Eu2—Eu1^vi	55.79 (7)
Eu2^iv—Eu1—Eu2^v	59.644 (12)	Eu2ⁱⁱⁱ—Eu2—Eu1^vi	60.439 (14)
Eu2ⁱⁱⁱ—Eu1—Eu2^v	103.08 (2)	Eu2^x—Eu2—Eu1^vi	124.852 (14)
Oⁱ—Eu1—Eu2	118.81 (2)	Eu1^x—Eu2—Eu1^vi	154.57 (2)
O—Eu1—Eu2	44.991 (13)	Eu1—Eu2—Eu1^vi	90.068 (14)
Siⁱⁱ—Eu1—Eu2	120.27 (6)	O—Eu2—Eu1^ix	120.48 (2)
Siⁱⁱⁱ—Eu1—Eu2	119.18 (5)	O^ix—Eu2—Eu1^ix	44.836 (12)
Eu2^iv—Eu1—Eu2	103.08 (2)	Si^x—Eu2—Eu1^ix	120.05 (7)
Eu2ⁱⁱⁱ—Eu1—Eu2	59.644 (12)	Si—Eu2—Eu1^ix	119.21 (6)
Eu2^v—Eu1—Eu2	74.35 (2)	Si^viii—Eu2—Eu1^ix	52.12 (7)
Oⁱ—Eu1—Eu2^vi	147.44 (3)	Eu2ⁱⁱⁱ—Eu2—Eu1^ix	112.758 (17)
O—Eu1—Eu2^vi	44.941 (12)	Eu2^x—Eu2—Eu1^ix	60.135 (14)
Siⁱⁱ—Eu1—Eu2^vi	75.07 (5)	Eu1^x—Eu2—Eu1^ix	90.002 (14)
Siⁱⁱⁱ—Eu1—Eu2^vi	60.88 (4)	Eu1—Eu2—Eu1^ix	165.399 (19)
Eu2^iv—Eu1—Eu2^vi	117.50 (2)	Eu1^vi—Eu2—Eu1^ix	75.504 (16)
Eu2ⁱⁱⁱ—Eu1—Eu2^vi	60.504 (10)	O—Eu2—Eu2^ix	117.71 (2)
Eu2^v—Eu1—Eu2^vi	162.01 (2)	O^ix—Eu2—Eu2^ix	44.583 (11)
Eu2—Eu1—Eu2^vi	89.931 (14)	Si^x—Eu2—Eu2^ix	131.10 (8)
Oⁱ—Eu1—Eu2ⁱ	44.941 (12)	Si—Eu2—Eu2^ix	59.68 (6)
O—Eu1—Eu2ⁱ	147.44 (3)	Si^viii—Eu2—Eu2^ix	109.74 (7)
Siⁱⁱ—Eu1—Eu2ⁱ	75.07 (5)	Eu2ⁱⁱⁱ—Eu2—Eu2^ix	75.43 (2)
Siⁱⁱⁱ—Eu1—Eu2ⁱ	60.88 (4)	Eu2^x—Eu2—Eu2^ix	89.93 (2)
Eu2^iv—Eu1—Eu2ⁱ	60.504 (10)	Eu1^x—Eu2—Eu2^ix	59.884 (16)
Eu2ⁱⁱⁱ—Eu1—Eu2ⁱ	117.50 (2)	Eu1—Eu2—Eu2^ix	125.15 (3)
Eu2^v—Eu1—Eu2ⁱ	89.931 (14)	Eu1^vi—Eu2—Eu2^ix	94.69 (2)
Eu2—Eu1—Eu2ⁱ	162.01 (2)	Eu1^ix—Eu2—Eu2^ix	59.638 (19)
Eu2^vi—Eu1—Eu2ⁱ	103.99 (2)	Eu1^xi—Si—Eu2ⁱⁱⁱ	115.39 (11)
Oⁱ—Eu1—Eu2^vii	44.833 (12)	Eu1^xi—Si—Eu2^iv	115.39 (11)
O—Eu1—Eu2^vii	146.80 (3)	Eu2ⁱⁱⁱ—Si—Eu2^iv	87.23 (11)
Siⁱⁱ—Eu1—Eu2^vii	62.43 (4)	Eu1^xi—Si—Eu1^x	86.09 (10)
Siⁱⁱⁱ—Eu1—Eu2^vii	120.30 (3)	Eu2ⁱⁱⁱ—Si—Eu1^x	127.68 (9)
Eu2^iv—Eu1—Eu2^vii	89.998 (13)	Eu2^iv—Si—Eu1^x	127.68 (9)
Eu2ⁱⁱⁱ—Eu1—Eu2^vii	162.02 (2)	Eu1^xi—Si—Eu2	127.46 (9)
Eu2^v—Eu1—Eu2^vii	60.340 (9)	Eu2ⁱⁱⁱ—Si—Eu2	65.46 (5)
Eu2—Eu1—Eu2^vii	117.04 (2)	Eu2^iv—Si—Eu2	117.09 (13)
Eu2^vi—Eu1—Eu2^vii	136.84 (2)	Eu1^x—Si—Eu2	63.97 (7)
Eu2ⁱ—Eu1—Eu2^vii	59.426 (11)	Eu1^xi—Si—Eu2^v	127.46 (9)
Oⁱ—Eu1—Eu2^viii	146.80 (3)	Eu2ⁱⁱⁱ—Si—Eu2^v	117.09 (13)
O—Eu1—Eu2^viii	44.833 (12)	Eu2^iv—Si—Eu2^v	65.46 (5)
Siⁱⁱ—Eu1—Eu2^viii	62.43 (4)	Eu1^x—Si—Eu2^v	63.97 (7)
Siⁱⁱⁱ—Eu1—Eu2^viii	120.30 (3)	Eu2—Si—Eu2^v	78.26 (9)
Eu2^iv—Eu1—Eu2^viii	162.02 (2)	Eu1^xi—Si—Eu2^xii	65.45 (7)
Eu2ⁱⁱⁱ—Eu1—Eu2^viii	89.998 (13)	Eu2ⁱⁱⁱ—Si—Eu2^xii	168.53 (12)
Eu2^v—Eu1—Eu2^viii	117.04 (2)	Eu2^iv—Si—Eu2^xii	82.410 (16)
Eu2—Eu1—Eu2^viii	60.340 (10)	Eu1^x—Si—Eu2^xii	63.34 (6)
Eu2^vi—Eu1—Eu2^viii	59.426 (11)	Eu2—Si—Eu2^xii	123.96 (12)
Eu2ⁱ—Eu1—Eu2^viii	136.84 (2)	Eu2^v—Si—Eu2^xii	62.69 (4)
Eu2^vii—Eu1—Eu2^viii	103.55 (2)	Eu1^xi—Si—Eu2^ix	65.45 (7)
O—Eu2—O^ix	158.95 (2)	Eu2ⁱⁱⁱ—Si—Eu2^ix	82.410 (16)
O—Eu2—Si^x	103.58 (8)	Eu2^iv—Si—Eu2^ix	168.53 (12)
O^ix—Eu2—Si^x	97.46 (8)	Eu1^x—Si—Eu2^ix	63.34 (6)
O—Eu2—Si	90.54 (7)	Eu2—Si—Eu2^ix	62.68 (4)
O^ix—Eu2—Si	87.53 (7)	Eu2^v—Si—Eu2^ix	123.96 (12)
Si^x—Eu2—Si	97.06 (7)	Eu2^xii—Si—Eu2^ix	107.43 (11)
O—Eu2—Si^viii	85.94 (7)	Eu2^vi—O—Eu2	180.0
O^ix—Eu2—Si^viii	90.67 (7)	Eu2^vi—O—Eu2ⁱⁱⁱ	90.768 (9)
Si^x—Eu2—Si^viii	97.589 (17)	Eu2—O—Eu2ⁱⁱⁱ	89.231 (9)
Si—Eu2—Si^viii	165.35 (7)	Eu2^vi—O—Eu2^viii	89.232 (9)
O—Eu2—Eu2ⁱⁱⁱ	45.418 (11)	Eu2—O—Eu2^viii	90.769 (9)
O^ix—Eu2—Eu2ⁱⁱⁱ	119.96 (2)	Eu2ⁱⁱⁱ—O—Eu2^viii	180.000 (18)
Si^x—Eu2—Eu2ⁱⁱⁱ	127.17 (7)	Eu2^vi—O—Eu1^vi	89.95 (2)
Si—Eu2—Eu2ⁱⁱⁱ	53.31 (6)	Eu2—O—Eu1^vi	90.05 (2)
Si^viii—Eu2—Eu2ⁱⁱⁱ	116.22 (7)	Eu2ⁱⁱⁱ—O—Eu1^vi	90.33 (2)
O—Eu2—Eu2^x	149.13 (3)	Eu2^viii—O—Eu1^vi	89.67 (2)
O^ix—Eu2—Eu2^x	45.350 (13)	Eu2^vi—O—Eu1	90.05 (2)
Si^x—Eu2—Eu2^x	61.22 (8)	Eu2—O—Eu1	89.95 (2)
Si—Eu2—Eu2^x	116.76 (7)	Eu2ⁱⁱⁱ—O—Eu1	89.67 (2)
Si^viii—Eu2—Eu2^x	70.99 (7)	Eu2^viii—O—Eu1	90.33 (2)
Eu2ⁱⁱⁱ—Eu2—Eu2^x	165.11 (3)	Eu1^vi—O—Eu1	180.00 (3)
O—Eu2—Eu1^x	144.44 (2)

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

(Ca3SiO_100K) top

Crystal data top

Ca₃SiO	D_x = 2.620 Mg m⁻³
M_r = 164.33	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbnm	Cell parameters from 759 reflections
a = 6.660 (2) Å	θ = 4.3–34.7°
b = 6.646 (2) Å	µ = 4.05 mm⁻¹
c = 9.411 (3) Å	T = 100 K
V = 416.5 (2) Å³	Block, grey
Z = 4	0.02 × 0.02 × 0.01 mm
F(000) = 328

Data collection top

SMART APEX I, Bruker AXS diffractometer	818 reflections with I > 2σ(I)
ωscan	R_int = 0.073
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 35.2°, θ_min = 2.2°
T_min = 0.188, T_max = 0.272	h = −10→10
6539 measured reflections	k = −10→10
1020 independent reflections	l = −15→14

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F² > 2σ(F²)] = 0.071	Secondary atom site location: difference Fourier map
wR(F²) = 0.196	w = 1/[σ²(F_o²) + (0.0608P)² + 5.6205P] where P = (F_o² + 2F_c²)/3
S = 1.10	(Δ/σ)_max < 0.001
1020 reflections	Δρ_max = 2.11 e Å⁻³
29 parameters	Δρ_min = −1.46 e Å⁻³

Special details top

Refinement. Refined as a 2-component twin.

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

	x	y	z	U_iso*/U_eq
Ca1	−0.0323 (2)	−0.0010 (2)	0.2500	0.0090 (3)
Ca2	0.23856 (15)	0.26138 (15)	0.01633 (11)	0.0114 (3)
Si	0.4972 (3)	0.0036 (3)	0.2500	0.0062 (4)
O	0.0000	0.0000	0.0000	0.0061 (8)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ca1	0.0064 (6)	0.0137 (7)	0.0069 (5)	−0.0004 (4)	0.000	0.000
Ca2	0.0114 (4)	0.0106 (5)	0.0120 (4)	−0.0053 (3)	−0.0004 (3)	0.0002 (3)
Si	0.0063 (7)	0.0064 (8)	0.0058 (7)	−0.0004 (5)	0.000	0.000
O	0.0080 (19)	0.009 (2)	0.0016 (17)	0.0014 (16)	0.0007 (14)	−0.0002 (12)

Geometric parameters (Å, º) top

Ca1—Oⁱ	2.3625 (8)	Ca2—Ca1^x	3.3402 (16)
Ca1—O	2.3625 (8)	Ca2—Ca1^viii	3.3414 (15)
Ca1—Siⁱⁱ	3.134 (3)	Ca2—Ca2^ix	3.3475 (12)
Ca1—Siⁱⁱⁱ	3.301 (3)	Ca2—Ca2^vi	3.3475 (12)
Ca1—Ca2^iv	3.3360 (16)	Si—Ca1^xi	3.134 (3)
Ca1—Ca2	3.3360 (16)	Si—Ca2ⁱⁱⁱ	3.1452 (18)
Ca1—Ca2^v	3.3388 (15)	Si—Ca2^vii	3.1452 (18)
Ca1—Ca2^vi	3.3388 (15)	Si—Ca2^iv	3.2769 (18)
Ca1—Ca2^vii	3.3402 (16)	Si—Ca1^x	3.301 (3)
Ca1—Ca2ⁱⁱⁱ	3.3402 (16)	Si—Ca1ⁱⁱⁱ	3.361 (3)
Ca1—Ca2^viii	3.3414 (15)	Si—Ca2^xii	3.3625 (17)
Ca1—Ca2ⁱ	3.3414 (15)	Si—Ca2^ix	3.3625 (17)
Ca2—O	2.3591 (11)	Si—Ca2^xiii	3.5327 (18)
Ca2—O^ix	2.3602 (11)	Si—Ca2^xiv	3.5327 (18)
Ca2—Si^x	3.1452 (18)	O—Ca2^viii	2.3591 (11)
Ca2—Si	3.2769 (18)	O—Ca2ⁱⁱⁱ	2.3602 (11)
Ca2—Ca2^x	3.3265 (11)	O—Ca2^vi	2.3602 (11)
Ca2—Ca2ⁱⁱⁱ	3.3265 (12)	O—Ca1^viii	2.3625 (8)
Ca2—Ca1^ix	3.3388 (15)

Oⁱ—Ca1—O	169.56 (7)	Ca2ⁱⁱⁱ—Ca2—Ca1^viii	60.10 (3)
Oⁱ—Ca1—Siⁱⁱ	95.22 (3)	Ca1—Ca2—Ca1^viii	90.08 (3)
O—Ca1—Siⁱⁱ	95.22 (3)	Ca1^ix—Ca2—Ca1^viii	82.64 (4)
Oⁱ—Ca1—Siⁱⁱⁱ	89.79 (3)	Ca1^x—Ca2—Ca1^viii	168.40 (6)
O—Ca1—Siⁱⁱⁱ	89.79 (3)	O—Ca2—Ca2^ix	129.10 (5)
Siⁱⁱ—Ca1—Siⁱⁱⁱ	94.61 (6)	O^ix—Ca2—Ca2^ix	44.81 (3)
Oⁱ—Ca1—Ca2^iv	45.00 (3)	Si^x—Ca2—Ca2^ix	125.72 (6)
O—Ca1—Ca2^iv	127.29 (5)	Si—Ca2—Ca2^ix	60.99 (4)
Siⁱⁱ—Ca1—Ca2^iv	122.38 (4)	Ca2^x—Ca2—Ca2^ix	89.97 (5)
Siⁱⁱⁱ—Ca1—Ca2^iv	118.89 (4)	Ca2ⁱⁱⁱ—Ca2—Ca2^ix	84.80 (5)
Oⁱ—Ca1—Ca2	127.29 (5)	Ca1—Ca2—Ca2^ix	125.08 (5)
O—Ca1—Ca2	45.00 (3)	Ca1^ix—Ca2—Ca2^ix	59.86 (4)
Siⁱⁱ—Ca1—Ca2	122.38 (4)	Ca1^x—Ca2—Ca2^ix	59.95 (4)
Siⁱⁱⁱ—Ca1—Ca2	118.89 (4)	Ca1^viii—Ca2—Ca2^ix	108.47 (5)
Ca2^iv—Ca1—Ca2	82.48 (5)	O—Ca2—Ca2^vi	44.83 (3)
Oⁱ—Ca1—Ca2^v	44.98 (3)	O^ix—Ca2—Ca2^vi	139.31 (5)
O—Ca1—Ca2^v	141.99 (6)	Si^x—Ca2—Ca2^vi	65.84 (5)
Siⁱⁱ—Ca1—Ca2^v	62.50 (3)	Si—Ca2—Ca2^vi	124.12 (6)
Siⁱⁱⁱ—Ca1—Ca2^v	120.54 (4)	Ca2^x—Ca2—Ca2^vi	95.20 (5)
Ca2^iv—Ca1—Ca2^v	60.20 (3)	Ca2ⁱⁱⁱ—Ca2—Ca2^vi	90.03 (5)
Ca2—Ca1—Ca2^v	119.52 (5)	Ca1—Ca2—Ca2^vi	59.94 (4)
Oⁱ—Ca1—Ca2^vi	141.99 (6)	Ca1^ix—Ca2—Ca2^vi	114.04 (5)
O—Ca1—Ca2^vi	44.98 (3)	Ca1^x—Ca2—Ca2^vi	131.63 (5)
Siⁱⁱ—Ca1—Ca2^vi	62.50 (3)	Ca1^viii—Ca2—Ca2^vi	59.92 (4)
Siⁱⁱⁱ—Ca1—Ca2^vi	120.54 (4)	Ca2^ix—Ca2—Ca2^vi	168.26 (7)
Ca2^iv—Ca1—Ca2^vi	119.52 (5)	Ca1^xi—Si—Ca2ⁱⁱⁱ	119.62 (5)
Ca2—Ca1—Ca2^vi	60.20 (3)	Ca1^xi—Si—Ca2^vii	119.62 (5)
Ca2^v—Ca1—Ca2^vi	97.30 (5)	Ca2ⁱⁱⁱ—Si—Ca2^vii	88.72 (7)
Oⁱ—Ca1—Ca2^vii	44.96 (3)	Ca1^xi—Si—Ca2^iv	122.05 (5)
O—Ca1—Ca2^vii	127.13 (6)	Ca2ⁱⁱⁱ—Si—Ca2^iv	118.32 (7)
Siⁱⁱ—Ca1—Ca2^vii	126.17 (4)	Ca2^vii—Si—Ca2^iv	62.35 (4)
Siⁱⁱⁱ—Ca1—Ca2^vii	59.13 (4)	Ca1^xi—Si—Ca2	122.05 (5)
Ca2^iv—Ca1—Ca2^vii	59.77 (3)	Ca2ⁱⁱⁱ—Si—Ca2	62.35 (4)
Ca2—Ca1—Ca2^vii	111.38 (5)	Ca2^vii—Si—Ca2	118.32 (7)
Ca2^v—Ca1—Ca2^vii	89.94 (3)	Ca2^iv—Si—Ca2	84.30 (6)
Ca2^vi—Ca1—Ca2^vii	170.92 (4)	Ca1^xi—Si—Ca1^x	86.50 (6)
Oⁱ—Ca1—Ca2ⁱⁱⁱ	127.13 (6)	Ca2ⁱⁱⁱ—Si—Ca1^x	123.08 (5)
O—Ca1—Ca2ⁱⁱⁱ	44.96 (3)	Ca2^vii—Si—Ca1^x	123.08 (5)
Siⁱⁱ—Ca1—Ca2ⁱⁱⁱ	126.17 (4)	Ca2^iv—Si—Ca1^x	61.03 (4)
Siⁱⁱⁱ—Ca1—Ca2ⁱⁱⁱ	59.13 (4)	Ca2—Si—Ca1^x	61.03 (4)
Ca2^iv—Ca1—Ca2ⁱⁱⁱ	111.38 (5)	Ca1^xi—Si—Ca1ⁱⁱⁱ	85.46 (6)
Ca2—Ca1—Ca2ⁱⁱⁱ	59.77 (3)	Ca2ⁱⁱⁱ—Si—Ca1ⁱⁱⁱ	61.58 (4)
Ca2^v—Ca1—Ca2ⁱⁱⁱ	170.92 (4)	Ca2^vii—Si—Ca1ⁱⁱⁱ	61.58 (4)
Ca2^vi—Ca1—Ca2ⁱⁱⁱ	89.94 (3)	Ca2^iv—Si—Ca1ⁱⁱⁱ	123.92 (5)
Ca2^vii—Ca1—Ca2ⁱⁱⁱ	82.35 (5)	Ca2—Si—Ca1ⁱⁱⁱ	123.92 (5)
Oⁱ—Ca1—Ca2^viii	141.79 (6)	Ca1^x—Si—Ca1ⁱⁱⁱ	171.96 (9)
O—Ca1—Ca2^viii	44.91 (3)	Ca1^xi—Si—Ca2^xii	61.73 (4)
Siⁱⁱ—Ca1—Ca2^viii	66.04 (4)	Ca2ⁱⁱⁱ—Si—Ca2^xii	176.02 (5)
Siⁱⁱⁱ—Ca1—Ca2^viii	60.82 (3)	Ca2^vii—Si—Ca2^xii	87.43 (3)
Ca2^iv—Ca1—Ca2^viii	170.92 (4)	Ca2^iv—Si—Ca2^xii	60.54 (3)
Ca2—Ca1—Ca2^viii	89.92 (3)	Ca2—Si—Ca2^xii	120.57 (6)
Ca2^v—Ca1—Ca2^viii	128.47 (5)	Ca1^x—Si—Ca2^xii	60.18 (4)
Ca2^vi—Ca1—Ca2^viii	59.73 (3)	Ca1ⁱⁱⁱ—Si—Ca2^xii	115.48 (5)
Ca2^vii—Ca1—Ca2^viii	119.32 (5)	Ca1^xi—Si—Ca2^ix	61.73 (4)
Ca2ⁱⁱⁱ—Ca1—Ca2^viii	60.13 (3)	Ca2ⁱⁱⁱ—Si—Ca2^ix	87.43 (3)
Oⁱ—Ca1—Ca2ⁱ	44.91 (3)	Ca2^vii—Si—Ca2^ix	176.02 (5)
O—Ca1—Ca2ⁱ	141.79 (6)	Ca2^iv—Si—Ca2^ix	120.57 (6)
Siⁱⁱ—Ca1—Ca2ⁱ	66.04 (4)	Ca2—Si—Ca2^ix	60.54 (3)
Siⁱⁱⁱ—Ca1—Ca2ⁱ	60.82 (3)	Ca1^x—Si—Ca2^ix	60.18 (4)
Ca2^iv—Ca1—Ca2ⁱ	89.92 (3)	Ca1ⁱⁱⁱ—Si—Ca2^ix	115.48 (5)
Ca2—Ca1—Ca2ⁱ	170.92 (4)	Ca2^xii—Si—Ca2^ix	96.39 (6)
Ca2^v—Ca1—Ca2ⁱ	59.73 (3)	Ca1^xi—Si—Ca1	178.96 (8)
Ca2^vi—Ca1—Ca2ⁱ	128.47 (5)	Ca2ⁱⁱⁱ—Si—Ca1	59.76 (4)
Ca2^vii—Ca1—Ca2ⁱ	60.13 (3)	Ca2^vii—Si—Ca1	59.76 (4)
Ca2ⁱⁱⁱ—Ca1—Ca2ⁱ	119.32 (5)	Ca2^iv—Si—Ca1	58.59 (4)
Ca2^viii—Ca1—Ca2ⁱ	97.20 (6)	Ca2—Si—Ca1	58.59 (4)
O—Ca2—O^ix	170.89 (5)	Ca1^x—Si—Ca1	94.55 (6)
O—Ca2—Si^x	94.95 (5)	Ca1ⁱⁱⁱ—Si—Ca1	93.49 (6)
O^ix—Ca2—Si^x	94.01 (5)	Ca2^xii—Si—Ca1	118.82 (5)
O—Ca2—Si	90.73 (5)	Ca2^ix—Si—Ca1	118.82 (5)
O^ix—Ca2—Si	90.41 (5)	Ca1^xi—Si—Ca2^xiii	59.80 (4)
Si^x—Ca2—Si	93.48 (5)	Ca2ⁱⁱⁱ—Si—Ca2^xiii	59.83 (3)
O—Ca2—Ca2^x	140.03 (5)	Ca2^vii—Si—Ca2^xiii	119.32 (6)
O^ix—Ca2—Ca2^x	45.17 (3)	Ca2^iv—Si—Ca2^xiii	176.96 (5)
Si^x—Ca2—Ca2^x	60.77 (4)	Ca2—Si—Ca2^xiii	92.66 (3)
Si—Ca2—Ca2^x	119.88 (4)	Ca1^x—Si—Ca2^xiii	117.51 (5)
O—Ca2—Ca2ⁱⁱⁱ	45.19 (3)	Ca1ⁱⁱⁱ—Si—Ca2^xiii	57.87 (4)
O^ix—Ca2—Ca2ⁱⁱⁱ	129.60 (5)	Ca2^xii—Si—Ca2^xiii	121.48 (7)
Si^x—Ca2—Ca2ⁱⁱⁱ	122.29 (4)	Ca2^ix—Si—Ca2^xiii	57.63 (3)
Si—Ca2—Ca2ⁱⁱⁱ	56.88 (4)	Ca1—Si—Ca2^xiii	119.60 (5)
Ca2^x—Ca2—Ca2ⁱⁱⁱ	174.75 (7)	Ca1^xi—Si—Ca2^xiv	59.80 (4)
O—Ca2—Ca1	45.09 (3)	Ca2ⁱⁱⁱ—Si—Ca2^xiv	119.32 (6)
O^ix—Ca2—Ca1	142.46 (4)	Ca2^vii—Si—Ca2^xiv	59.83 (3)
Si^x—Ca2—Ca1	62.40 (5)	Ca2^iv—Si—Ca2^xiv	92.66 (3)
Si—Ca2—Ca1	64.44 (5)	Ca2—Si—Ca2^xiv	176.96 (5)
Ca2^x—Ca2—Ca1	123.15 (4)	Ca1^x—Si—Ca2^xiv	117.51 (5)
Ca2ⁱⁱⁱ—Ca2—Ca1	60.18 (3)	Ca1ⁱⁱⁱ—Si—Ca2^xiv	57.87 (4)
O—Ca2—Ca1^ix	127.60 (4)	Ca2^xii—Si—Ca2^xiv	57.63 (3)
O^ix—Ca2—Ca1^ix	45.04 (3)	Ca2^ix—Si—Ca2^xiv	121.48 (7)
Si^x—Ca2—Ca1^ix	120.60 (5)	Ca1—Si—Ca2^xiv	119.60 (5)
Si—Ca2—Ca1^ix	120.85 (5)	Ca2^xiii—Si—Ca2^xiv	90.39 (6)
Ca2^x—Ca2—Ca1^ix	60.17 (3)	Ca2^viii—O—Ca2	180.00 (3)
Ca2ⁱⁱⁱ—Ca2—Ca1^ix	117.10 (4)	Ca2^viii—O—Ca2ⁱⁱⁱ	90.36 (3)
Ca1—Ca2—Ca1^ix	172.43 (4)	Ca2—O—Ca2ⁱⁱⁱ	89.64 (3)
O—Ca2—Ca1^x	141.76 (5)	Ca2^viii—O—Ca2^vi	89.64 (3)
O^ix—Ca2—Ca1^x	45.02 (3)	Ca2—O—Ca2^vi	90.36 (3)
Si^x—Ca2—Ca1^x	65.79 (5)	Ca2ⁱⁱⁱ—O—Ca2^vi	180.00 (3)
Si—Ca2—Ca1^x	59.84 (5)	Ca2^viii—O—Ca1^viii	89.91 (4)
Ca2^x—Ca2—Ca1^x	60.05 (3)	Ca2—O—Ca1^viii	90.09 (4)
Ca2ⁱⁱⁱ—Ca2—Ca1^x	116.46 (4)	Ca2ⁱⁱⁱ—O—Ca1^viii	89.98 (4)
Ca1—Ca2—Ca1^x	97.45 (4)	Ca2^vi—O—Ca1^viii	90.02 (4)
Ca1^ix—Ca2—Ca1^x	90.06 (3)	Ca2^viii—O—Ca1	90.09 (4)
O—Ca2—Ca1^viii	45.00 (3)	Ca2—O—Ca1	89.91 (4)
O^ix—Ca2—Ca1^viii	127.05 (5)	Ca2ⁱⁱⁱ—O—Ca1	90.02 (4)
Si^x—Ca2—Ca1^viii	125.75 (6)	Ca2^vi—O—Ca1	89.98 (4)
Si—Ca2—Ca1^viii	116.66 (5)	Ca1^viii—O—Ca1	180.0
Ca2^x—Ca2—Ca1^viii	122.43 (3)

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

(Ca3SiO_500K) top

Crystal data top

Ca₃SiO	Mo Kα radiation, λ = 0.71073 Å
M_r = 164.33	Cell parameters from 4.29 reflections
Cubic, Pm3m	θ = 34.1°
a = 4.741 (6) Å	µ = 3.95 mm⁻¹
V = 106.6 (4) Å³	T = 500 K
Z = 1	Block, grey
F(000) = 82	0.02 × 0.02 × 0.01 mm
D_x = 2.561 Mg m⁻³

Data collection top

SMART APEX I, Bruker AXS diffractometer	58 reflections with I > 2σ(I)
ωscan	R_int = 0.045
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 35.2°, θ_min = 4.3°
T_min = 0.171, T_max = 0.272	h = −7→7
1699 measured reflections	k = −7→7
73 independent reflections	l = −7→7

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.020	w = 1/[σ²(F_o²) + (0.0092P)² + 0.0492P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.041	(Δ/σ)_max < 0.001
S = 1.12	Δρ_max = 0.45 e Å⁻³
73 reflections	Δρ_min = −0.53 e Å⁻³
6 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.046 (14)

Special details top

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

	x	y	z	U_iso*/U_eq
Ca	0.5000	0.0000	0.0000	0.0302 (3)
Si	0.5000	0.5000	0.5000	0.0189 (4)
O	0.0000	0.0000	0.0000	0.0167 (8)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ca	0.0128 (4)	0.0390 (4)	0.0390 (4)	0.000	0.000	0.000
Si	0.0189 (4)	0.0189 (4)	0.0189 (4)	0.000	0.000	0.000
O	0.0167 (8)	0.0167 (8)	0.0167 (8)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Ca—Oⁱ	2.370 (3)	Si—Ca^xii	3.352 (4)
Ca—O	2.370 (3)	Si—Ca^xiii	3.352 (4)
Ca—Si	3.352 (4)	Si—Ca^x	3.352 (4)
Ca—Caⁱⁱ	3.352 (4)	Si—Ca^xiv	3.352 (4)
Ca—Siⁱⁱⁱ	3.352 (4)	Si—Ca^xv	3.352 (4)
Ca—Ca^iv	3.352 (4)	Si—Ca^v	3.352 (4)
Ca—Ca^v	3.352 (4)	Si—Ca^xvi	3.352 (4)
Ca—Ca^vi	3.352 (4)	Si—Ca^iv	3.352 (4)
Ca—Ca^vii	3.352 (4)	Si—Ca^xvii	3.352 (4)
Ca—Ca^viii	3.352 (4)	O—Ca^viii	2.370 (3)
Ca—Ca^ix	3.352 (4)	O—Ca^xviii	2.370 (3)
Ca—Ca^x	3.352 (4)	O—Caⁱⁱ	2.370 (3)
Si—Ca^xi	3.352 (4)	O—Ca^x	2.370 (3)
Si—Ca^viii	3.352 (4)	O—Ca^vi	2.370 (3)

Oⁱ—Ca—O	180.0	Ca^viii—Si—Ca^xiii	120.0
Oⁱ—Ca—Si	90.0	Ca^xii—Si—Ca^xiii	60.0
O—Ca—Si	90.0	Ca^xi—Si—Ca^x	120.0
Oⁱ—Ca—Caⁱⁱ	135.0	Ca—Si—Ca^x	60.0
O—Ca—Caⁱⁱ	45.0	Ca^viii—Si—Ca^x	60.0
Si—Ca—Caⁱⁱ	120.0	Ca^xii—Si—Ca^x	180.0
Oⁱ—Ca—Siⁱⁱⁱ	90.0	Ca^xiii—Si—Ca^x	120.0
O—Ca—Siⁱⁱⁱ	90.0	Ca^xi—Si—Ca^xiv	60.0
Si—Ca—Siⁱⁱⁱ	180.0	Ca—Si—Ca^xiv	90.0
Caⁱⁱ—Ca—Siⁱⁱⁱ	60.0	Ca^viii—Si—Ca^xiv	120.0
Oⁱ—Ca—Ca^iv	45.0	Ca^xii—Si—Ca^xiv	120.0
O—Ca—Ca^iv	135.0	Ca^xiii—Si—Ca^xiv	90.0
Si—Ca—Ca^iv	60.0	Ca^x—Si—Ca^xiv	60.0
Caⁱⁱ—Ca—Ca^iv	120.0	Ca^xi—Si—Ca^xv	120.0
Siⁱⁱⁱ—Ca—Ca^iv	120.0	Ca—Si—Ca^xv	120.0
Oⁱ—Ca—Ca^v	45.0	Ca^viii—Si—Ca^xv	60.0
O—Ca—Ca^v	135.0	Ca^xii—Si—Ca^xv	90.0
Si—Ca—Ca^v	60.0	Ca^xiii—Si—Ca^xv	60.0
Caⁱⁱ—Ca—Ca^v	180.0	Ca^x—Si—Ca^xv	90.0
Siⁱⁱⁱ—Ca—Ca^v	120.0	Ca^xiv—Si—Ca^xv	120.0
Ca^iv—Ca—Ca^v	60.0	Ca^xi—Si—Ca^v	60.0
Oⁱ—Ca—Ca^vi	135.0	Ca—Si—Ca^v	60.0
O—Ca—Ca^vi	45.0	Ca^viii—Si—Ca^v	120.0
Si—Ca—Ca^vi	120.0	Ca^xii—Si—Ca^v	90.0
Caⁱⁱ—Ca—Ca^vi	60.0	Ca^xiii—Si—Ca^v	120.0
Siⁱⁱⁱ—Ca—Ca^vi	60.0	Ca^x—Si—Ca^v	90.0
Ca^iv—Ca—Ca^vi	180.0	Ca^xiv—Si—Ca^v	60.0
Ca^v—Ca—Ca^vi	120.0	Ca^xv—Si—Ca^v	180.0
Oⁱ—Ca—Ca^vii	45.0	Ca^xi—Si—Ca^xvi	120.0
O—Ca—Ca^vii	135.0	Ca—Si—Ca^xvi	90.0
Si—Ca—Ca^vii	120.0	Ca^viii—Si—Ca^xvi	60.0
Caⁱⁱ—Ca—Ca^vii	90.0	Ca^xii—Si—Ca^xvi	60.0
Siⁱⁱⁱ—Ca—Ca^vii	60.0	Ca^xiii—Si—Ca^xvi	90.0
Ca^iv—Ca—Ca^vii	60.0	Ca^x—Si—Ca^xvi	120.0
Ca^v—Ca—Ca^vii	90.0	Ca^xiv—Si—Ca^xvi	180.0
Ca^vi—Ca—Ca^vii	120.0	Ca^xv—Si—Ca^xvi	60.0
Oⁱ—Ca—Ca^viii	135.0	Ca^v—Si—Ca^xvi	120.0
O—Ca—Ca^viii	45.0	Ca^xi—Si—Ca^iv	90.0
Si—Ca—Ca^viii	60.0	Ca—Si—Ca^iv	60.0
Caⁱⁱ—Ca—Ca^viii	60.0	Ca^viii—Si—Ca^iv	90.0
Siⁱⁱⁱ—Ca—Ca^viii	120.0	Ca^xii—Si—Ca^iv	60.0
Ca^iv—Ca—Ca^viii	90.0	Ca^xiii—Si—Ca^iv	120.0
Ca^v—Ca—Ca^viii	120.0	Ca^x—Si—Ca^iv	120.0
Ca^vi—Ca—Ca^viii	90.0	Ca^xiv—Si—Ca^iv	120.0
Ca^vii—Ca—Ca^viii	120.0	Ca^xv—Si—Ca^iv	120.0
Oⁱ—Ca—Ca^ix	45.0	Ca^v—Si—Ca^iv	60.0
O—Ca—Ca^ix	135.0	Ca^xvi—Si—Ca^iv	60.0
Si—Ca—Ca^ix	120.0	Ca^xi—Si—Ca^xvii	90.0
Caⁱⁱ—Ca—Ca^ix	120.0	Ca—Si—Ca^xvii	120.0
Siⁱⁱⁱ—Ca—Ca^ix	60.0	Ca^viii—Si—Ca^xvii	90.0
Ca^iv—Ca—Ca^ix	90.0	Ca^xii—Si—Ca^xvii	120.0
Ca^v—Ca—Ca^ix	60.0	Ca^xiii—Si—Ca^xvii	60.0
Ca^vi—Ca—Ca^ix	90.0	Ca^x—Si—Ca^xvii	60.0
Ca^vii—Ca—Ca^ix	60.0	Ca^xiv—Si—Ca^xvii	60.0
Ca^viii—Ca—Ca^ix	180.0	Ca^xv—Si—Ca^xvii	60.0
Oⁱ—Ca—Ca^x	135.0	Ca^v—Si—Ca^xvii	120.0
O—Ca—Ca^x	45.0	Ca^xvi—Si—Ca^xvii	120.0
Si—Ca—Ca^x	60.0	Ca^iv—Si—Ca^xvii	180.0
Caⁱⁱ—Ca—Ca^x	90.0	Ca^viii—O—Ca	90.0
Siⁱⁱⁱ—Ca—Ca^x	120.0	Ca^viii—O—Ca^xviii	90.0
Ca^iv—Ca—Ca^x	120.0	Ca—O—Ca^xviii	180.0
Ca^v—Ca—Ca^x	90.0	Ca^viii—O—Caⁱⁱ	90.0
Ca^vi—Ca—Ca^x	60.0	Ca—O—Caⁱⁱ	90.0
Ca^vii—Ca—Ca^x	180.0	Ca^xviii—O—Caⁱⁱ	90.0
Ca^viii—Ca—Ca^x	60.0	Ca^viii—O—Ca^x	90.0
Ca^ix—Ca—Ca^x	120.0	Ca—O—Ca^x	90.0
Ca^xi—Si—Ca	120.0	Ca^xviii—O—Ca^x	90.0
Ca^xi—Si—Ca^viii	180.0	Caⁱⁱ—O—Ca^x	180.0
Ca—Si—Ca^viii	60.0	Ca^viii—O—Ca^vi	180.0
Ca^xi—Si—Ca^xii	60.0	Ca—O—Ca^vi	90.0
Ca—Si—Ca^xii	120.0	Ca^xviii—O—Ca^vi	90.0
Ca^viii—Si—Ca^xii	120.0	Caⁱⁱ—O—Ca^vi	90.0
Ca^xi—Si—Ca^xiii	60.0	Ca^x—O—Ca^vi	90.0
Ca—Si—Ca^xiii	180.0

(Ca3GeO_500K) top

Crystal data top

Ca₃GeO	Mo Kα radiation, λ = 0.71073 Å
M_r = 208.83	Cell parameters from 687 reflections
Cubic, Pm3m	θ = 4.3–35.1°
a = 4.7452 (13) Å	µ = 10.56 mm⁻¹
V = 106.85 (9) Å³	T = 500 K
Z = 1	Block, grey
F(000) = 100	0.03 × 0.02 × 0.02 mm
D_x = 3.245 Mg m⁻³

Data collection top

SMART APEX I, Bruker AXS diffractometer	73 reflections with I > 2σ(I)
ωscan	R_int = 0.030
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	θ_max = 35.1°, θ_min = 4.3°
T_min = 0.194, T_max = 0.272	h = −7→7
1694 measured reflections	k = −7→7
74 independent reflections	l = −7→7

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.016	w = 1/[σ²(F_o²) + (0.0153P)² + 0.0516P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.041	(Δ/σ)_max = 0.002
S = 1.26	Δρ_max = 0.40 e Å⁻³
74 reflections	Δρ_min = −0.24 e Å⁻³
6 parameters	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.007 (9)

Special details top

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

	x	y	z	U_iso*/U_eq
Ca	0.5000	0.0000	0.0000	0.0265 (2)
Ge	0.5000	0.5000	0.5000	0.0197 (3)
O	0.0000	0.0000	0.0000	0.0133 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ca	0.0119 (3)	0.0338 (3)	0.0338 (3)	0.000	0.000	0.000
Ge	0.0197 (3)	0.0197 (3)	0.0197 (3)	0.000	0.000	0.000
O	0.0133 (7)	0.0133 (7)	0.0133 (7)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Ca—Oⁱ	2.3726 (6)	Ge—Ca^xii	3.3554 (9)
Ca—O	2.3726 (6)	Ge—Ca^xiii	3.3554 (9)
Ca—Ge	3.3554 (9)	Ge—Ca^x	3.3554 (9)
Ca—Caⁱⁱ	3.3554 (9)	Ge—Ca^xiv	3.3554 (9)
Ca—Geⁱⁱⁱ	3.3554 (9)	Ge—Ca^xv	3.3554 (9)
Ca—Ca^iv	3.3554 (9)	Ge—Ca^v	3.3554 (9)
Ca—Ca^v	3.3554 (9)	Ge—Ca^xvi	3.3554 (9)
Ca—Ca^vi	3.3554 (9)	Ge—Ca^iv	3.3554 (9)
Ca—Ca^vii	3.3554 (9)	Ge—Ca^xvii	3.3554 (9)
Ca—Ca^viii	3.3554 (9)	O—Ca^viii	2.3726 (6)
Ca—Ca^ix	3.3554 (9)	O—Ca^xviii	2.3726 (6)
Ca—Ca^x	3.3554 (9)	O—Caⁱⁱ	2.3726 (6)
Ge—Ca^xi	3.3554 (9)	O—Ca^x	2.3726 (6)
Ge—Ca^viii	3.3554 (9)	O—Ca^vi	2.3726 (6)

Oⁱ—Ca—O	180.0	Ca^viii—Ge—Ca^xiii	120.0
Oⁱ—Ca—Ge	90.0	Ca^xii—Ge—Ca^xiii	60.0
O—Ca—Ge	90.0	Ca^xi—Ge—Ca^x	120.0
Oⁱ—Ca—Caⁱⁱ	135.0	Ca—Ge—Ca^x	60.0
O—Ca—Caⁱⁱ	45.0	Ca^viii—Ge—Ca^x	60.0
Ge—Ca—Caⁱⁱ	120.0	Ca^xii—Ge—Ca^x	180.0
Oⁱ—Ca—Geⁱⁱⁱ	90.0	Ca^xiii—Ge—Ca^x	120.0
O—Ca—Geⁱⁱⁱ	90.0	Ca^xi—Ge—Ca^xiv	60.0
Ge—Ca—Geⁱⁱⁱ	180.0	Ca—Ge—Ca^xiv	90.0
Caⁱⁱ—Ca—Geⁱⁱⁱ	60.0	Ca^viii—Ge—Ca^xiv	120.0
Oⁱ—Ca—Ca^iv	45.0	Ca^xii—Ge—Ca^xiv	120.0
O—Ca—Ca^iv	135.0	Ca^xiii—Ge—Ca^xiv	90.0
Ge—Ca—Ca^iv	60.0	Ca^x—Ge—Ca^xiv	60.0
Caⁱⁱ—Ca—Ca^iv	120.0	Ca^xi—Ge—Ca^xv	120.0
Geⁱⁱⁱ—Ca—Ca^iv	120.0	Ca—Ge—Ca^xv	120.0
Oⁱ—Ca—Ca^v	45.0	Ca^viii—Ge—Ca^xv	60.0
O—Ca—Ca^v	135.0	Ca^xii—Ge—Ca^xv	90.0
Ge—Ca—Ca^v	60.0	Ca^xiii—Ge—Ca^xv	60.0
Caⁱⁱ—Ca—Ca^v	180.0	Ca^x—Ge—Ca^xv	90.0
Geⁱⁱⁱ—Ca—Ca^v	120.0	Ca^xiv—Ge—Ca^xv	120.0
Ca^iv—Ca—Ca^v	60.0	Ca^xi—Ge—Ca^v	60.0
Oⁱ—Ca—Ca^vi	135.0	Ca—Ge—Ca^v	60.0
O—Ca—Ca^vi	45.0	Ca^viii—Ge—Ca^v	120.0
Ge—Ca—Ca^vi	120.0	Ca^xii—Ge—Ca^v	90.0
Caⁱⁱ—Ca—Ca^vi	60.0	Ca^xiii—Ge—Ca^v	120.0
Geⁱⁱⁱ—Ca—Ca^vi	60.0	Ca^x—Ge—Ca^v	90.0
Ca^iv—Ca—Ca^vi	180.0	Ca^xiv—Ge—Ca^v	60.0
Ca^v—Ca—Ca^vi	120.0	Ca^xv—Ge—Ca^v	180.0
Oⁱ—Ca—Ca^vii	45.0	Ca^xi—Ge—Ca^xvi	120.0
O—Ca—Ca^vii	135.0	Ca—Ge—Ca^xvi	90.0
Ge—Ca—Ca^vii	120.0	Ca^viii—Ge—Ca^xvi	60.0
Caⁱⁱ—Ca—Ca^vii	90.0	Ca^xii—Ge—Ca^xvi	60.0
Geⁱⁱⁱ—Ca—Ca^vii	60.0	Ca^xiii—Ge—Ca^xvi	90.0
Ca^iv—Ca—Ca^vii	60.0	Ca^x—Ge—Ca^xvi	120.0
Ca^v—Ca—Ca^vii	90.0	Ca^xiv—Ge—Ca^xvi	180.0
Ca^vi—Ca—Ca^vii	120.0	Ca^xv—Ge—Ca^xvi	60.0
Oⁱ—Ca—Ca^viii	135.0	Ca^v—Ge—Ca^xvi	120.0
O—Ca—Ca^viii	45.0	Ca^xi—Ge—Ca^iv	90.0
Ge—Ca—Ca^viii	60.0	Ca—Ge—Ca^iv	60.0
Caⁱⁱ—Ca—Ca^viii	60.0	Ca^viii—Ge—Ca^iv	90.0
Geⁱⁱⁱ—Ca—Ca^viii	120.0	Ca^xii—Ge—Ca^iv	60.0
Ca^iv—Ca—Ca^viii	90.0	Ca^xiii—Ge—Ca^iv	120.0
Ca^v—Ca—Ca^viii	120.0	Ca^x—Ge—Ca^iv	120.0
Ca^vi—Ca—Ca^viii	90.0	Ca^xiv—Ge—Ca^iv	120.0
Ca^vii—Ca—Ca^viii	120.0	Ca^xv—Ge—Ca^iv	120.0
Oⁱ—Ca—Ca^ix	45.0	Ca^v—Ge—Ca^iv	60.0
O—Ca—Ca^ix	135.0	Ca^xvi—Ge—Ca^iv	60.0
Ge—Ca—Ca^ix	120.0	Ca^xi—Ge—Ca^xvii	90.0
Caⁱⁱ—Ca—Ca^ix	120.0	Ca—Ge—Ca^xvii	120.0
Geⁱⁱⁱ—Ca—Ca^ix	60.0	Ca^viii—Ge—Ca^xvii	90.0
Ca^iv—Ca—Ca^ix	90.0	Ca^xii—Ge—Ca^xvii	120.0
Ca^v—Ca—Ca^ix	60.0	Ca^xiii—Ge—Ca^xvii	60.0
Ca^vi—Ca—Ca^ix	90.0	Ca^x—Ge—Ca^xvii	60.0
Ca^vii—Ca—Ca^ix	60.0	Ca^xiv—Ge—Ca^xvii	60.0
Ca^viii—Ca—Ca^ix	180.0	Ca^xv—Ge—Ca^xvii	60.0
Oⁱ—Ca—Ca^x	135.0	Ca^v—Ge—Ca^xvii	120.0
O—Ca—Ca^x	45.0	Ca^xvi—Ge—Ca^xvii	120.0
Ge—Ca—Ca^x	60.0	Ca^iv—Ge—Ca^xvii	180.0
Caⁱⁱ—Ca—Ca^x	90.0	Ca^viii—O—Ca	90.0
Geⁱⁱⁱ—Ca—Ca^x	120.0	Ca^viii—O—Ca^xviii	90.0
Ca^iv—Ca—Ca^x	120.0	Ca—O—Ca^xviii	180.0
Ca^v—Ca—Ca^x	90.0	Ca^viii—O—Caⁱⁱ	90.0
Ca^vi—Ca—Ca^x	60.0	Ca—O—Caⁱⁱ	90.0
Ca^vii—Ca—Ca^x	180.0	Ca^xviii—O—Caⁱⁱ	90.0
Ca^viii—Ca—Ca^x	60.0	Ca^viii—O—Ca^x	90.0
Ca^ix—Ca—Ca^x	120.0	Ca—O—Ca^x	90.0
Ca^xi—Ge—Ca	120.0	Ca^xviii—O—Ca^x	90.0
Ca^xi—Ge—Ca^viii	180.0	Caⁱⁱ—O—Ca^x	180.0
Ca—Ge—Ca^viii	60.0	Ca^viii—O—Ca^vi	180.0
Ca^xi—Ge—Ca^xii	60.0	Ca—O—Ca^vi	90.0
Ca—Ge—Ca^xii	120.0	Ca^xviii—O—Ca^vi	90.0
Ca^viii—Ge—Ca^xii	120.0	Caⁱⁱ—O—Ca^vi	90.0
Ca^xi—Ge—Ca^xiii	60.0	Ca^x—O—Ca^vi	90.0
Ca—Ge—Ca^xiii	180.0

(Ba3PbO_100K) top

Crystal data top

Ba₃PbO	F(000) = 1032
M_r = 635.2	D_x = 6.553 Mg m⁻³
Orthorhombic, Ibmm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I -2xc;-2y;-2zc	Cell parameters from 1917 reflections
a = 7.693 (2) Å	θ = 3.8–36.8°
b = 7.693 (2) Å	µ = 44.03 mm⁻¹
c = 10.880 (3) Å	T = 100 K
V = 643.9 (3) Å³	Block, grey
Z = 4	0.05 × 0.03 × 0.02 mm

Data collection top

SMART APEX II, Bruker AXS diffractometer	3005 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.035
ωscan	θ_max = 37.0°, θ_min = 3.2°
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	h = −13→13
T_min = 0.132, T_max = 0.275	k = −12→12
6195 measured reflections	l = −18→18
3139 independent reflections

Refinement top

Refinement on F	0 constraints
R[F > 3σ(F)] = 0.032	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
wR(F) = 0.035	(Δ/σ)_max = 0.008
S = 1.17	Δρ_max = 1.37 e Å⁻³
3139 reflections	Δρ_min = −2.23 e Å⁻³
24 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 86E1 (3)

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

	x	y	z	U_iso*/U_eq
Ba1	−0.01880 (12)	0	0.25	0.0101 (2)
Ba2	0.25	0.25	0.00941 (7)	0.0118 (3)
Pb	0.49967 (11)	0	0.25	0.00608 (17)
O	0	0	0	0.008 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba1	0.0079 (3)	0.0151 (5)	0.0072 (4)	0	0	0
Ba2	0.0114 (5)	0.0115 (5)	0.0126 (3)	−0.00595 (15)	0	0
Pb	0.0045 (3)	0.0059 (3)	0.0078 (3)	0	0	0
O	0.004 (6)	0.011 (7)	0.010 (6)	0	0.001 (4)	0

Geometric parameters (Å, º) top

Ba1—Ba2	3.8506 (14)	Ba1—O	2.7238 (15)
Ba1—Ba2ⁱ	3.8507 (15)	Ba1—O^xi	2.7238 (15)
Ba1—Ba2ⁱⁱ	3.8507 (15)	Ba2—Ba2ⁱⁱ	3.852 (2)
Ba1—Ba2ⁱⁱⁱ	3.8506 (14)	Ba2—Ba2^xii	3.852 (2)
Ba1—Ba2^iv	3.8507 (15)	Ba2—Ba2^vi	3.846 (2)
Ba1—Ba2^v	3.8506 (14)	Ba2—Ba2^xiii	3.846 (2)
Ba1—Ba2^vi	3.8506 (14)	Ba2—Pb	3.7736 (14)
Ba1—Ba2^vii	3.8507 (15)	Ba2—Pb^xiv	3.9208 (15)
Ba1—Pb^viii	3.704 (2)	Ba2—Pb^xv	3.9208 (15)
Ba1—Pb	3.989 (2)	Ba2—Pb^x	3.7736 (14)
Ba1—Pb^ix	3.849 (2)	Ba2—O	2.7218 (10)
Ba1—Pb^x	3.849 (2)	Ba2—O^x	2.7218 (10)

Ba2—Ba1—Ba2ⁱ	174.73 (2)	Ba1^x—Ba2—Pb^xiv	120.538 (17)
Ba2—Ba1—Ba2ⁱⁱ	60.022 (17)	Ba1^x—Ba2—Pb^xv	118.07 (2)
Ba2—Ba1—Ba2ⁱⁱⁱ	115.04 (3)	Ba1^x—Ba2—Pb^x	63.08 (3)
Ba2—Ba1—Ba2^iv	89.96 (2)	Ba1^x—Ba2—O	139.28 (3)
Ba2—Ba1—Ba2^v	85.66 (3)	Ba1^x—Ba2—O^x	45.022 (14)
Ba2—Ba1—Ba2^vi	59.929 (19)	Ba2ⁱⁱ—Ba2—Ba2^xii	173.91 (3)
Ba2—Ba1—Ba2^vii	119.792 (18)	Ba2ⁱⁱ—Ba2—Ba2^vi	90.0000 (8)
Ba2—Ba1—Pb^viii	122.481 (15)	Ba2ⁱⁱ—Ba2—Ba2^xiii	90.0000 (8)
Ba2—Ba1—Pb	57.519 (15)	Ba2ⁱⁱ—Ba2—Pb	123.03 (2)
Ba2—Ba1—Pb^ix	118.592 (18)	Ba2ⁱⁱ—Ba2—Pb^xiv	58.081 (16)
Ba2—Ba1—Pb^x	58.693 (13)	Ba2ⁱⁱ—Ba2—Pb^xv	116.89 (2)
Ba2—Ba1—O	44.979 (14)	Ba2ⁱⁱ—Ba2—Pb^x	61.874 (17)
Ba2—Ba1—O^xi	130.57 (3)	Ba2ⁱⁱ—Ba2—O	44.959 (11)
Ba2ⁱ—Ba1—Ba2ⁱⁱ	124.98 (3)	Ba2ⁱⁱ—Ba2—O^x	134.717 (11)
Ba2ⁱ—Ba1—Ba2ⁱⁱⁱ	60.022 (17)	Ba2^xii—Ba2—Ba2^vi	90.0000 (8)
Ba2ⁱ—Ba1—Ba2^iv	94.27 (3)	Ba2^xii—Ba2—Ba2^xiii	90.0000 (8)
Ba2ⁱ—Ba1—Ba2^v	89.96 (2)	Ba2^xii—Ba2—Pb	61.874 (17)
Ba2ⁱ—Ba1—Ba2^vi	119.792 (18)	Ba2^xii—Ba2—Pb^xiv	116.89 (2)
Ba2ⁱ—Ba1—Ba2^vii	59.928 (19)	Ba2^xii—Ba2—Pb^xv	58.081 (16)
Ba2ⁱ—Ba1—Pb^viii	62.491 (15)	Ba2^xii—Ba2—Pb^x	123.03 (2)
Ba2ⁱ—Ba1—Pb	117.509 (15)	Ba2^xii—Ba2—O	134.717 (11)
Ba2ⁱ—Ba1—Pb^ix	61.221 (12)	Ba2^xii—Ba2—O^x	44.959 (11)
Ba2ⁱ—Ba1—Pb^x	121.114 (16)	Ba2^vi—Ba2—Ba2^xiii	180.0 (5)
Ba2ⁱ—Ba1—O	139.15 (2)	Ba2^vi—Ba2—Pb	59.359 (13)
Ba2ⁱ—Ba1—O^xi	44.978 (14)	Ba2^vi—Ba2—Pb^xiv	119.375 (18)
Ba2ⁱⁱ—Ba1—Ba2ⁱⁱⁱ	174.73 (2)	Ba2^vi—Ba2—Pb^xv	60.625 (13)
Ba2ⁱⁱ—Ba1—Ba2^iv	59.928 (19)	Ba2^vi—Ba2—Pb^x	120.641 (18)
Ba2ⁱⁱ—Ba1—Ba2^v	119.792 (18)	Ba2^vi—Ba2—O	45.041 (11)
Ba2ⁱⁱ—Ba1—Ba2^vi	89.96 (2)	Ba2^vi—Ba2—O^x	134.960 (11)
Ba2ⁱⁱ—Ba1—Ba2^vii	94.27 (3)	Ba2^xiii—Ba2—Pb	120.641 (18)
Ba2ⁱⁱ—Ba1—Pb^viii	62.491 (15)	Ba2^xiii—Ba2—Pb^xiv	60.625 (13)
Ba2ⁱⁱ—Ba1—Pb	117.509 (15)	Ba2^xiii—Ba2—Pb^xv	119.375 (18)
Ba2ⁱⁱ—Ba1—Pb^ix	121.114 (16)	Ba2^xiii—Ba2—Pb^x	59.359 (13)
Ba2ⁱⁱ—Ba1—Pb^x	61.221 (12)	Ba2^xiii—Ba2—O	134.960 (11)
Ba2ⁱⁱ—Ba1—O	44.978 (14)	Ba2^xiii—Ba2—O^x	45.041 (11)
Ba2ⁱⁱ—Ba1—O^xi	139.15 (2)	Pb—Ba2—Pb^xiv	177.880 (18)
Ba2ⁱⁱⁱ—Ba1—Ba2^iv	119.792 (18)	Pb—Ba2—Pb^xv	89.96 (2)
Ba2ⁱⁱⁱ—Ba1—Ba2^v	59.929 (19)	Pb—Ba2—Pb^x	92.16 (3)
Ba2ⁱⁱⁱ—Ba1—Ba2^vi	85.66 (3)	Pb—Ba2—O	91.47 (2)
Ba2ⁱⁱⁱ—Ba1—Ba2^vii	89.96 (2)	Pb—Ba2—O^x	91.52 (2)
Ba2ⁱⁱⁱ—Ba1—Pb^viii	122.481 (15)	Pb^xiv—Ba2—Pb^xv	87.92 (3)
Ba2ⁱⁱⁱ—Ba1—Pb	57.519 (15)	Pb^xiv—Ba2—Pb^x	89.96 (2)
Ba2ⁱⁱⁱ—Ba1—Pb^ix	58.693 (13)	Pb^xiv—Ba2—O	88.42 (2)
Ba2ⁱⁱⁱ—Ba1—Pb^x	118.592 (18)	Pb^xiv—Ba2—O^x	88.48 (2)
Ba2ⁱⁱⁱ—Ba1—O	130.57 (3)	Pb^xv—Ba2—Pb^x	177.880 (18)
Ba2ⁱⁱⁱ—Ba1—O^xi	44.979 (14)	Pb^xv—Ba2—O	88.48 (2)
Ba2^iv—Ba1—Ba2^v	174.73 (2)	Pb^xv—Ba2—O^x	88.42 (2)
Ba2^iv—Ba1—Ba2^vi	60.022 (17)	Pb^x—Ba2—O	91.52 (2)
Ba2^iv—Ba1—Ba2^vii	124.98 (3)	Pb^x—Ba2—O^x	91.47 (2)
Ba2^iv—Ba1—Pb^viii	62.491 (15)	O—Ba2—O^x	175.69 (3)
Ba2^iv—Ba1—Pb	117.509 (15)	Ba1—Pb—Ba1^xviii	180.0 (5)
Ba2^iv—Ba1—Pb^ix	61.221 (12)	Ba1—Pb—Ba1^ix	92.191 (19)
Ba2^iv—Ba1—Pb^x	121.114 (16)	Ba1—Pb—Ba1^x	92.191 (19)
Ba2^iv—Ba1—O	44.978 (14)	Ba1—Pb—Ba2	59.404 (15)
Ba2^iv—Ba1—O^xi	139.15 (2)	Ba1—Pb—Ba2^xix	119.417 (14)
Ba2^v—Ba1—Ba2^vi	115.04 (3)	Ba1—Pb—Ba2^xii	119.417 (14)
Ba2^v—Ba1—Ba2^vii	60.022 (17)	Ba1—Pb—Ba2ⁱⁱⁱ	59.404 (15)
Ba2^v—Ba1—Pb^viii	122.481 (15)	Ba1—Pb—Ba2^xx	119.417 (14)
Ba2^v—Ba1—Pb	57.519 (15)	Ba1—Pb—Ba2^v	59.404 (15)
Ba2^v—Ba1—Pb^ix	118.592 (18)	Ba1—Pb—Ba2^vi	59.404 (15)
Ba2^v—Ba1—Pb^x	58.693 (13)	Ba1—Pb—Ba2^xxi	119.417 (14)
Ba2^v—Ba1—O	130.57 (3)	Ba1^xviii—Pb—Ba1^ix	87.809 (19)
Ba2^v—Ba1—O^xi	44.979 (14)	Ba1^xviii—Pb—Ba1^x	87.809 (19)
Ba2^vi—Ba1—Ba2^vii	174.73 (2)	Ba1^xviii—Pb—Ba2	120.596 (15)
Ba2^vi—Ba1—Pb^viii	122.481 (15)	Ba1^xviii—Pb—Ba2^xix	60.583 (14)
Ba2^vi—Ba1—Pb	57.519 (15)	Ba1^xviii—Pb—Ba2^xii	60.583 (14)
Ba2^vi—Ba1—Pb^ix	58.693 (13)	Ba1^xviii—Pb—Ba2ⁱⁱⁱ	120.596 (15)
Ba2^vi—Ba1—Pb^x	118.592 (18)	Ba1^xviii—Pb—Ba2^xx	60.583 (14)
Ba2^vi—Ba1—O	44.979 (14)	Ba1^xviii—Pb—Ba2^v	120.596 (15)
Ba2^vi—Ba1—O^xi	130.57 (3)	Ba1^xviii—Pb—Ba2^vi	120.596 (15)
Ba2^vii—Ba1—Pb^viii	62.491 (15)	Ba1^xviii—Pb—Ba2^xxi	60.583 (14)
Ba2^vii—Ba1—Pb	117.509 (15)	Ba1^ix—Pb—Ba1^x	175.62 (3)
Ba2^vii—Ba1—Pb^ix	121.114 (16)	Ba1^ix—Pb—Ba2	121.920 (17)
Ba2^vii—Ba1—Pb^x	61.221 (12)	Ba1^ix—Pb—Ba2^xix	59.407 (13)
Ba2^vii—Ba1—O	139.15 (2)	Ba1^ix—Pb—Ba2^xii	118.124 (17)
Ba2^vii—Ba1—O^xi	44.978 (14)	Ba1^ix—Pb—Ba2ⁱⁱⁱ	60.671 (13)
Pb^viii—Ba1—Pb	180.0 (5)	Ba1^ix—Pb—Ba2^xx	59.407 (13)
Pb^viii—Ba1—Pb^ix	92.191 (19)	Ba1^ix—Pb—Ba2^v	121.920 (17)
Pb^viii—Ba1—Pb^x	92.191 (19)	Ba1^ix—Pb—Ba2^vi	60.671 (13)
Pb^viii—Ba1—O	93.04 (2)	Ba1^ix—Pb—Ba2^xxi	118.124 (17)
Pb^viii—Ba1—O^xi	93.04 (2)	Ba1^x—Pb—Ba2	60.671 (13)
Pb—Ba1—Pb^ix	87.809 (19)	Ba1^x—Pb—Ba2^xix	118.124 (17)
Pb—Ba1—Pb^x	87.809 (19)	Ba1^x—Pb—Ba2^xii	59.407 (13)
Pb—Ba1—O	86.96 (2)	Ba1^x—Pb—Ba2ⁱⁱⁱ	121.920 (17)
Pb—Ba1—O^xi	86.96 (2)	Ba1^x—Pb—Ba2^xx	118.124 (17)
Pb^ix—Ba1—Pb^x	175.62 (3)	Ba1^x—Pb—Ba2^v	60.671 (13)
Pb^ix—Ba1—O	89.8837 (17)	Ba1^x—Pb—Ba2^vi	121.920 (17)
Pb^ix—Ba1—O^xi	89.8837 (17)	Ba1^x—Pb—Ba2^xxi	59.407 (13)
Pb^x—Ba1—O	89.8837 (17)	Ba2—Pb—Ba2^xix	177.880 (16)
Pb^x—Ba1—O^xi	89.8837 (17)	Ba2—Pb—Ba2^xii	60.045 (18)
O—Ba1—O^xi	173.91 (4)	Ba2—Pb—Ba2ⁱⁱⁱ	118.81 (3)
Ba1—Ba2—Ba1^xvi	174.73 (2)	Ba2—Pb—Ba2^xx	90.04 (2)
Ba1—Ba2—Ba1^xvii	90.04 (2)	Ba2—Pb—Ba2^v	87.84 (3)
Ba1—Ba2—Ba1^x	94.34 (3)	Ba2—Pb—Ba2^vi	61.282 (19)
Ba1—Ba2—Ba2ⁱⁱ	59.990 (18)	Ba2—Pb—Ba2^xxi	119.955 (18)
Ba1—Ba2—Ba2^xii	124.92 (2)	Ba2^xix—Pb—Ba2^xii	121.17 (3)
Ba1—Ba2—Ba2^vi	60.035 (13)	Ba2^xix—Pb—Ba2ⁱⁱⁱ	60.045 (18)
Ba1—Ba2—Ba2^xiii	119.965 (18)	Ba2^xix—Pb—Ba2^xx	92.08 (3)
Ba1—Ba2—Pb	63.08 (3)	Ba2^xix—Pb—Ba2^v	90.04 (2)
Ba1—Ba2—Pb^xiv	118.07 (2)	Ba2^xix—Pb—Ba2^vi	119.955 (18)
Ba1—Ba2—Pb^xv	120.538 (17)	Ba2^xix—Pb—Ba2^xxi	58.749 (19)
Ba1—Ba2—Pb^x	60.637 (19)	Ba2^xii—Pb—Ba2ⁱⁱⁱ	177.880 (16)
Ba1—Ba2—O	45.022 (14)	Ba2^xii—Pb—Ba2^xx	58.749 (19)
Ba1—Ba2—O^x	139.28 (3)	Ba2^xii—Pb—Ba2^v	119.955 (18)
Ba1^xvi—Ba2—Ba1^xvii	85.73 (3)	Ba2^xii—Pb—Ba2^vi	90.04 (2)
Ba1^xvi—Ba2—Ba1^x	90.04 (2)	Ba2^xii—Pb—Ba2^xxi	92.08 (3)
Ba1^xvi—Ba2—Ba2ⁱⁱ	114.98 (2)	Ba2ⁱⁱⁱ—Pb—Ba2^xx	119.955 (18)
Ba1^xvi—Ba2—Ba2^xii	59.988 (17)	Ba2ⁱⁱⁱ—Pb—Ba2^v	61.282 (19)
Ba1^xvi—Ba2—Ba2^vi	119.964 (19)	Ba2ⁱⁱⁱ—Pb—Ba2^vi	87.84 (3)
Ba1^xvi—Ba2—Ba2^xiii	60.036 (14)	Ba2ⁱⁱⁱ—Pb—Ba2^xxi	90.04 (2)
Ba1^xvi—Ba2—Pb	121.86 (2)	Ba2^xx—Pb—Ba2^v	177.880 (16)
Ba1^xvi—Ba2—Pb^xiv	56.93 (2)	Ba2^xx—Pb—Ba2^vi	60.045 (18)
Ba1^xvi—Ba2—Pb^xv	59.372 (19)	Ba2^xx—Pb—Ba2^xxi	121.17 (3)
Ba1^xvi—Ba2—Pb^x	119.273 (17)	Ba2^v—Pb—Ba2^vi	118.81 (3)
Ba1^xvi—Ba2—O	130.67 (3)	Ba2^v—Pb—Ba2^xxi	60.045 (18)
Ba1^xvi—Ba2—O^x	45.021 (14)	Ba2^vi—Pb—Ba2^xxi	177.880 (16)
Ba1^xvii—Ba2—Ba1^x	174.73 (2)	Ba1—O—Ba1^xvii	180.0 (5)
Ba1^xvii—Ba2—Ba2ⁱⁱ	59.988 (17)	Ba1—O—Ba2	90.00 (2)
Ba1^xvii—Ba2—Ba2^xii	114.98 (2)	Ba1—O—Ba2ⁱⁱ	90.00 (2)
Ba1^xvii—Ba2—Ba2^vi	60.036 (14)	Ba1—O—Ba2^iv	90.00 (2)
Ba1^xvii—Ba2—Ba2^xiii	119.964 (19)	Ba1—O—Ba2^vi	90.00 (2)
Ba1^xvii—Ba2—Pb	119.273 (17)	Ba1^xvii—O—Ba2	90.00 (2)
Ba1^xvii—Ba2—Pb^xiv	59.372 (19)	Ba1^xvii—O—Ba2ⁱⁱ	90.00 (2)
Ba1^xvii—Ba2—Pb^xv	56.93 (2)	Ba1^xvii—O—Ba2^iv	90.00 (2)
Ba1^xvii—Ba2—Pb^x	121.86 (2)	Ba1^xvii—O—Ba2^vi	90.00 (2)
Ba1^xvii—Ba2—O	45.021 (14)	Ba2—O—Ba2ⁱⁱ	90.08 (2)
Ba1^xvii—Ba2—O^x	130.67 (3)	Ba2—O—Ba2^iv	180.0 (5)
Ba1^x—Ba2—Ba2ⁱⁱ	124.92 (2)	Ba2—O—Ba2^vi	89.92 (2)
Ba1^x—Ba2—Ba2^xii	59.990 (18)	Ba2ⁱⁱ—O—Ba2^iv	89.92 (2)
Ba1^x—Ba2—Ba2^vi	119.965 (18)	Ba2ⁱⁱ—O—Ba2^vi	180.0 (5)
Ba1^x—Ba2—Ba2^xiii	60.035 (13)	Ba2^iv—O—Ba2^vi	90.08 (2)
Ba1^x—Ba2—Pb	60.637 (19)

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

(Ba3SnO_100K) top

Crystal data top

Ba₃SnO	F(000) = 904
M_r = 546.7	D_x = 5.677 Mg m⁻³
Orthorhombic, Ibmm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I -2xc;-2y;-2zc	Cell parameters from 3194 reflections
a = 7.676 (1) Å	θ = 3.3–37.1°
b = 7.676 (1) Å	µ = 21.95 mm⁻¹
c = 10.8560 (13) Å	T = 100 K
V = 639.65 (14) Å³	Block, grey
Z = 4	0.08 × 0.06 × 0.05 mm

Data collection top

SMART APEX II, Bruker AXS diffractometer	2514 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.027
ωscan	θ_max = 37.1°, θ_min = 3.3°
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	h = −12→12
T_min = 0.094, T_max = 0.167	k = −12→12
5161 measured reflections	l = −18→18
2658 independent reflections

Refinement top

Refinement on F	0 constraints
R[F > 3σ(F)] = 0.029	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
wR(F) = 0.035	(Δ/σ)_max = 0.005
S = 1.19	Δρ_max = 0.99 e Å⁻³
2658 reflections	Δρ_min = −1.22 e Å⁻³
24 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 77E1 (4)

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

	x	y	z	U_iso*/U_eq
Ba1	−0.02222 (7)	0	0.25	0.00813 (17)
Ba2	0.25	0.25	0.01133 (5)	0.01269 (16)
Sn	0.50010 (10)	0	0.25	0.0078 (2)
O	0	0	0	0.0132 (19)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ba1	0.0087 (2)	0.0099 (3)	0.0058 (4)	0	0	0
Ba2	0.0099 (2)	0.0181 (3)	0.0100 (3)	−0.00607 (14)	0	0
Sn	0.0038 (3)	0.0089 (4)	0.0106 (5)	0	0	0
O	0.017 (2)	0.023 (4)	−0.001 (3)	0	0.001 (3)	0

Geometric parameters (Å, º) top

Ba1—Ba2	3.8421 (7)	Ba1—O^xi	2.7194 (6)
Ba1—Ba2ⁱ	3.8456 (7)	Ba2—Ba2ⁱⁱ	3.8459 (10)
Ba1—Ba2ⁱⁱ	3.8456 (7)	Ba2—Ba2^xii	3.8459 (10)
Ba1—Ba2ⁱⁱⁱ	3.8421 (7)	Ba2—Ba2^vi	3.8380 (10)
Ba1—Ba2^iv	3.8456 (7)	Ba2—Ba2^xiii	3.8380 (10)
Ba1—Ba2^v	3.8421 (7)	Ba2—Sn	3.7525 (8)
Ba1—Ba2^vi	3.8421 (7)	Ba2—Sn^xiv	3.9257 (8)
Ba1—Ba2^vii	3.8456 (7)	Ba2—Sn^xv	3.9257 (8)
Ba1—Sn^viii	3.6667 (14)	Ba2—Sn^x	3.7525 (8)
Ba1—Sn^ix	3.8418 (10)	Ba2—O	2.7167 (5)
Ba1—Sn^x	3.8418 (10)	Ba2—O^x	2.7167 (5)
Ba1—O	2.7194 (6)

Ba2—Ba1—Ba2ⁱ	173.727 (15)	Ba1^x—Ba2—Sn^xv	117.759 (15)
Ba2—Ba1—Ba2ⁱⁱ	60.035 (9)	Ba1^x—Ba2—Sn^x	63.717 (16)
Ba2—Ba1—Ba2ⁱⁱⁱ	114.107 (17)	Ba1^x—Ba2—O	140.132 (17)
Ba2—Ba1—Ba2^iv	89.943 (11)	Ba1^x—Ba2—O^x	45.054 (8)
Ba2—Ba1—Ba2^v	84.808 (14)	Ba2ⁱⁱ—Ba2—Ba2^xii	172.663 (18)
Ba2—Ba1—Ba2^vi	59.929 (10)	Ba2ⁱⁱ—Ba2—Ba2^vi	90.0000 (7)
Ba2—Ba1—Ba2^vii	119.705 (9)	Ba2ⁱⁱ—Ba2—Ba2^xiii	90.0000 (7)
Ba2—Ba1—Sn^viii	122.947 (9)	Ba2ⁱⁱ—Ba2—Sn	123.692 (15)
Ba2—Ba1—Sn^ix	118.355 (12)	Ba2ⁱⁱ—Ba2—Sn^xiv	57.732 (13)
Ba2—Ba1—Sn^x	58.465 (9)	Ba2ⁱⁱ—Ba2—Sn^xv	116.193 (16)
Ba2—Ba1—O	44.997 (8)	Ba2ⁱⁱ—Ba2—Sn^x	62.201 (13)
Ba2—Ba1—O^xi	129.711 (15)	Ba2ⁱⁱ—Ba2—O	44.941 (5)
Ba2ⁱ—Ba1—Ba2ⁱⁱ	125.914 (17)	Ba2ⁱⁱ—Ba2—O^x	134.591 (6)
Ba2ⁱ—Ba1—Ba2ⁱⁱⁱ	60.035 (9)	Ba2^xii—Ba2—Ba2^vi	90.0000 (7)
Ba2ⁱ—Ba1—Ba2^iv	95.079 (14)	Ba2^xii—Ba2—Ba2^xiii	90.0000 (7)
Ba2ⁱ—Ba1—Ba2^v	89.943 (11)	Ba2^xii—Ba2—Sn	62.201 (13)
Ba2ⁱ—Ba1—Ba2^vi	119.705 (9)	Ba2^xii—Ba2—Sn^xiv	116.193 (16)
Ba2ⁱ—Ba1—Ba2^vii	59.870 (10)	Ba2^xii—Ba2—Sn^xv	57.732 (13)
Ba2ⁱ—Ba1—Sn^viii	62.957 (9)	Ba2^xii—Ba2—Sn^x	123.692 (15)
Ba2ⁱ—Ba1—Sn^ix	61.417 (8)	Ba2^xii—Ba2—O	134.591 (6)
Ba2ⁱ—Ba1—Sn^x	121.240 (10)	Ba2^xii—Ba2—O^x	44.941 (5)
Ba2ⁱ—Ba1—O	139.890 (13)	Ba2^vi—Ba2—Ba2^xiii	180.0 (5)
Ba2ⁱ—Ba1—O^xi	44.946 (8)	Ba2^vi—Ba2—Sn	59.243 (9)
Ba2ⁱⁱ—Ba1—Ba2ⁱⁱⁱ	173.727 (15)	Ba2^vi—Ba2—Sn^xiv	119.264 (12)
Ba2ⁱⁱ—Ba1—Ba2^iv	59.870 (10)	Ba2^vi—Ba2—Sn^xv	60.736 (9)
Ba2ⁱⁱ—Ba1—Ba2^v	119.705 (9)	Ba2^vi—Ba2—Sn^x	120.757 (12)
Ba2ⁱⁱ—Ba1—Ba2^vi	89.943 (11)	Ba2^vi—Ba2—O	45.059 (5)
Ba2ⁱⁱ—Ba1—Ba2^vii	95.079 (14)	Ba2^vi—Ba2—O^x	134.941 (5)
Ba2ⁱⁱ—Ba1—Sn^viii	62.957 (9)	Ba2^xiii—Ba2—Sn	120.757 (12)
Ba2ⁱⁱ—Ba1—Sn^ix	121.240 (10)	Ba2^xiii—Ba2—Sn^xiv	60.736 (9)
Ba2ⁱⁱ—Ba1—Sn^x	61.417 (8)	Ba2^xiii—Ba2—Sn^xv	119.264 (12)
Ba2ⁱⁱ—Ba1—O	44.946 (8)	Ba2^xiii—Ba2—Sn^x	59.243 (9)
Ba2ⁱⁱ—Ba1—O^xi	139.890 (13)	Ba2^xiii—Ba2—O	134.941 (5)
Ba2ⁱⁱⁱ—Ba1—Ba2^iv	119.705 (9)	Ba2^xiii—Ba2—O^x	45.059 (5)
Ba2ⁱⁱⁱ—Ba1—Ba2^v	59.929 (10)	Sn—Ba2—Sn^xiv	177.390 (13)
Ba2ⁱⁱⁱ—Ba1—Ba2^vi	84.808 (14)	Sn—Ba2—Sn^xv	89.944 (12)
Ba2ⁱⁱⁱ—Ba1—Ba2^vii	89.943 (11)	Sn—Ba2—Sn^x	92.666 (16)
Ba2ⁱⁱⁱ—Ba1—Sn^viii	122.947 (9)	Sn—Ba2—O	91.800 (13)
Ba2ⁱⁱⁱ—Ba1—Sn^ix	58.465 (9)	Sn—Ba2—O^x	91.784 (14)
Ba2ⁱⁱⁱ—Ba1—Sn^x	118.355 (12)	Sn^xiv—Ba2—Sn^xv	87.447 (16)
Ba2ⁱⁱⁱ—Ba1—O	129.711 (15)	Sn^xiv—Ba2—Sn^x	89.944 (12)
Ba2ⁱⁱⁱ—Ba1—O^xi	44.997 (8)	Sn^xiv—Ba2—O	88.132 (13)
Ba2^iv—Ba1—Ba2^v	173.727 (15)	Sn^xiv—Ba2—O^x	88.117 (13)
Ba2^iv—Ba1—Ba2^vi	60.035 (9)	Sn^xv—Ba2—Sn^x	177.390 (13)
Ba2^iv—Ba1—Ba2^vii	125.914 (17)	Sn^xv—Ba2—O	88.117 (13)
Ba2^iv—Ba1—Sn^viii	62.957 (9)	Sn^xv—Ba2—O^x	88.132 (13)
Ba2^iv—Ba1—Sn^ix	61.417 (8)	Sn^x—Ba2—O	91.784 (14)
Ba2^iv—Ba1—Sn^x	121.240 (10)	Sn^x—Ba2—O^x	91.800 (13)
Ba2^iv—Ba1—O	44.946 (8)	O—Ba2—O^x	174.81 (2)
Ba2^iv—Ba1—O^xi	139.890 (13)	Ba1^xviii—Sn—Ba1^ix	87.466 (14)
Ba2^v—Ba1—Ba2^vi	114.107 (17)	Ba1^xviii—Sn—Ba1^x	87.466 (14)
Ba2^v—Ba1—Ba2^vii	60.035 (9)	Ba1^xviii—Sn—Ba2	120.770 (11)
Ba2^v—Ba1—Sn^viii	122.947 (9)	Ba1^xviii—Sn—Ba2^xix	60.749 (11)
Ba2^v—Ba1—Sn^ix	118.355 (12)	Ba1^xviii—Sn—Ba2^xii	60.749 (11)
Ba2^v—Ba1—Sn^x	58.465 (9)	Ba1^xviii—Sn—Ba2ⁱⁱⁱ	120.770 (11)
Ba2^v—Ba1—O	129.711 (15)	Ba1^xviii—Sn—Ba2^xx	60.749 (11)
Ba2^v—Ba1—O^xi	44.997 (8)	Ba1^xviii—Sn—Ba2^v	120.770 (11)
Ba2^vi—Ba1—Ba2^vii	173.727 (15)	Ba1^xviii—Sn—Ba2^vi	120.770 (11)
Ba2^vi—Ba1—Sn^viii	122.947 (9)	Ba1^xviii—Sn—Ba2^xxi	60.749 (11)
Ba2^vi—Ba1—Sn^ix	58.465 (9)	Ba1^ix—Sn—Ba1^x	174.93 (3)
Ba2^vi—Ba1—Sn^x	118.355 (12)	Ba1^ix—Sn—Ba2	122.243 (12)
Ba2^vi—Ba1—O	44.997 (8)	Ba1^ix—Sn—Ba2^xix	59.339 (8)
Ba2^vi—Ba1—O^xi	129.711 (15)	Ba1^ix—Sn—Ba2^xii	117.824 (12)
Ba2^vii—Ba1—Sn^viii	62.957 (9)	Ba1^ix—Sn—Ba2ⁱⁱⁱ	60.772 (8)
Ba2^vii—Ba1—Sn^ix	121.240 (10)	Ba1^ix—Sn—Ba2^xx	59.339 (8)
Ba2^vii—Ba1—Sn^x	61.417 (8)	Ba1^ix—Sn—Ba2^v	122.243 (12)
Ba2^vii—Ba1—O	139.890 (13)	Ba1^ix—Sn—Ba2^vi	60.772 (8)
Ba2^vii—Ba1—O^xi	44.946 (8)	Ba1^ix—Sn—Ba2^xxi	117.824 (12)
Sn^viii—Ba1—Sn^ix	92.534 (14)	Ba1^x—Sn—Ba2	60.772 (8)
Sn^viii—Ba1—Sn^x	92.534 (14)	Ba1^x—Sn—Ba2^xix	117.824 (12)
Sn^viii—Ba1—O	93.596 (12)	Ba1^x—Sn—Ba2^xii	59.339 (8)
Sn^viii—Ba1—O^xi	93.596 (12)	Ba1^x—Sn—Ba2ⁱⁱⁱ	122.243 (12)
Sn^ix—Ba1—Sn^x	174.93 (2)	Ba1^x—Sn—Ba2^xx	117.824 (12)
Sn^ix—Ba1—O	89.8411 (13)	Ba1^x—Sn—Ba2^v	60.772 (8)
Sn^ix—Ba1—O^xi	89.8411 (13)	Ba1^x—Sn—Ba2^vi	122.243 (12)
Sn^x—Ba1—O	89.8411 (13)	Ba1^x—Sn—Ba2^xxi	59.339 (8)
Sn^x—Ba1—O^xi	89.8411 (13)	Ba2—Sn—Ba2^xix	177.390 (14)
O—Ba1—O^xi	172.81 (2)	Ba2—Sn—Ba2^xii	60.067 (9)
Ba1—Ba2—Ba1^xvi	173.727 (13)	Ba2—Sn—Ba2ⁱⁱⁱ	118.46 (2)
Ba1—Ba2—Ba1^xvii	90.057 (10)	Ba2—Sn—Ba2^xx	90.056 (11)
Ba1—Ba2—Ba1^x	95.192 (15)	Ba2—Sn—Ba2^v	87.334 (16)
Ba1—Ba2—Ba2ⁱⁱ	60.027 (11)	Ba2—Sn—Ba2^vi	61.514 (12)
Ba1—Ba2—Ba2^xii	125.866 (13)	Ba2—Sn—Ba2^xxi	119.933 (9)
Ba1—Ba2—Ba2^vi	60.036 (8)	Ba2^xix—Sn—Ba2^xii	121.50 (2)
Ba1—Ba2—Ba2^xiii	119.965 (11)	Ba2^xix—Sn—Ba2ⁱⁱⁱ	60.067 (9)
Ba1—Ba2—Sn	63.717 (16)	Ba2^xix—Sn—Ba2^xx	92.553 (16)
Ba1—Ba2—Sn^xiv	117.759 (15)	Ba2^xix—Sn—Ba2^v	90.056 (11)
Ba1—Ba2—Sn^xv	120.594 (9)	Ba2^xix—Sn—Ba2^vi	119.933 (9)
Ba1—Ba2—Sn^x	60.762 (11)	Ba2^xix—Sn—Ba2^xxi	58.528 (11)
Ba1—Ba2—O	45.054 (8)	Ba2^xii—Sn—Ba2ⁱⁱⁱ	177.390 (14)
Ba1—Ba2—O^x	140.132 (17)	Ba2^xii—Sn—Ba2^xx	58.528 (11)
Ba1^xvi—Ba2—Ba1^xvii	84.921 (14)	Ba2^xii—Sn—Ba2^v	119.933 (9)
Ba1^xvi—Ba2—Ba1^x	90.057 (10)	Ba2^xii—Sn—Ba2^vi	90.056 (11)
Ba1^xvi—Ba2—Ba2ⁱⁱ	113.987 (14)	Ba2^xii—Sn—Ba2^xxi	92.553 (16)
Ba1^xvi—Ba2—Ba2^xii	59.938 (11)	Ba2ⁱⁱⁱ—Sn—Ba2^xx	119.933 (9)
Ba1^xvi—Ba2—Ba2^vi	119.935 (12)	Ba2ⁱⁱⁱ—Sn—Ba2^v	61.514 (12)
Ba1^xvi—Ba2—Ba2^xiii	60.065 (8)	Ba2ⁱⁱⁱ—Sn—Ba2^vi	87.334 (16)
Ba1^xvi—Ba2—Sn	122.139 (15)	Ba2ⁱⁱⁱ—Sn—Ba2^xxi	90.056 (11)
Ba1^xvi—Ba2—Sn^xiv	56.294 (16)	Ba2^xx—Sn—Ba2^v	177.390 (14)
Ba1^xvi—Ba2—Sn^xv	59.244 (11)	Ba2^xx—Sn—Ba2^vi	60.067 (9)
Ba1^xvi—Ba2—Sn^x	119.130 (9)	Ba2^xx—Sn—Ba2^xxi	121.50 (2)
Ba1^xvi—Ba2—O	129.810 (17)	Ba2^v—Sn—Ba2^vi	118.46 (2)
Ba1^xvi—Ba2—O^x	45.003 (8)	Ba2^v—Sn—Ba2^xxi	60.067 (9)
Ba1^xvii—Ba2—Ba1^x	173.727 (13)	Ba2^vi—Sn—Ba2^xxi	177.390 (14)
Ba1^xvii—Ba2—Ba2ⁱⁱ	59.938 (11)	Ba1—O—Ba1^xvii	180.0 (5)
Ba1^xvii—Ba2—Ba2^xii	113.987 (14)	Ba1—O—Ba2	89.949 (13)
Ba1^xvii—Ba2—Ba2^vi	60.065 (8)	Ba1—O—Ba2ⁱⁱ	90.051 (13)
Ba1^xvii—Ba2—Ba2^xiii	119.935 (12)	Ba1—O—Ba2^iv	90.051 (13)
Ba1^xvii—Ba2—Sn	119.130 (9)	Ba1—O—Ba2^vi	89.949 (13)
Ba1^xvii—Ba2—Sn^xiv	59.244 (11)	Ba1^xvii—O—Ba2	90.051 (13)
Ba1^xvii—Ba2—Sn^xv	56.294 (16)	Ba1^xvii—O—Ba2ⁱⁱ	89.949 (13)
Ba1^xvii—Ba2—Sn^x	122.139 (15)	Ba1^xvii—O—Ba2^iv	89.949 (13)
Ba1^xvii—Ba2—O	45.003 (8)	Ba1^xvii—O—Ba2^vi	90.051 (13)
Ba1^xvii—Ba2—O^x	129.810 (17)	Ba2—O—Ba2ⁱⁱ	90.118 (11)
Ba1^x—Ba2—Ba2ⁱⁱ	125.866 (13)	Ba2—O—Ba2^iv	180.0 (5)
Ba1^x—Ba2—Ba2^xii	60.027 (11)	Ba2—O—Ba2^vi	89.882 (11)
Ba1^x—Ba2—Ba2^vi	119.965 (11)	Ba2ⁱⁱ—O—Ba2^iv	89.882 (11)
Ba1^x—Ba2—Ba2^xiii	60.036 (8)	Ba2ⁱⁱ—O—Ba2^vi	180.0 (5)
Ba1^x—Ba2—Sn	60.762 (11)	Ba2^iv—O—Ba2^vi	90.118 (11)
Ba1^x—Ba2—Sn^xiv	120.594 (9)

(Eu3GeO_100K) top

Crystal data top

Eu₃GeO	F(000) = 916
M_r = 544.5	D_x = 7.314 Mg m⁻³
Orthorhombic, Pbnm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P -2xab;-2yabc;-2zc	Cell parameters from 9414 reflections
a = 7.0448 (4) Å	θ = 3.5–35.1°
b = 7.0448 (4) Å	µ = 43.37 mm⁻¹
c = 9.9628 (6) Å	T = 100 K
V = 494.45 (5) Å³	Block, grey
Z = 4	0.05 × 0.04 × 0.02 mm

Data collection top

SMART APEX II, Bruker AXS diffractometer	2886 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.066
ωscan	θ_max = 35.2°, θ_min = 4.1°
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	h = −11→11
T_min = 0.035, T_max = 0.108	k = −11→11
10331 measured reflections	l = −16→15
2934 independent reflections

Refinement top

Refinement on F	0 constraints
R[F > 3σ(F)] = 0.049	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
wR(F) = 0.063	(Δ/σ)_max = 0.011
S = 1.46	Δρ_max = 2.87 e Å⁻³
2934 reflections	Δρ_min = −4.17 e Å⁻³
34 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 44E1 (6)

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

	x	y	z	U_iso*/U_eq
Eu1	−0.06223 (11)	−0.00835 (6)	0.25	0.00695 (17)
Eu2	0.21950 (6)	0.28019 (7)	0.03219 (4)	0.00815 (11)
Ge	0.4942 (3)	9.02340 (16)	0.25	0.0080 (3)
O	0	0	0	0.007 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Eu1	0.0075 (3)	0.0090 (3)	0.0043 (3)	0.00005 (12)	0	0
Eu2	0.0083 (2)	0.00808 (19)	0.00809 (17)	−0.00188 (13)	0.00024 (12)	−0.00009 (11)
Ge	0.0066 (5)	0.0096 (4)	0.0078 (6)	−0.0010 (5)	0	0
O	0.009 (5)	0.006 (5)	0.006 (7)	0.0040 (19)	−0.002 (3)	−0.001 (2)

Geometric parameters (Å, º) top

Eu1—Eu2	3.5749 (7)	Eu1—O	2.5297 (3)
Eu1—Eu2ⁱ	3.5775 (6)	Eu1—Oⁱ	2.5297 (3)
Eu1—Eu2ⁱⁱ	3.5718 (7)	Eu2—Eu2ⁱⁱⁱ	3.6055 (7)
Eu1—Eu2ⁱⁱⁱ	3.5849 (6)	Eu2—Eu2^viii	3.6055 (7)
Eu1—Eu2^iv	3.5775 (6)	Eu2—Eu2^vii	3.5485 (8)
Eu1—Eu2^v	3.5749 (7)	Eu2—Eu2^ix	3.5485 (8)
Eu1—Eu2^vi	3.5849 (6)	Eu2—Ge	3.4246 (13)
Eu1—Eu2^vii	3.5718 (7)	Eu2—Ge	3.1483 (12)
Eu1—Ge	3.133 (2)	Eu2—Ge	3.5123 (11)
Eu1—Ge	3.927 (2)	Eu2—O	2.5279 (5)
Eu1—Ge	3.3334 (13)	Eu2—O^viii	2.5309 (5)
Eu1—Ge	3.7765 (13)

Eu2—Eu1—Eu2ⁱ	162.43 (2)	Eu1^xi—Eu2—Eu2ⁱⁱⁱ	144.853 (17)
Eu2—Eu1—Eu2ⁱⁱ	103.34 (2)	Eu1^xi—Eu2—Eu2^viii	59.793 (14)
Eu2—Eu1—Eu2ⁱⁱⁱ	60.473 (11)	Eu1^xi—Eu2—Eu2^vii	109.398 (15)
Eu2—Eu1—Eu2^iv	89.959 (10)	Eu1^xi—Eu2—Eu2^ix	60.273 (12)
Eu2—Eu1—Eu2^v	74.749 (16)	Eu1^xi—Eu2—Ge	56.86 (2)
Eu2—Eu1—Eu2^vi	117.338 (16)	Eu1^xi—Eu2—Ge	71.19 (3)
Eu2—Eu1—Eu2^vii	59.540 (14)	Eu1^xi—Eu2—Ge	128.86 (3)
Eu2—Eu1—Ge	120.88 (2)	Eu1^xi—Eu2—O	144.710 (16)
Eu2—Eu1—Ge	54.080 (16)	Eu1^xi—Eu2—O^viii	45.090 (9)
Eu2—Eu1—Ge	118.88 (3)	Eu1^viii—Eu2—Eu2ⁱⁱⁱ	109.418 (16)
Eu2—Eu1—Ge	50.62 (2)	Eu1^viii—Eu2—Eu2^viii	59.626 (14)
Eu2—Eu1—O	45.001 (10)	Eu1^viii—Eu2—Eu2^vii	113.147 (14)
Eu2—Eu1—Oⁱ	119.23 (2)	Eu1^viii—Eu2—Eu2^ix	60.198 (11)
Eu2ⁱ—Eu1—Eu2ⁱⁱ	60.571 (11)	Eu1^viii—Eu2—Ge	119.43 (3)
Eu2ⁱ—Eu1—Eu2ⁱⁱⁱ	136.34 (2)	Eu1^viii—Eu2—Ge	120.11 (2)
Eu2ⁱ—Eu1—Eu2^iv	103.596 (17)	Eu1^viii—Eu2—Ge	52.37 (3)
Eu2ⁱ—Eu1—Eu2^v	89.959 (10)	Eu1^viii—Eu2—O	120.864 (15)
Eu2ⁱ—Eu1—Eu2^vi	59.396 (12)	Eu1^viii—Eu2—O^viii	44.881 (11)
Eu2ⁱ—Eu1—Eu2^vii	117.614 (17)	Eu2ⁱⁱⁱ—Eu2—Eu2^viii	155.351 (15)
Eu2ⁱ—Eu1—Ge	74.295 (19)	Eu2ⁱⁱⁱ—Eu2—Eu2^vii	90.069 (14)
Eu2ⁱ—Eu1—Ge	109.857 (17)	Eu2ⁱⁱⁱ—Eu2—Eu2^ix	103.618 (15)
Eu2ⁱ—Eu1—Ge	60.971 (18)	Eu2ⁱⁱⁱ—Eu2—Ge	127.05 (3)
Eu2ⁱ—Eu1—Ge	124.769 (13)	Eu2ⁱⁱⁱ—Eu2—Ge	73.71 (3)
Eu2ⁱ—Eu1—O	147.123 (18)	Eu2ⁱⁱⁱ—Eu2—Ge	57.50 (3)
Eu2ⁱ—Eu1—Oⁱ	44.959 (9)	Eu2ⁱⁱⁱ—Eu2—O	44.578 (10)
Eu2ⁱⁱ—Eu1—Eu2ⁱⁱⁱ	162.44 (2)	Eu2ⁱⁱⁱ—Eu2—O^viii	144.334 (17)
Eu2ⁱⁱ—Eu1—Eu2^iv	117.614 (17)	Eu2^viii—Eu2—Eu2^vii	76.382 (13)
Eu2ⁱⁱ—Eu1—Eu2^v	59.540 (14)	Eu2^viii—Eu2—Eu2^ix	89.931 (14)
Eu2ⁱⁱ—Eu1—Eu2^vi	90.029 (10)	Eu2^viii—Eu2—Ge	59.88 (3)
Eu2ⁱⁱ—Eu1—Eu2^vii	74.824 (17)	Eu2^viii—Eu2—Ge	130.85 (3)
Eu2ⁱⁱ—Eu1—Ge	134.751 (17)	Eu2^viii—Eu2—Ge	110.21 (3)
Eu2ⁱⁱ—Eu1—Ge	49.373 (15)	Eu2^viii—Eu2—O	118.876 (17)
Eu2ⁱⁱ—Eu1—Ge	59.34 (3)	Eu2^viii—Eu2—O^viii	44.510 (10)
Eu2ⁱⁱ—Eu1—Ge	109.15 (3)	Eu2^vii—Eu2—Eu2^ix	166.087 (16)
Eu2ⁱⁱ—Eu1—O	119.39 (2)	Eu2^vii—Eu2—Ge	53.64 (2)
Eu2ⁱⁱ—Eu1—Oⁱ	45.119 (11)	Eu2^vii—Eu2—Ge	126.74 (2)
Eu2ⁱⁱⁱ—Eu1—Eu2^iv	59.396 (12)	Eu2^vii—Eu2—Ge	116.47 (2)
Eu2ⁱⁱⁱ—Eu1—Eu2^v	117.338 (16)	Eu2^vii—Eu2—O	45.491 (10)
Eu2ⁱⁱⁱ—Eu1—Eu2^vi	103.297 (19)	Eu2^vii—Eu2—O^viii	120.848 (16)
Eu2ⁱⁱⁱ—Eu1—Eu2^vii	90.029 (10)	Eu2^ix—Eu2—Ge	117.12 (2)
Eu2ⁱⁱⁱ—Eu1—Ge	62.623 (16)	Eu2^ix—Eu2—Ge	61.17 (2)
Eu2ⁱⁱⁱ—Eu1—Ge	113.747 (16)	Eu2^ix—Eu2—Ge	70.35 (2)
Eu2ⁱⁱⁱ—Eu1—Ge	120.353 (18)	Eu2^ix—Eu2—O	148.124 (17)
Eu2ⁱⁱⁱ—Eu1—Ge	67.025 (18)	Eu2^ix—Eu2—O^viii	45.421 (10)
Eu2ⁱⁱⁱ—Eu1—O	44.909 (9)	Ge—Eu2—Ge	96.95 (3)
Eu2ⁱⁱⁱ—Eu1—Oⁱ	146.73 (2)	Ge—Eu2—Ge	166.08 (3)
Eu2^iv—Eu1—Eu2^v	162.43 (2)	Ge—Eu2—O	90.78 (3)
Eu2^iv—Eu1—Eu2^vi	136.34 (2)	Ge—Eu2—O^viii	87.83 (3)
Eu2^iv—Eu1—Eu2^vii	60.571 (11)	Ge—Eu2—Ge	96.96 (3)
Eu2^iv—Eu1—Ge	74.295 (19)	Ge—Eu2—O	102.70 (3)
Eu2^iv—Eu1—Ge	109.857 (17)	Ge—Eu2—O^viii	97.34 (3)
Eu2^iv—Eu1—Ge	60.971 (18)	Ge—Eu2—O	85.97 (3)
Eu2^iv—Eu1—Ge	124.769 (13)	Ge—Eu2—O^viii	90.59 (3)
Eu2^iv—Eu1—O	44.959 (9)	O—Eu2—O^viii	159.931 (18)
Eu2^iv—Eu1—Oⁱ	147.123 (18)	Eu1—Ge—Eu1	172.64 (4)
Eu2^v—Eu1—Eu2^vi	60.473 (11)	Eu1—Ge—Eu1	94.02 (4)
Eu2^v—Eu1—Eu2^vii	103.34 (2)	Eu1—Ge—Eu1	101.53 (4)
Eu2^v—Eu1—Ge	120.88 (2)	Eu1—Ge—Eu2	57.71 (3)
Eu2^v—Eu1—Ge	54.080 (16)	Eu1—Ge—Eu2	59.44 (3)
Eu2^v—Eu1—Ge	118.88 (3)	Eu1—Ge—Eu2	118.26 (3)
Eu2^v—Eu1—Ge	50.62 (2)	Eu1—Ge—Eu2	57.71 (3)
Eu2^v—Eu1—O	119.23 (2)	Eu1—Ge—Eu2	118.26 (3)
Eu2^v—Eu1—Oⁱ	45.001 (10)	Eu1—Ge—Eu2	59.44 (3)
Eu2^vi—Eu1—Eu2^vii	162.44 (2)	Eu1—Ge—Eu1	78.62 (4)
Eu2^vi—Eu1—Ge	62.623 (16)	Eu1—Ge—Eu1	85.83 (4)
Eu2^vi—Eu1—Ge	113.747 (16)	Eu1—Ge—Eu2	126.97 (3)
Eu2^vi—Eu1—Ge	120.353 (18)	Eu1—Ge—Eu2	115.99 (4)
Eu2^vi—Eu1—Ge	67.025 (18)	Eu1—Ge—Eu2	65.01 (3)
Eu2^vi—Eu1—O	146.73 (2)	Eu1—Ge—Eu2	126.97 (3)
Eu2^vi—Eu1—Oⁱ	44.909 (9)	Eu1—Ge—Eu2	65.01 (3)
Eu2^vii—Eu1—Ge	134.751 (17)	Eu1—Ge—Eu2	115.99 (4)
Eu2^vii—Eu1—Ge	49.373 (15)	Eu1—Ge—Eu1	164.45 (6)
Eu2^vii—Eu1—Ge	59.34 (3)	Eu1—Ge—Eu2	126.56 (3)
Eu2^vii—Eu1—Ge	109.15 (3)	Eu1—Ge—Eu2	61.37 (2)
Eu2^vii—Eu1—O	45.119 (11)	Eu1—Ge—Eu2	109.48 (3)
Eu2^vii—Eu1—Oⁱ	119.39 (2)	Eu1—Ge—Eu2	126.56 (3)
Ge—Eu1—Ge	172.64 (3)	Eu1—Ge—Eu2	109.48 (3)
Ge—Eu1—Ge	102.35 (4)	Eu1—Ge—Eu2	61.37 (2)
Ge—Eu1—Ge	93.19 (4)	Eu1—Ge—Eu2	63.80 (2)
Ge—Eu1—O	99.857 (17)	Eu1—Ge—Eu2	127.39 (3)
Ge—Eu1—Oⁱ	99.857 (17)	Eu1—Ge—Eu2	62.95 (2)
Ge—Eu1—Ge	85.00 (4)	Eu1—Ge—Eu2	63.80 (2)
Ge—Eu1—Ge	79.45 (4)	Eu1—Ge—Eu2	62.95 (2)
Ge—Eu1—O	79.960 (17)	Eu1—Ge—Eu2	127.39 (3)
Ge—Eu1—Oⁱ	79.960 (17)	Eu2—Ge—Eu2	117.00 (6)
Ge—Eu1—Ge	164.45 (5)	Eu2—Ge—Eu2	62.616 (15)
Ge—Eu1—O	89.891 (12)	Eu2—Ge—Eu2	78.64 (4)
Ge—Eu1—Oⁱ	89.891 (12)	Eu2—Ge—Eu2	123.67 (3)
Ge—Eu1—O	87.419 (12)	Eu2—Ge—Eu2	65.19 (3)
Ge—Eu1—Oⁱ	87.419 (12)	Eu2—Ge—Eu2	169.17 (3)
O—Eu1—Oⁱ	159.86 (3)	Eu2—Ge—Eu2	65.19 (3)
Eu1—Eu2—Eu1^x	90.041 (14)	Eu2—Ge—Eu2	83.036 (11)
Eu1—Eu2—Eu1^xi	104.102 (14)	Eu2—Ge—Eu2	87.15 (4)
Eu1—Eu2—Eu1^viii	165.720 (16)	Eu2—Ge—Eu2	123.67 (3)
Eu1—Eu2—Eu2ⁱⁱⁱ	59.901 (14)	Eu2—Ge—Eu2	106.34 (4)
Eu1—Eu2—Eu2^viii	125.681 (18)	Eu2—Ge—Eu2	83.036 (11)
Eu1—Eu2—Eu2^vii	60.187 (13)	Eu2—Ge—Eu2	62.616 (15)
Eu1—Eu2—Eu2^ix	129.172 (15)	Eu2—Ge—Eu2	117.00 (6)
Eu1—Eu2—Ge	68.21 (3)	Eu2—Ge—Eu2	169.17 (3)
Eu1—Eu2—Ge	68.01 (2)	Eu1—O—Eu1^x	180.0 (5)
Eu1—Eu2—Ge	117.33 (3)	Eu1—O—Eu2	89.958 (16)
Eu1—Eu2—O	45.041 (9)	Eu1—O—Eu2ⁱⁱⁱ	90.210 (17)
Eu1—Eu2—O^viii	149.122 (16)	Eu1—O—Eu2^iv	90.042 (16)
Eu1^x—Eu2—Eu1^xi	155.51 (2)	Eu1—O—Eu2^vii	89.790 (17)
Eu1^x—Eu2—Eu1^viii	75.911 (13)	Eu1^x—O—Eu2	90.042 (16)
Eu1^x—Eu2—Eu2ⁱⁱⁱ	59.636 (15)	Eu1^x—O—Eu2ⁱⁱⁱ	89.790 (17)
Eu1^x—Eu2—Eu2^viii	95.717 (17)	Eu1^x—O—Eu2^iv	89.958 (16)
Eu1^x—Eu2—Eu2^vii	60.405 (12)	Eu1^x—O—Eu2^vii	90.210 (17)
Eu1^x—Eu2—Eu2^ix	124.672 (14)	Eu2—O—Eu2ⁱⁱⁱ	90.912 (15)
Eu1^x—Eu2—Ge	112.97 (2)	Eu2—O—Eu2^iv	180.0 (5)
Eu1^x—Eu2—Ge	133.22 (4)	Eu2—O—Eu2^vii	89.088 (15)
Eu1^x—Eu2—Ge	56.08 (2)	Eu2ⁱⁱⁱ—O—Eu2^iv	89.088 (15)
Eu1^x—Eu2—O	44.999 (10)	Eu2ⁱⁱⁱ—O—Eu2^vii	180.0 (5)
Eu1^x—Eu2—O^viii	118.018 (16)	Eu2^iv—O—Eu2^vii	90.912 (15)
Eu1^xi—Eu2—Eu1^viii	89.971 (15)

Symmetry codes: (i) −x, −y, z+1/2; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x−1/2, −y+1/2, −z; (iv) −x, −y, −z; (v) x, y, −z+1/2; (vi) x−1/2, −y+1/2, z+1/2; (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, −y, z−1/2; (xi) −x+1/2, y+1/2, −z+1/2.

(Ca3SiO_295K) top

Crystal data top

Ca₃SiO	F(000) = 328
M_r = 164.3	D_x = 2.603 Mg m⁻³
Orthorhombic, Ibmm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I -2xc;-2y;-2zc	Cell parameters from 502 reflections
a = 6.6679 (16) Å	θ = 4.3–34.3°
b = 6.6679 (16) Å	µ = 4.02 mm⁻¹
c = 9.430 (2) Å	T = 295 K
V = 419.26 (17) Å³	Block, grey
Z = 4	0.02 × 0.02 × 0.01 mm

Data collection top

SMART APEX I, Bruker AXS diffractometer	991 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.041
ωscan	θ_max = 35.4°, θ_min = 3.7°
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	h = −10→10
T_min = 0.143, T_max = 0.273	k = −10→10
2722 measured reflections	l = −15→14
1444 independent reflections

Refinement top

Refinement on F	0 constraints
R[F > 3σ(F)] = 0.090	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
wR(F) = 0.087	(Δ/σ)_max = 0.001
S = 1.40	Δρ_max = 0.97 e Å⁻³
1444 reflections	Δρ_min = −1.19 e Å⁻³
19 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 109E2 (5)

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

	x	y	z	U_iso*/U_eq
Ca1	−0.0182 (10)	0	0.25	0.0287 (17)
Ca2	0.25	0.25	0.01433 (18)	0.0196 (7)
Si	0.5113 (13)	0	0.25	0.0118 (14)
O	0	0	0	0.0143 (10)*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ca1	0.028 (3)	0.056 (4)	0.0020 (7)	0	0	0
Ca2	0.0114 (9)	0.0244 (17)	0.0230 (6)	−0.0032 (6)	0	0
Si	0.008 (3)	0.011 (3)	0.0168 (13)	0	0	0

Geometric parameters (Å, º) top

Ca1—Ca2	3.304 (4)	Ca1—O	2.3606 (11)
Ca1—Ca2ⁱ	3.373 (3)	Ca1—O^xi	2.3606 (11)
Ca1—Ca2ⁱⁱ	3.373 (3)	Ca2—Ca2ⁱⁱ	3.3449 (16)
Ca1—Ca2ⁱⁱⁱ	3.304 (4)	Ca2—Ca2^xii	3.3449 (16)
Ca1—Ca2^iv	3.373 (3)	Ca2—Ca2^vi	3.3340 (16)
Ca1—Ca2^v	3.304 (4)	Ca2—Ca2^xiii	3.3340 (16)
Ca1—Ca2^vi	3.304 (4)	Ca2—Si	3.279 (5)
Ca1—Ca2^vii	3.373 (3)	Ca2—Si^xiv	3.395 (4)
Ca1—Si^viii	3.137 (11)	Ca2—Si^xv	3.395 (4)
Ca1—Si	3.531 (11)	Ca2—Si^x	3.279 (5)
Ca1—Si^ix	3.3343 (16)	Ca2—O	2.3613 (8)
Ca1—Si^x	3.3343 (16)	Ca2—O^x	2.3613 (8)

Ca2—Ca1—Ca2ⁱ	173.88 (17)	Ca1^x—Ca2—Si^xiv	119.99 (6)
Ca2—Ca1—Ca2ⁱⁱ	60.11 (2)	Ca1^x—Ca2—Si^xv	119.20 (16)
Ca2—Ca1—Ca2ⁱⁱⁱ	114.46 (19)	Ca1^x—Ca2—Si^x	64.87 (16)
Ca2—Ca1—Ca2^iv	90.02 (3)	Ca1^x—Ca2—O	140.97 (8)
Ca2—Ca1—Ca2^v	84.54 (11)	Ca1^x—Ca2—O^x	45.59 (5)
Ca2—Ca1—Ca2^vi	60.60 (7)	Ca2ⁱⁱ—Ca2—Ca2^xii	170.73 (7)
Ca2—Ca1—Ca2^vii	119.71 (3)	Ca2ⁱⁱ—Ca2—Ca2^vi	90.000 (3)
Ca2—Ca1—Si^viii	122.77 (9)	Ca2ⁱⁱ—Ca2—Ca2^xiii	90.000 (3)
Ca2—Ca1—Si	57.23 (9)	Ca2ⁱⁱ—Ca2—Si	125.76 (14)
Ca2—Ca1—Si^ix	119.80 (14)	Ca2ⁱⁱ—Ca2—Si^xiv	58.22 (13)
Ca2—Ca1—Si^x	59.21 (10)	Ca2ⁱⁱ—Ca2—Si^xv	114.08 (14)
Ca2—Ca1—O	45.61 (6)	Ca2ⁱⁱ—Ca2—Si^x	61.65 (13)
Ca2—Ca1—O^xi	130.08 (18)	Ca2ⁱⁱ—Ca2—O	44.906 (10)
Ca2ⁱ—Ca1—Ca2ⁱⁱ	125.47 (19)	Ca2ⁱⁱ—Ca2—O^x	134.348 (16)
Ca2ⁱ—Ca1—Ca2ⁱⁱⁱ	60.11 (2)	Ca2^xii—Ca2—Ca2^vi	90.000 (3)
Ca2ⁱ—Ca1—Ca2^iv	95.27 (11)	Ca2^xii—Ca2—Ca2^xiii	90.000 (3)
Ca2ⁱ—Ca1—Ca2^v	90.02 (3)	Ca2^xii—Ca2—Si	61.65 (13)
Ca2ⁱ—Ca1—Ca2^vi	119.71 (3)	Ca2^xii—Ca2—Si^xiv	114.08 (14)
Ca2ⁱ—Ca1—Ca2^vii	59.23 (6)	Ca2^xii—Ca2—Si^xv	58.22 (13)
Ca2ⁱ—Ca1—Si^viii	62.73 (10)	Ca2^xii—Ca2—Si^x	125.76 (14)
Ca2ⁱ—Ca1—Si	117.27 (10)	Ca2^xii—Ca2—O	134.348 (16)
Ca2ⁱ—Ca1—Si^ix	60.81 (9)	Ca2^xii—Ca2—O^x	44.906 (10)
Ca2ⁱ—Ca1—Si^x	120.03 (12)	Ca2^vi—Ca2—Ca2^xiii	180.0 (5)
Ca2ⁱ—Ca1—O	139.59 (15)	Ca2^vi—Ca2—Si	59.45 (5)
Ca2ⁱ—Ca1—O^xi	44.41 (5)	Ca2^vi—Ca2—Si^xiv	119.41 (6)
Ca2ⁱⁱ—Ca1—Ca2ⁱⁱⁱ	173.88 (17)	Ca2^vi—Ca2—Si^xv	60.59 (5)
Ca2ⁱⁱ—Ca1—Ca2^iv	59.23 (6)	Ca2^vi—Ca2—Si^x	120.55 (6)
Ca2ⁱⁱ—Ca1—Ca2^v	119.71 (3)	Ca2^vi—Ca2—O	45.094 (10)
Ca2ⁱⁱ—Ca1—Ca2^vi	90.02 (3)	Ca2^vi—Ca2—O^x	134.906 (11)
Ca2ⁱⁱ—Ca1—Ca2^vii	95.27 (11)	Ca2^xiii—Ca2—Si	120.55 (6)
Ca2ⁱⁱ—Ca1—Si^viii	62.73 (10)	Ca2^xiii—Ca2—Si^xiv	60.59 (5)
Ca2ⁱⁱ—Ca1—Si	117.27 (10)	Ca2^xiii—Ca2—Si^xv	119.41 (6)
Ca2ⁱⁱ—Ca1—Si^ix	120.03 (12)	Ca2^xiii—Ca2—Si^x	59.45 (5)
Ca2ⁱⁱ—Ca1—Si^x	60.81 (9)	Ca2^xiii—Ca2—O	134.906 (11)
Ca2ⁱⁱ—Ca1—O	44.41 (5)	Ca2^xiii—Ca2—O^x	45.094 (10)
Ca2ⁱⁱ—Ca1—O^xi	139.59 (15)	Si—Ca2—Si^xiv	175.07 (16)
Ca2ⁱⁱⁱ—Ca1—Ca2^iv	119.71 (3)	Si—Ca2—Si^xv	89.94 (11)
Ca2ⁱⁱⁱ—Ca1—Ca2^v	60.60 (7)	Si—Ca2—Si^x	94.67 (12)
Ca2ⁱⁱⁱ—Ca1—Ca2^vi	84.54 (11)	Si—Ca2—O	93.15 (11)
Ca2ⁱⁱⁱ—Ca1—Ca2^vii	90.02 (3)	Si—Ca2—O^x	91.29 (11)
Ca2ⁱⁱⁱ—Ca1—Si^viii	122.77 (9)	Si^xiv—Ca2—Si^xv	85.51 (11)
Ca2ⁱⁱⁱ—Ca1—Si	57.23 (9)	Si^xiv—Ca2—Si^x	89.94 (11)
Ca2ⁱⁱⁱ—Ca1—Si^ix	59.21 (10)	Si^xiv—Ca2—O	88.49 (11)
Ca2ⁱⁱⁱ—Ca1—Si^x	119.80 (14)	Si^xiv—Ca2—O^x	86.69 (11)
Ca2ⁱⁱⁱ—Ca1—O	130.08 (18)	Si^xv—Ca2—Si^x	175.07 (16)
Ca2ⁱⁱⁱ—Ca1—O^xi	45.61 (6)	Si^xv—Ca2—O	86.69 (11)
Ca2^iv—Ca1—Ca2^v	173.88 (17)	Si^xv—Ca2—O^x	88.49 (11)
Ca2^iv—Ca1—Ca2^vi	60.11 (2)	Si^x—Ca2—O	91.29 (11)
Ca2^iv—Ca1—Ca2^vii	125.47 (19)	Si^x—Ca2—O^x	93.15 (11)
Ca2^iv—Ca1—Si^viii	62.73 (10)	O—Ca2—O^x	173.44 (8)
Ca2^iv—Ca1—Si	117.27 (10)	Ca1—Si—Ca1^xviii	180.0 (5)
Ca2^iv—Ca1—Si^ix	60.81 (9)	Ca1—Si—Ca1^ix	90.79 (19)
Ca2^iv—Ca1—Si^x	120.03 (12)	Ca1—Si—Ca1^x	90.79 (19)
Ca2^iv—Ca1—O	44.41 (5)	Ca1—Si—Ca2	57.90 (13)
Ca2^iv—Ca1—O^xi	139.59 (15)	Ca1—Si—Ca2^xix	117.96 (13)
Ca2^v—Ca1—Ca2^vi	114.46 (19)	Ca1—Si—Ca2^xii	117.96 (13)
Ca2^v—Ca1—Ca2^vii	60.11 (2)	Ca1—Si—Ca2ⁱⁱⁱ	57.90 (13)
Ca2^v—Ca1—Si^viii	122.77 (9)	Ca1—Si—Ca2^xx	117.96 (13)
Ca2^v—Ca1—Si	57.23 (9)	Ca1—Si—Ca2^v	57.90 (13)
Ca2^v—Ca1—Si^ix	119.80 (14)	Ca1—Si—Ca2^vi	57.90 (13)
Ca2^v—Ca1—Si^x	59.21 (10)	Ca1—Si—Ca2^xxi	117.96 (13)
Ca2^v—Ca1—O	130.08 (18)	Ca1^xviii—Si—Ca1^ix	89.21 (19)
Ca2^v—Ca1—O^xi	45.61 (6)	Ca1^xviii—Si—Ca1^x	89.21 (19)
Ca2^vi—Ca1—Ca2^vii	173.88 (17)	Ca1^xviii—Si—Ca2	122.10 (13)
Ca2^vi—Ca1—Si^viii	122.77 (9)	Ca1^xviii—Si—Ca2^xix	62.04 (13)
Ca2^vi—Ca1—Si	57.23 (9)	Ca1^xviii—Si—Ca2^xii	62.04 (13)
Ca2^vi—Ca1—Si^ix	59.21 (10)	Ca1^xviii—Si—Ca2ⁱⁱⁱ	122.10 (13)
Ca2^vi—Ca1—Si^x	119.80 (14)	Ca1^xviii—Si—Ca2^xx	62.04 (13)
Ca2^vi—Ca1—O	45.61 (6)	Ca1^xviii—Si—Ca2^v	122.10 (13)
Ca2^vi—Ca1—O^xi	130.08 (18)	Ca1^xviii—Si—Ca2^vi	122.10 (13)
Ca2^vii—Ca1—Si^viii	62.73 (10)	Ca1^xviii—Si—Ca2^xxi	62.04 (13)
Ca2^vii—Ca1—Si	117.27 (10)	Ca1^ix—Si—Ca1^x	178.4 (3)
Ca2^vii—Ca1—Si^ix	120.03 (12)	Ca1^ix—Si—Ca2	121.04 (15)
Ca2^vii—Ca1—Si^x	60.81 (9)	Ca1^ix—Si—Ca2^xix	60.17 (7)
Ca2^vii—Ca1—O	139.59 (15)	Ca1^ix—Si—Ca2^xii	118.98 (14)
Ca2^vii—Ca1—O^xi	44.41 (5)	Ca1^ix—Si—Ca2ⁱⁱⁱ	59.94 (8)
Si^viii—Ca1—Si	180.0 (5)	Ca1^ix—Si—Ca2^xx	60.17 (7)
Si^viii—Ca1—Si^ix	90.79 (19)	Ca1^ix—Si—Ca2^v	121.04 (15)
Si^viii—Ca1—Si^x	90.79 (19)	Ca1^ix—Si—Ca2^vi	59.94 (8)
Si^viii—Ca1—O	92.95 (15)	Ca1^ix—Si—Ca2^xxi	118.98 (14)
Si^viii—Ca1—O^xi	92.95 (15)	Ca1^x—Si—Ca2	59.94 (8)
Si—Ca1—Si^ix	89.21 (19)	Ca1^x—Si—Ca2^xix	118.98 (14)
Si—Ca1—Si^x	89.21 (19)	Ca1^x—Si—Ca2^xii	60.17 (7)
Si—Ca1—O	87.05 (15)	Ca1^x—Si—Ca2ⁱⁱⁱ	121.04 (15)
Si—Ca1—O^xi	87.05 (15)	Ca1^x—Si—Ca2^xx	118.98 (14)
Si^ix—Ca1—Si^x	178.4 (3)	Ca1^x—Si—Ca2^v	59.94 (8)
Si^ix—Ca1—O	89.959 (11)	Ca1^x—Si—Ca2^vi	121.04 (15)
Si^ix—Ca1—O^xi	89.959 (11)	Ca1^x—Si—Ca2^xxi	60.17 (7)
Si^x—Ca1—O	89.959 (11)	Ca2—Si—Ca2^xix	175.1 (2)
Si^x—Ca1—O^xi	89.959 (11)	Ca2—Si—Ca2^xii	60.13 (2)
O—Ca1—O^xi	174.1 (3)	Ca2—Si—Ca2ⁱⁱⁱ	115.8 (3)
Ca1—Ca2—Ca1^xvi	173.88 (13)	Ca2—Si—Ca2^xx	90.06 (3)
Ca1—Ca2—Ca1^xvii	89.98 (8)	Ca2—Si—Ca2^v	85.33 (15)
Ca1—Ca2—Ca1^x	95.46 (9)	Ca2—Si—Ca2^vi	61.11 (10)
Ca1—Ca2—Ca2ⁱⁱ	60.98 (10)	Ca2—Si—Ca2^xxi	119.81 (3)
Ca1—Ca2—Ca2^xii	126.43 (10)	Ca2^xix—Si—Ca2^xii	124.1 (3)
Ca1—Ca2—Ca2^vi	59.70 (4)	Ca2^xix—Si—Ca2ⁱⁱⁱ	60.13 (2)
Ca1—Ca2—Ca2^xiii	120.30 (5)	Ca2^xix—Si—Ca2^xx	94.49 (15)
Ca1—Ca2—Si	64.87 (16)	Ca2^xix—Si—Ca2^v	90.06 (3)
Ca1—Ca2—Si^xiv	119.20 (16)	Ca2^xix—Si—Ca2^vi	119.81 (3)
Ca1—Ca2—Si^xv	119.99 (6)	Ca2^xix—Si—Ca2^xxi	58.82 (8)
Ca1—Ca2—Si^x	60.86 (7)	Ca2^xii—Si—Ca2ⁱⁱⁱ	175.1 (2)
Ca1—Ca2—O	45.59 (5)	Ca2^xii—Si—Ca2^xx	58.82 (8)
Ca1—Ca2—O^x	140.97 (8)	Ca2^xii—Si—Ca2^v	119.81 (3)
Ca1^xvi—Ca2—Ca1^xvii	84.73 (9)	Ca2^xii—Si—Ca2^vi	90.06 (3)
Ca1^xvi—Ca2—Ca1^x	89.98 (8)	Ca2^xii—Si—Ca2^xxi	94.49 (15)
Ca1^xvi—Ca2—Ca2ⁱⁱ	113.39 (11)	Ca2ⁱⁱⁱ—Si—Ca2^xx	119.81 (3)
Ca1^xvi—Ca2—Ca2^xii	58.91 (10)	Ca2ⁱⁱⁱ—Si—Ca2^v	61.11 (10)
Ca1^xvi—Ca2—Ca2^vi	119.61 (5)	Ca2ⁱⁱⁱ—Si—Ca2^vi	85.33 (15)
Ca1^xvi—Ca2—Ca2^xiii	60.39 (4)	Ca2ⁱⁱⁱ—Si—Ca2^xxi	90.06 (3)
Ca1^xvi—Ca2—Si	120.56 (16)	Ca2^xx—Si—Ca2^v	175.1 (2)
Ca1^xvi—Ca2—Si^xiv	55.22 (16)	Ca2^xx—Si—Ca2^vi	60.13 (2)
Ca1^xvi—Ca2—Si^xv	59.03 (5)	Ca2^xx—Si—Ca2^xxi	124.1 (3)
Ca1^xvi—Ca2—Si^x	119.54 (5)	Ca2^v—Si—Ca2^vi	115.8 (3)
Ca1^xvi—Ca2—O	129.05 (8)	Ca2^v—Si—Ca2^xxi	60.13 (2)
Ca1^xvi—Ca2—O^x	44.39 (6)	Ca2^vi—Si—Ca2^xxi	175.1 (2)
Ca1^xvii—Ca2—Ca1^x	173.88 (13)	Ca1—O—Ca1^xvii	180.0 (5)
Ca1^xvii—Ca2—Ca2ⁱⁱ	58.91 (10)	Ca1—O—Ca2	88.81 (12)
Ca1^xvii—Ca2—Ca2^xii	113.39 (11)	Ca1—O—Ca2ⁱⁱ	91.19 (12)
Ca1^xvii—Ca2—Ca2^vi	60.39 (4)	Ca1—O—Ca2^iv	91.19 (12)
Ca1^xvii—Ca2—Ca2^xiii	119.61 (5)	Ca1—O—Ca2^vi	88.81 (12)
Ca1^xvii—Ca2—Si	119.54 (5)	Ca1^xvii—O—Ca2	91.19 (12)
Ca1^xvii—Ca2—Si^xiv	59.03 (5)	Ca1^xvii—O—Ca2ⁱⁱ	88.81 (12)
Ca1^xvii—Ca2—Si^xv	55.22 (16)	Ca1^xvii—O—Ca2^iv	88.81 (12)
Ca1^xvii—Ca2—Si^x	120.56 (16)	Ca1^xvii—O—Ca2^vi	91.19 (12)
Ca1^xvii—Ca2—O	44.39 (6)	Ca2—O—Ca2ⁱⁱ	90.19 (2)
Ca1^xvii—Ca2—O^x	129.05 (8)	Ca2—O—Ca2^iv	180.0 (5)
Ca1^x—Ca2—Ca2ⁱⁱ	126.43 (10)	Ca2—O—Ca2^vi	89.81 (2)
Ca1^x—Ca2—Ca2^xii	60.98 (10)	Ca2ⁱⁱ—O—Ca2^iv	89.81 (2)
Ca1^x—Ca2—Ca2^vi	120.30 (5)	Ca2ⁱⁱ—O—Ca2^vi	180.0 (5)
Ca1^x—Ca2—Ca2^xiii	59.70 (4)	Ca2^iv—O—Ca2^vi	90.19 (2)
Ca1^x—Ca2—Si	60.86 (7)

(Ca3GeO_100K) top

Crystal data top

Ca₃GeO	F(000) = 400
M_r = 208.8	D_x = 3.296 Mg m⁻³
Orthorhombic, Ibmm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -I -2xc;-2y;-2zc	Cell parameters from 1561 reflections
a = 6.6761 (7) Å	θ = 4.3–35.3°
b = 6.6761 (7) Å	µ = 10.73 mm⁻¹
c = 9.4414 (5) Å	T = 100 K
V = 420.81 (7) Å³	Block, grey
Z = 4	0.03 × 0.02 × 0.02 mm

Data collection top

SMART APEX I, Bruker AXS diffractometer	1601 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.020
ωscan	θ_max = 35.3°, θ_min = 3.7°
Absorption correction: multi-scan Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of Göttingen. Germany.	h = −10→10
T_min = 0.192, T_max = 0.273	k = −10→10
3170 measured reflections	l = −14→14
1650 independent reflections

Refinement top

Refinement on F	0 constraints
R[F > 3σ(F)] = 0.026	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0001F²)
wR(F) = 0.029	(Δ/σ)_max = 0.002
S = 1.05	Δρ_max = 0.37 e Å⁻³
1650 reflections	Δρ_min = −0.36 e Å⁻³
23 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: −18E1 (6)

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

	x	y	z	U_iso*/U_eq
Ca1	−0.02827 (11)	0	0.25	0.01110 (19)
Ca2	0.25	0.25	0.01402 (6)	0.01119 (15)
Ge	0.49974 (8)	0	0.25	0.00971 (12)
O	0	0	0	0.0090 (7)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Ca1	0.0128 (3)	0.0137 (4)	0.0068 (2)	0	0	0
Ca2	0.0104 (3)	0.0105 (3)	0.01262 (19)	−0.00307 (12)	0	0
Ge	0.0103 (2)	0.0103 (3)	0.00852 (15)	0	0	0
O	0.0082 (13)	0.0091 (15)	0.0097 (9)	0	−0.0009 (8)	0

Geometric parameters (Å, º) top

Ca1—Ca2	3.3468 (6)	Ca1—O	2.3679 (3)
Ca1—Ca2ⁱ	3.3452 (6)	Ca1—O^xi	2.3679 (3)
Ca1—Ca2ⁱⁱ	3.3452 (6)	Ca2—Ca2ⁱⁱ	3.3485 (7)
Ca1—Ca2ⁱⁱⁱ	3.3468 (6)	Ca2—Ca2^xii	3.3485 (7)
Ca1—Ca2^iv	3.3452 (6)	Ca2—Ca2^vi	3.3380 (7)
Ca1—Ca2^v	3.3468 (6)	Ca2—Ca2^xiii	3.3380 (7)
Ca1—Ca2^vi	3.3468 (6)	Ca2—Ge	3.2449 (5)
Ca1—Ca2^vii	3.3452 (6)	Ca2—Ge^xiv	3.4338 (5)
Ca1—Ge^viii	3.1511 (11)	Ca2—Ge^xv	3.4338 (5)
Ca1—Ge	3.5250 (12)	Ca2—Ge^x	3.2449 (5)
Ca1—Ge^ix	3.3435 (7)	Ca2—O	2.3641 (4)
Ca1—Ge^x	3.3435 (7)	Ca2—O^x	2.3641 (4)

Ca2—Ca1—Ca2ⁱ	172.10 (2)	Ca1^x—Ca2—Ge^xiv	120.728 (7)
Ca2—Ca1—Ca2ⁱⁱ	60.050 (8)	Ca1^x—Ca2—Ge^xv	117.102 (14)
Ca2—Ca1—Ca2ⁱⁱⁱ	112.57 (2)	Ca1^x—Ca2—Ge^x	64.635 (16)
Ca2—Ca1—Ca2^iv	89.908 (10)	Ca1^x—Ca2—O	141.37 (2)
Ca2—Ca1—Ca2^v	83.474 (16)	Ca1^x—Ca2—O^x	45.033 (9)
Ca2—Ca1—Ca2^vi	59.828 (11)	Ca2ⁱⁱ—Ca2—Ca2^xii	170.93 (2)
Ca2—Ca1—Ca2^vii	119.530 (8)	Ca2ⁱⁱ—Ca2—Ca2^vi	90.0000 (10)
Ca2—Ca1—Ge^viii	123.717 (12)	Ca2ⁱⁱ—Ca2—Ca2^xiii	90.0000 (10)
Ca2—Ca1—Ge	56.283 (12)	Ca2ⁱⁱ—Ca2—Ge	124.506 (15)
Ca2—Ca1—Ge^ix	117.792 (15)	Ca2ⁱⁱ—Ca2—Ge^xiv	57.150 (11)
Ca2—Ca1—Ge^x	58.027 (8)	Ca2ⁱⁱ—Ca2—Ge^xv	115.319 (16)
Ca2—Ca1—O	44.941 (10)	Ca2ⁱⁱ—Ca2—Ge^x	62.747 (12)
Ca2—Ca1—O^xi	128.27 (2)	Ca2ⁱⁱ—Ca2—O	44.910 (4)
Ca2ⁱ—Ca1—Ca2ⁱⁱ	127.47 (2)	Ca2ⁱⁱ—Ca2—O^x	134.376 (6)
Ca2ⁱ—Ca1—Ca2ⁱⁱⁱ	60.050 (8)	Ca2^xii—Ca2—Ca2^vi	90.0000 (10)
Ca2ⁱ—Ca1—Ca2^iv	96.345 (16)	Ca2^xii—Ca2—Ca2^xiii	90.0000 (10)
Ca2ⁱ—Ca1—Ca2^v	89.908 (10)	Ca2^xii—Ca2—Ge	62.747 (12)
Ca2ⁱ—Ca1—Ca2^vi	119.530 (8)	Ca2^xii—Ca2—Ge^xiv	115.319 (16)
Ca2ⁱ—Ca1—Ca2^vii	59.858 (10)	Ca2^xii—Ca2—Ge^xv	57.150 (11)
Ca2ⁱ—Ca1—Ge^viii	63.736 (12)	Ca2^xii—Ca2—Ge^x	124.506 (15)
Ca2ⁱ—Ca1—Ge	116.264 (12)	Ca2^xii—Ca2—O	134.376 (6)
Ca2ⁱ—Ca1—Ge^ix	61.777 (7)	Ca2^xii—Ca2—O^x	44.910 (4)
Ca2ⁱ—Ca1—Ge^x	121.556 (11)	Ca2^vi—Ca2—Ca2^xiii	180.0 (5)
Ca2ⁱ—Ca1—O	141.083 (17)	Ca2^vi—Ca2—Ge	59.046 (9)
Ca2ⁱ—Ca1—O^xi	44.967 (9)	Ca2^vi—Ca2—Ge^xiv	119.082 (14)
Ca2ⁱⁱ—Ca1—Ca2ⁱⁱⁱ	172.10 (2)	Ca2^vi—Ca2—Ge^xv	60.918 (9)
Ca2ⁱⁱ—Ca1—Ca2^iv	59.858 (10)	Ca2^vi—Ca2—Ge^x	120.954 (14)
Ca2ⁱⁱ—Ca1—Ca2^v	119.530 (8)	Ca2^vi—Ca2—O	45.090 (4)
Ca2ⁱⁱ—Ca1—Ca2^vi	89.908 (10)	Ca2^vi—Ca2—O^x	134.910 (5)
Ca2ⁱⁱ—Ca1—Ca2^vii	96.345 (16)	Ca2^xiii—Ca2—Ge	120.954 (14)
Ca2ⁱⁱ—Ca1—Ge^viii	63.736 (12)	Ca2^xiii—Ca2—Ge^xiv	60.918 (9)
Ca2ⁱⁱ—Ca1—Ge	116.264 (12)	Ca2^xiii—Ca2—Ge^xv	119.082 (14)
Ca2ⁱⁱ—Ca1—Ge^ix	121.556 (11)	Ca2^xiii—Ca2—Ge^x	59.046 (9)
Ca2ⁱⁱ—Ca1—Ge^x	61.777 (7)	Ca2^xiii—Ca2—O	134.910 (5)
Ca2ⁱⁱ—Ca1—O	44.967 (9)	Ca2^xiii—Ca2—O^x	45.090 (4)
Ca2ⁱⁱ—Ca1—O^xi	141.083 (17)	Ge—Ca2—Ge^xiv	176.815 (14)
Ca2ⁱⁱⁱ—Ca1—Ca2^iv	119.530 (8)	Ge—Ca2—Ge^xv	89.910 (8)
Ca2ⁱⁱⁱ—Ca1—Ca2^v	59.828 (11)	Ge—Ca2—Ge^x	93.275 (16)
Ca2ⁱⁱⁱ—Ca1—Ca2^vi	83.474 (16)	Ge—Ca2—O	92.181 (12)
Ca2ⁱⁱⁱ—Ca1—Ca2^vii	89.908 (10)	Ge—Ca2—O^x	92.225 (12)
Ca2ⁱⁱⁱ—Ca1—Ge^viii	123.717 (12)	Ge^xiv—Ca2—Ge^xv	86.906 (14)
Ca2ⁱⁱⁱ—Ca1—Ge	56.283 (12)	Ge^xiv—Ca2—Ge^x	89.910 (8)
Ca2ⁱⁱⁱ—Ca1—Ge^ix	58.027 (8)	Ge^xiv—Ca2—O	87.650 (12)
Ca2ⁱⁱⁱ—Ca1—Ge^x	117.792 (15)	Ge^xiv—Ca2—O^x	87.691 (13)
Ca2ⁱⁱⁱ—Ca1—O	128.27 (2)	Ge^xv—Ca2—Ge^x	176.815 (14)
Ca2ⁱⁱⁱ—Ca1—O^xi	44.941 (10)	Ge^xv—Ca2—O	87.691 (13)
Ca2^iv—Ca1—Ca2^v	172.10 (2)	Ge^xv—Ca2—O^x	87.650 (12)
Ca2^iv—Ca1—Ca2^vi	60.050 (8)	Ge^x—Ca2—O	92.225 (12)
Ca2^iv—Ca1—Ca2^vii	127.47 (2)	Ge^x—Ca2—O^x	92.181 (12)
Ca2^iv—Ca1—Ge^viii	63.736 (12)	O—Ca2—O^x	173.58 (3)
Ca2^iv—Ca1—Ge	116.264 (12)	Ca1—Ge—Ca1^xviii	180.0 (5)
Ca2^iv—Ca1—Ge^ix	61.777 (7)	Ca1—Ge—Ca1^ix	93.266 (15)
Ca2^iv—Ca1—Ge^x	121.556 (11)	Ca1—Ge—Ca1^x	93.266 (15)
Ca2^iv—Ca1—O	44.967 (9)	Ca1—Ge—Ca2	59.082 (9)
Ca2^iv—Ca1—O^xi	141.083 (17)	Ca1—Ge—Ca2^xix	119.116 (9)
Ca2^v—Ca1—Ca2^vi	112.57 (2)	Ca1—Ge—Ca2^xii	119.116 (9)
Ca2^v—Ca1—Ca2^vii	60.050 (8)	Ca1—Ge—Ca2ⁱⁱⁱ	59.082 (9)
Ca2^v—Ca1—Ge^viii	123.717 (12)	Ca1—Ge—Ca2^xx	119.116 (9)
Ca2^v—Ca1—Ge	56.283 (12)	Ca1—Ge—Ca2^v	59.082 (9)
Ca2^v—Ca1—Ge^ix	117.792 (15)	Ca1—Ge—Ca2^vi	59.082 (9)
Ca2^v—Ca1—Ge^x	58.027 (8)	Ca1—Ge—Ca2^xxi	119.116 (9)
Ca2^v—Ca1—O	128.27 (2)	Ca1^xviii—Ge—Ca1^ix	86.734 (15)
Ca2^v—Ca1—O^xi	44.941 (10)	Ca1^xviii—Ge—Ca1^x	86.734 (15)
Ca2^vi—Ca1—Ca2^vii	172.10 (2)	Ca1^xviii—Ge—Ca2	120.918 (9)
Ca2^vi—Ca1—Ge^viii	123.717 (12)	Ca1^xviii—Ge—Ca2^xix	60.884 (9)
Ca2^vi—Ca1—Ge	56.283 (12)	Ca1^xviii—Ge—Ca2^xii	60.884 (9)
Ca2^vi—Ca1—Ge^ix	58.027 (8)	Ca1^xviii—Ge—Ca2ⁱⁱⁱ	120.918 (9)
Ca2^vi—Ca1—Ge^x	117.792 (15)	Ca1^xviii—Ge—Ca2^xx	60.884 (9)
Ca2^vi—Ca1—O	44.941 (10)	Ca1^xviii—Ge—Ca2^v	120.918 (9)
Ca2^vi—Ca1—O^xi	128.27 (2)	Ca1^xviii—Ge—Ca2^vi	120.918 (9)
Ca2^vii—Ca1—Ge^viii	63.736 (12)	Ca1^xviii—Ge—Ca2^xxi	60.884 (9)
Ca2^vii—Ca1—Ge	116.264 (12)	Ca1^ix—Ge—Ca1^x	173.47 (2)
Ca2^vii—Ca1—Ge^ix	121.556 (11)	Ca1^ix—Ge—Ca2	122.874 (11)
Ca2^vii—Ca1—Ge^x	61.777 (7)	Ca1^ix—Ge—Ca2^xix	59.137 (9)
Ca2^vii—Ca1—O	141.083 (17)	Ca1^ix—Ge—Ca2^xii	117.229 (11)
Ca2^vii—Ca1—O^xi	44.967 (9)	Ca1^ix—Ge—Ca2ⁱⁱⁱ	61.037 (9)
Ge^viii—Ca1—Ge	180.0 (5)	Ca1^ix—Ge—Ca2^xx	59.137 (9)
Ge^viii—Ca1—Ge^ix	93.266 (15)	Ca1^ix—Ge—Ca2^v	122.874 (11)
Ge^viii—Ca1—Ge^x	93.266 (15)	Ca1^ix—Ge—Ca2^vi	61.037 (9)
Ge^viii—Ca1—O	94.571 (18)	Ca1^ix—Ge—Ca2^xxi	117.229 (11)
Ge^viii—Ca1—O^xi	94.571 (18)	Ca1^x—Ge—Ca2	61.037 (9)
Ge—Ca1—Ge^ix	86.734 (15)	Ca1^x—Ge—Ca2^xix	117.229 (11)
Ge—Ca1—Ge^x	86.734 (15)	Ca1^x—Ge—Ca2^xii	59.137 (9)
Ge—Ca1—O	85.429 (18)	Ca1^x—Ge—Ca2ⁱⁱⁱ	122.874 (11)
Ge—Ca1—O^xi	85.429 (18)	Ca1^x—Ge—Ca2^xx	117.229 (11)
Ge^ix—Ca1—Ge^x	173.47 (3)	Ca1^x—Ge—Ca2^v	61.037 (9)
Ge^ix—Ca1—O	89.740 (2)	Ca1^x—Ge—Ca2^vi	122.874 (11)
Ge^ix—Ca1—O^xi	89.740 (2)	Ca1^x—Ge—Ca2^xxi	59.137 (9)
Ge^x—Ca1—O	89.740 (2)	Ca2—Ge—Ca2^xix	176.815 (12)
Ge^x—Ca1—O^xi	89.740 (2)	Ca2—Ge—Ca2^xii	60.103 (8)
O—Ca1—O^xi	170.86 (4)	Ca2—Ge—Ca2ⁱⁱⁱ	118.164 (17)
Ca1—Ca2—Ca1^xvi	172.099 (18)	Ca2—Ge—Ca2^xx	90.090 (10)
Ca1—Ca2—Ca1^xvii	90.092 (10)	Ca2—Ge—Ca2^v	86.725 (14)
Ca1—Ca2—Ca1^x	96.526 (17)	Ca2—Ge—Ca2^vi	61.909 (10)
Ca1—Ca2—Ca2ⁱⁱ	59.952 (13)	Ca2—Ge—Ca2^xxi	119.897 (8)
Ca1—Ca2—Ca2^xii	127.300 (17)	Ca2^xix—Ge—Ca2^xii	121.769 (17)
Ca1—Ca2—Ca2^vi	60.086 (9)	Ca2^xix—Ge—Ca2ⁱⁱⁱ	60.103 (8)
Ca1—Ca2—Ca2^xiii	119.914 (13)	Ca2^xix—Ge—Ca2^xx	93.094 (13)
Ca1—Ca2—Ge	64.635 (16)	Ca2^xix—Ge—Ca2^v	90.090 (10)
Ca1—Ca2—Ge^xiv	117.102 (14)	Ca2^xix—Ge—Ca2^vi	119.897 (8)
Ca1—Ca2—Ge^xv	120.728 (7)	Ca2^xix—Ge—Ca2^xxi	58.164 (9)
Ca1—Ca2—Ge^x	60.936 (10)	Ca2^xii—Ge—Ca2ⁱⁱⁱ	176.815 (12)
Ca1—Ca2—O	45.033 (9)	Ca2^xii—Ge—Ca2^xx	58.164 (9)
Ca1—Ca2—O^x	141.37 (2)	Ca2^xii—Ge—Ca2^v	119.897 (8)
Ca1^xvi—Ca2—Ca1^xvii	83.655 (16)	Ca2^xii—Ge—Ca2^vi	90.090 (10)
Ca1^xvi—Ca2—Ca1^x	90.092 (10)	Ca2^xii—Ge—Ca2^xxi	93.094 (13)
Ca1^xvi—Ca2—Ca2ⁱⁱ	112.471 (18)	Ca2ⁱⁱⁱ—Ge—Ca2^xx	119.897 (8)
Ca1^xvi—Ca2—Ca2^xii	59.998 (14)	Ca2ⁱⁱⁱ—Ge—Ca2^v	61.909 (10)
Ca1^xvi—Ca2—Ca2^vi	119.929 (14)	Ca2ⁱⁱⁱ—Ge—Ca2^vi	86.725 (14)
Ca1^xvi—Ca2—Ca2^xiii	60.071 (10)	Ca2ⁱⁱⁱ—Ge—Ca2^xxi	90.090 (10)
Ca1^xvi—Ca2—Ge	122.744 (15)	Ca2^xx—Ge—Ca2^v	176.815 (12)
Ca1^xvi—Ca2—Ge^xiv	55.380 (16)	Ca2^xx—Ge—Ca2^vi	60.103 (8)
Ca1^xvi—Ca2—Ge^xv	59.086 (10)	Ca2^xx—Ge—Ca2^xxi	121.769 (17)
Ca1^xvi—Ca2—Ge^x	118.841 (8)	Ca2^v—Ge—Ca2^vi	118.164 (17)
Ca1^xvi—Ca2—O	128.53 (2)	Ca2^v—Ge—Ca2^xxi	60.103 (8)
Ca1^xvi—Ca2—O^x	45.059 (10)	Ca2^vi—Ge—Ca2^xxi	176.815 (12)
Ca1^xvii—Ca2—Ca1^x	172.099 (18)	Ca1—O—Ca1^xvii	180.0 (5)
Ca1^xvii—Ca2—Ca2ⁱⁱ	59.998 (14)	Ca1—O—Ca2	90.026 (18)
Ca1^xvii—Ca2—Ca2^xii	112.471 (18)	Ca1—O—Ca2ⁱⁱ	89.974 (18)
Ca1^xvii—Ca2—Ca2^vi	60.071 (10)	Ca1—O—Ca2^iv	89.974 (18)
Ca1^xvii—Ca2—Ca2^xiii	119.929 (14)	Ca1—O—Ca2^vi	90.026 (18)
Ca1^xvii—Ca2—Ge	118.841 (8)	Ca1^xvii—O—Ca2	89.974 (18)
Ca1^xvii—Ca2—Ge^xiv	59.086 (10)	Ca1^xvii—O—Ca2ⁱⁱ	90.026 (18)
Ca1^xvii—Ca2—Ge^xv	55.380 (16)	Ca1^xvii—O—Ca2^iv	90.026 (18)
Ca1^xvii—Ca2—Ge^x	122.744 (15)	Ca1^xvii—O—Ca2^vi	89.974 (18)
Ca1^xvii—Ca2—O	45.059 (10)	Ca2—O—Ca2ⁱⁱ	90.180 (9)
Ca1^xvii—Ca2—O^x	128.53 (2)	Ca2—O—Ca2^iv	180.0 (5)
Ca1^x—Ca2—Ca2ⁱⁱ	127.300 (17)	Ca2—O—Ca2^vi	89.820 (9)
Ca1^x—Ca2—Ca2^xii	59.952 (13)	Ca2ⁱⁱ—O—Ca2^iv	89.820 (9)
Ca1^x—Ca2—Ca2^vi	119.914 (13)	Ca2ⁱⁱ—O—Ca2^vi	180.0 (5)
Ca1^x—Ca2—Ca2^xiii	60.086 (9)	Ca2^iv—O—Ca2^vi	90.180 (9)
Ca1^x—Ca2—Ge	60.936 (10)

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Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text