Structure of fluorite-like compound based on Nd5Mo3O16 with lead partly substituting for neodymium

Antipin, A.M.; Sorokina, N.I.; Alekseeva, O.A.; Kuskova, A.N.; Kharitonova, E.P.; Orlova, E.I.; Voronkova, V.I.

doi:10.1107/S2052520615003315

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Structure of fluorite-like compound based on Nd₅Mo₃O₁₆ with lead partly substituting for neodymium

A. M. Antipin, N. I. Sorokina, O. A. Alekseeva, A. N. Kuskova, E. P. Kharitonova, E. I. Orlova and V. I. Voronkova

A single crystal of Nd₅Mo₃O₁₆ with lead partly substituting for neodymium, which has a fluorite-like structure, was studied by precision X-ray diffraction, high-resolution transmission microscopy and EDX microanalysis. The crystal structure is determined in the space group $Pn\bar 3n$ . It was found that the Pb atoms substitute in part for Nd atoms in the structure and are located in the vicinity of Nd2 positions. Partial substitutions of Mo cations for Nd positions and of Nd for Mo positions in crystals of the Ln₅Mo₃O₁₆ oxide family are corroborated by X-ray diffraction for the first time. The first experimental verification of the location of an additional oxygen ion in the voids abutting MoO₄ tetrahedra was obtained.

Keywords: precision X-ray diffraction; high-resolution transmission microscopy; EDX microanalysis; electron-ion conductors.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520615003315/bp5077sup1.cif Contains datablocks global, I
	Structure factor file (CIF format) https://doi.org/10.1107/S2052520615003315/bp5077Isup2.hkl Contains datablock I

CCDC reference: 1050401

Computing details top

Figures top

(I) top

Crystal data top

Mo_2.603Nd_4.365O_16.47Pb_0.335	F(000) = 2122
M_r = 1212.3	D_x = 5.979 Mg m⁻³
Cubic, Pn3n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 4a;2bc;3	µ = 23.12 mm⁻¹
a = 11.0421 (11) Å	T = 293 K
V = 1346.3 (2) Å³	Sphere, light violet
Z = 4	0.30 × 0.30 × 0.30 × 0.15 (radius) mm

Data collection top

Oxford Diffraction CCD diffractometer	1174 independent reflections
Radiation source: X-ray tube	771 reflections with I > 3σ(I)
Graphite monochromator	R_int = 0.032
ω scans	θ_max = 49.7°, θ_min = 4.5°
Absorption correction: for a sphere Jana2006 (Petricek, Dusek & Palatinus, 2000)	h = −22→23
T_min = 0.895, T_max = 1.000	k = −23→23
111689 measured reflections	l = −23→23

Refinement top

Refinement on F	0 constraints
R[F² > 2σ(F²)] = 0.020	Weighting scheme based on measured s.u.'s w = 1/(σ²(F) + 0.0016F²)
wR(F²) = 0.057	(Δ/σ)_max = 0.032
S = 1.06	Δρ_max = 0.80 e Å⁻³
1174 reflections	Δρ_min = −0.79 e Å⁻³
48 parameters	Extinction correction: B-C type 2 (Becker & Coppens, 1974)
0 restraints	Extinction coefficient: 3200 (300)

Crystal data top

Mo_2.603Nd_4.365O_16.47Pb_0.335	Z = 4
M_r = 1212.3	Mo Kα radiation
Cubic, Pn3n	µ = 23.12 mm⁻¹
a = 11.0421 (11) Å	T = 293 K
V = 1346.3 (2) Å³	0.30 × 0.30 × 0.30 × 0.15 (radius) mm

Data collection top

Oxford Diffraction CCD diffractometer	1174 independent reflections
Absorption correction: for a sphere Jana2006 (Petricek, Dusek & Palatinus, 2000)	771 reflections with I > 3σ(I)
T_min = 0.895, T_max = 1.000	R_int = 0.032
111689 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.020	48 parameters
wR(F²) = 0.057	0 restraints
S = 1.06	Δρ_max = 0.80 e Å⁻³
1174 reflections	Δρ_min = −0.79 e Å⁻³

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Nd1	0.24051 (3)	0	0	0.00954 (6)	0.8887
Nd2	0.25	0.25	0.25	0.01022 (10)	0.6722
Pb	0.262 (2)	0.246 (4)	0.242257	0.019 (2)*	0.0279
Mo1	0.25	0	0.5	0.0078 (4)	0.4546
O1	0.12963 (15)	0.12963 (15)	0.12963 (15)	0.0141 (3)
O2	0.33486 (16)	0.42350 (18)	0.11374 (15)	0.0205 (4)	0.8763
Mo2	0.262579	0.271591	0.205117	0.031 (10)*	0.0075
Mo3	0.288 (2)	0.218 (3)	0.243 (4)	0.040 (5)*	0.0188
Nd3	0.2279 (8)	0.0150 (9)	0.5157 (10)	0.0073 (14)*	0.0212
Mo1_1	0.2653 (7)	0.000 (3)	0.503 (3)	0.0071 (12)*	0.077
Nd1_1	0.219619	0	0	0.13 (3)*	0.0333
O2_1	0.3678 (19)	0.3781 (14)	0.1222 (14)	0.013 (6)*	0.085 (13)
O2_2	0.301 (3)	0.451 (3)	0.151 (3)	0.032 (5)*	0.0633
O3	0.5	0.5	0	0.08 (3)*	0.12

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd1	0.00878 (11)	0.00993 (10)	0.00993 (10)	0	0	0
Nd2	0.01022 (18)	0.01022 (18)	0.01022 (18)	−0.0013 (2)	−0.0013 (2)	−0.0013 (2)
Mo1	0.0023 (9)	0.0105 (6)	0.0105 (6)	0	0	0
O1	0.0141 (5)	0.0141 (5)	0.0141 (5)	0.0005 (3)	0.0005 (3)	0.0005 (3)
O2	0.0216 (6)	0.0210 (7)	0.0189 (6)	−0.0030 (6)	−0.0042 (5)	−0.0002 (5)

Bond lengths (Å) top

Nd1—O1	2.366 (2)	O2—Nd3^xxxiii	1.741 (10)
Nd1—O1ⁱ	2.366 (2)	O2—Nd3^x	1.730 (11)
Nd1—O1ⁱⁱ	2.366 (2)	O2—Nd3^xxxiv	1.633 (10)
Nd1—O1ⁱⁱⁱ	2.366 (2)	O2—Nd3^xxxv	2.590 (10)
Nd1—O2^iv	2.575 (2)	O2—Nd3^xxxvi	2.967 (10)
Nd1—O2^v	2.575 (2)	O2—Mo1_1^viii	2.84 (3)
Nd1—O2^vi	2.575 (2)	O2—Mo1_1^xxxi	2.80 (3)
Nd1—O2^vii	2.575 (2)	O2—Mo1_1^xxxii	1.71 (3)
Nd1—Nd1_1	0.2308 (3)	O2—Mo1_1^xxxiii	1.68 (3)
Nd1—O2_1^iv	2.499 (16)	O2—Mo1_1^x	1.90 (3)
Nd1—O2_1^v	2.499 (16)	O2—Mo1_1^xxxiv	1.85 (3)
Nd1—O2_1^vi	2.499 (16)	O2—Mo1_1^xxxv	3.03 (2)
Nd1—O2_1^vii	2.499 (16)	O2—Mo1_1^xxxvi	3.05 (2)
Nd1—O2_2^iv	2.56 (3)	O2—Nd1_1^xi	2.725 (2)
Nd1—O2_2^v	2.56 (3)	O2—O2_1	0.628 (16)
Nd1—O2_2^vi	2.56 (3)	O2—O2_1^xxviii	3.422 (11)
Nd1—O2_2^vii	2.56 (3)	O2—O2_1ⁱⁱ	2.716 (12)
Nd1—O3^iv	2.8652 (7)	O2—O2_1^xxix	2.35 (2)
Nd2—Pb	0.16 (2)	O2—O2_1^xii	3.230 (12)
Nd2—Pb^viii	0.16 (2)	O2—O2_1^iv	3.26 (2)
Nd2—Pb^ix	0.16 (2)	O2—O2_1^xi	2.412 (11)
Nd2—Pb^x	0.16 (2)	O2—O2_1^xiii	3.471 (17)
Nd2—Pb^iv	0.16 (2)	O2—O2_1^xxx	3.136 (18)
Nd2—Pb^xi	0.16 (2)	O2—O2_2	0.63 (3)
Nd2—O1	2.303 (2)	O2—O2_2^xxviii	3.26 (3)
Nd2—O1^x	2.303 (2)	O2—O2_2ⁱⁱ	3.47 (3)
Nd2—O2	2.610 (2)	O2—O2_2^xxix	3.33 (3)
Nd2—O2^viii	2.610 (2)	O2—O2_2^xii	2.75 (3)
Nd2—O2^ix	2.610 (2)	O2—O2_2^xxxvii	3.21 (3)
Nd2—O2^x	2.610 (2)	O2—O2_2^iv	2.58 (3)
Nd2—O2^iv	2.610 (2)	O2—O2_2^xi	3.40 (3)
Nd2—O2^xi	2.610 (2)	O2—O2_2^xiii	2.48 (3)
Nd2—Mo2	0.5672 (1)	O2—O2_2^xxx	3.01 (3)
Nd2—Mo2^viii	0.5672 (1)	O2—O3	2.369 (2)
Nd2—Mo2^ix	0.5672 (1)	Mo2—Mo2^viii	0.9753 (1)
Nd2—Mo2^x	0.5672 (1)	Mo2—Mo2^ix	0.9753 (1)
Nd2—Mo2^iv	0.5672 (1)	Mo2—Mo2^x	1.1345 (2)
Nd2—Mo2^xi	0.5672 (1)	Mo2—Mo2^iv	0.5794 (1)
Nd2—Mo3	0.55 (3)	Mo2—Mo2^xi	0.5794 (1)
Nd2—Mo3^viii	0.55 (3)	Mo2—Mo3	0.78 (4)
Nd2—Mo3^ix	0.55 (3)	Mo2—Mo3^viii	0.32 (4)
Nd2—Mo3^x	0.55 (3)	Mo2—Mo3^ix	1.09 (3)
Nd2—Mo3^iv	0.55 (3)	Mo2—Mo3^x	0.81 (4)
Nd2—Mo3^xi	0.55 (3)	Mo2—Mo3^iv	1.08 (3)
Nd2—O2_1	2.386 (15)	Mo2—Mo3^xi	0.28 (4)
Nd2—O2_1^viii	2.386 (15)	Mo2—Nd3^xxxi	3.481 (10)
Nd2—O2_1^ix	2.386 (15)	Mo2—Nd3^xxxiii	3.171 (11)
Nd2—O2_1^x	2.386 (15)	Mo2—Nd3^x	3.395 (11)
Nd2—O2_1^iv	2.386 (15)	Mo2—Nd3^xxxiv	3.405 (10)
Nd2—O2_1^xi	2.386 (15)	Mo2—Nd3^xxxv	3.224 (10)
Nd2—O2_2	2.54 (3)	Mo2—Mo1_1^viii	3.49 (3)
Nd2—O2_2^viii	2.54 (3)	Mo2—Mo1_1^xxxi	3.44 (3)
Nd2—O2_2^ix	2.54 (3)	Mo2—Mo1_1^xxxii	3.41 (3)
Nd2—O2_2^x	2.54 (3)	Mo2—Mo1_1^xxxiii	3.37 (3)
Nd2—O2_2^iv	2.54 (3)	Mo2—Mo1_1^x	3.43 (3)
Nd2—O2_2^xi	2.54 (3)	Mo2—Mo1_1^xxxiv	3.38 (3)
Pb—Pb^viii	0.28 (4)	Mo2—Mo1_1^xxxv	3.47 (3)
Pb—Pb^ix	0.28 (4)	Mo2—O2_1	1.892 (16)
Pb—Pb^x	0.33 (3)	Mo2—O2_1^viii	2.681 (13)
Pb—Pb^iv	0.16 (4)	Mo2—O2_1^ix	2.755 (17)
Pb—Pb^xi	0.16 (4)	Mo2—O2_1^x	2.907 (15)
Pb—O1	2.31 (3)	Mo2—O2_1^iv	2.201 (17)
Pb—O1^x	2.31 (3)	Mo2—O2_1^xi	2.108 (13)
Pb—O2	2.55 (3)	Mo2—O1	2.304 (2)
Pb—O2^viii	2.77 (2)	Mo2—O2_2	2.11 (3)
Pb—O2^ix	2.52 (3)	Mo2—O2_2^viii	3.00 (3)
Pb—O2^x	2.68 (3)	Mo2—O2_2^ix	2.69 (3)
Pb—O2^iv	2.46 (2)	Mo2—O2_2^xii	3.23 (3)
Pb—O2^xi	2.71 (3)	Mo2—O2_2^xxxvii	3.47 (3)
Pb—Mo2	0.50 (3)	Mo2—O2_2^x	3.01 (3)
Pb—Mo2^viii	0.73 (2)	Mo2—O2_2^iv	2.13 (3)
Pb—Mo2^ix	0.52 (4)	Mo2—O2_2^xi	2.51 (3)
Pb—Mo2^x	0.670 (16)	Mo2—O2_2^xiii	3.02 (3)
Pb—Mo2^iv	0.41 (2)	Mo3—Mo3^viii	0.96 (4)
Pb—Mo2^xi	0.66 (4)	Mo3—Mo3^ix	0.96 (4)
Pb—Mo3	0.42 (5)	Mo3—Mo3^x	1.11 (4)
Pb—Mo3^viii	0.58 (5)	Mo3—Mo3^iv	0.55 (5)
Pb—Mo3^ix	0.70 (3)	Mo3—Mo3^xi	0.55 (5)
Pb—Mo3^x	0.70 (4)	Mo3—Nd3^xxxviii	3.12 (3)
Pb—Mo3^iv	0.58 (4)	Mo3—Nd3^xi	3.39 (3)
Pb—Mo3^xi	0.42 (3)	Mo3—Nd3^xxxix	3.37 (3)
Pb—O2_1	2.29 (3)	Mo3—Nd3^xxxv	3.37 (4)
Pb—O2_1^viii	2.54 (3)	Mo3—Nd3^xxv	3.49 (4)
Pb—O2_1^ix	2.33 (3)	Mo3—Mo1_1^xxi	3.39 (4)
Pb—O2_1^x	2.49 (3)	Mo3—Mo1_1^xxxviii	3.34 (4)
Pb—O2_1^iv	2.23 (3)	Mo3—Mo1_1^xi	3.38 (4)
Pb—O2_1^xi	2.45 (3)	Mo3—Mo1_1^xxxix	3.34 (4)
Pb—O2_2	2.51 (5)	Mo3—O2_1	2.38 (4)
Pb—O2_2^viii	2.68 (4)	Mo3—O2_1^viii	2.89 (4)
Pb—O2_2^ix	2.42 (4)	Mo3—O2_1^ix	2.00 (4)
Pb—O2_2^xii	3.38 (4)	Mo3—O2_1^x	2.51 (4)
Pb—O2_2^x	2.57 (5)	Mo3—O2_1^iv	1.92 (4)
Pb—O2_2^iv	2.40 (4)	Mo3—O2_1^xi	2.83 (3)
Pb—O2_2^xi	2.66 (4)	Mo3—O1	2.36 (3)
Pb—O2_2^xiii	3.48 (4)	Mo3—O2_2	2.77 (5)
Pb—O2_2^vii	3.43 (5)	Mo3—O2_2^viii	2.90 (5)
Mo1—O2^ix	2.927 (2)	Mo3—O2_2^ix	2.05 (4)
Mo1—O2^xiv	2.927 (2)	Mo3—O2_2^xii	3.19 (4)
Mo1—O2^xv	1.780 (2)	Mo3—O2_2^xv	3.46 (5)
Mo1—O2^xvi	1.780 (2)	Mo3—O2_2^x	2.41 (5)
Mo1—O2^x	1.780 (2)	Mo3—O2_2^iv	2.26 (5)
Mo1—O2^xvii	1.780 (2)	Mo3—O2_2^xi	3.05 (4)
Mo1—O2^xviii	2.927 (2)	Mo3—O2_2^vii	3.06 (5)
Mo1—O2^xix	2.927 (2)	Nd3—Nd3^xxiii	0.484 (15)
Mo1—Mo2^ix	3.4727 (5)	Nd3—Nd3^xl	3.343 (13)
Mo1—Mo2^xiv	3.4727 (5)	Nd3—Nd3^xxiv	0.596 (13)
Mo1—Mo2^xv	3.3927 (5)	Nd3—Nd3^xxv	0.596 (13)
Mo1—Mo2^xvi	3.3927 (5)	Nd3—Mo1_1	0.468 (19)
Mo1—Mo2^x	3.3927 (5)	Nd3—Mo1_1^xxiii	0.49 (2)
Mo1—Mo2^xvii	3.3927 (5)	Nd3—Mo1_1^xli	3.48 (3)
Mo1—Mo2^xviii	3.4727 (5)	Nd3—Mo1_1^xxiv	0.28 (3)
Mo1—Mo2^xix	3.4727 (5)	Nd3—Mo1_1^xxv	0.23 (3)
Mo1—Mo3^xx	3.36 (3)	Nd3—O2_1^ix	2.610 (19)
Mo1—Mo3^xxi	3.36 (3)	Nd3—O2_1^xiv	2.584 (18)
Mo1—Mo3^iv	3.36 (3)	Nd3—O2_1^xv	2.27 (2)
Mo1—Mo3^xxii	3.36 (3)	Nd3—O2_1^xvi	2.646 (19)
Mo1—Nd3	0.344 (10)	Nd3—O2_1^x	2.200 (18)
Mo1—Nd3^xxiii	0.344 (10)	Nd3—O2_1^xvii	2.186 (18)
Mo1—Nd3^xxiv	0.344 (10)	Nd3—O2_1^xviii	2.099 (19)
Mo1—Nd3^xxv	0.344 (10)	Nd3—O2_1^xix	2.515 (19)
Mo1—Mo1_1	0.172 (10)	Nd3—O2_2^viii	3.35 (3)
Mo1—Mo1_1^xxiii	0.172 (10)	Nd3—O2_2^xv	1.74 (3)
Mo1—Mo1_1^xxiv	0.172 (10)	Nd3—O2_2^xvi	2.13 (3)
Mo1—Mo1_1^xxv	0.172 (10)	Nd3—O2_2^x	1.91 (3)
Mo1—O2_1^ix	2.437 (16)	Nd3—O2_2^xvii	1.68 (3)
Mo1—O2_1^xiv	2.437 (16)	Nd3—O2_2^xviii	3.20 (3)
Mo1—O2_1^xv	2.308 (15)	Nd3—O2_2^xlii	3.44 (3)
Mo1—O2_1^xvi	2.308 (15)	Nd3—O3^ix	3.014 (9)
Mo1—O2_1^x	2.308 (15)	Nd3—O3^x	2.528 (9)
Mo1—O2_1^xvii	2.308 (15)	Mo1_1—Mo1_1^xxiii	0.07 (5)
Mo1—O2_1^xviii	2.437 (16)	Mo1_1—Mo1_1^xxiv	0.341 (13)
Mo1—O2_1^xix	2.437 (16)	Mo1_1—Mo1_1^xxv	0.341 (13)
Mo1—O2_2^xv	1.84 (3)	Mo1_1—O2_1^ix	2.36 (3)
Mo1—O2_2^xvi	1.84 (3)	Mo1_1—O2_1^xiv	2.32 (3)
Mo1—O2_2^x	1.84 (3)	Mo1_1—O2_1^xv	2.20 (3)
Mo1—O2_2^xvii	1.84 (3)	Mo1_1—O2_1^xvi	2.24 (3)
Mo1—O3^ix	2.7605 (6)	Mo1_1—O2_1^x	2.43 (3)
Mo1—O3^x	2.7605 (6)	Mo1_1—O2_1^xvii	2.39 (3)
O1—O1ⁱⁱ	2.862 (3)	Mo1_1—O2_1^xviii	2.52 (3)
O1—O1ⁱⁱⁱ	2.862 (3)	Mo1_1—O2_1^xix	2.56 (3)
O1—O1^xxvi	2.862 (3)	Mo1_1—O2_2^ix	3.46 (4)
O1—O2^x	2.921 (3)	Mo1_1—O2_2^xiv	3.42 (4)
O1—O2^iv	2.921 (3)	Mo1_1—O2_2^xv	1.79 (5)
O1—O2^xi	2.921 (3)	Mo1_1—O2_2^xvi	1.81 (5)
O1—Mo2	2.304 (2)	Mo1_1—O2_2^x	1.93 (5)
O1—Mo2^viii	2.304 (2)	Mo1_1—O2_2^xvii	1.87 (5)
O1—Mo2^ix	2.304 (2)	Mo1_1—O2_2^xlii	3.46 (5)
O1—Mo2^x	2.437 (2)	Mo1_1—O3^ix	2.592 (8)
O1—Mo2^iv	2.437 (2)	Mo1_1—O3^x	2.930 (8)
O1—Mo2^xi	2.437 (2)	Nd1_1—Nd1_1^viii	3.4295 (5)
O1—Mo3	2.36 (3)	Nd1_1—Nd1_1^xliii	3.4295 (5)
O1—Mo3^viii	2.36 (3)	Nd1_1—Nd1_1^ix	3.4295 (5)
O1—Mo3^ix	2.36 (3)	Nd1_1—Nd1_1^xliv	3.4295 (5)
O1—Mo3^x	2.37 (4)	Nd1_1—O2_1^iv	2.645 (15)
O1—Mo3^iv	2.37 (4)	Nd1_1—O1	2.255 (2)
O1—Mo3^xi	2.37 (4)	Nd1_1—O1ⁱ	2.255 (2)
O1—Nd1_1	2.255 (2)	Nd1_1—O1ⁱⁱ	2.255 (2)
O1—Nd1_1^viii	2.255 (2)	Nd1_1—O1ⁱⁱⁱ	2.255 (2)
O1—Nd1_1^ix	2.255 (2)	Nd1_1—O2^iv	2.725 (2)
O1—O2_1^x	2.744 (11)	Nd1_1—O2^v	2.725 (2)
O1—O2_1^iv	2.744 (11)	Nd1_1—O2^vi	2.725 (2)
O1—O2_1^xi	2.744 (11)	Nd1_1—O2^vii	2.725 (2)
O1—O2_2^x	2.69 (3)	Nd1_1—O2_1^v	2.645 (15)
O1—O2_2^iv	2.69 (3)	Nd1_1—O2_1^vi	2.645 (15)
O1—O2_2^xi	2.69 (3)	Nd1_1—O2_1^vii	2.645 (15)
O1—O2_2^xxvii	3.22 (3)	Nd1_1—O2_2^iv	2.68 (3)
O1—O2_2^xiii	3.22 (3)	Nd1_1—O2_2^v	2.68 (3)
O1—O2_2^vii	3.22 (3)	Nd1_1—O2_2^vi	2.68 (3)
O2—O2^xxviii	3.026 (3)	Nd1_1—O2_2^vii	2.68 (3)
O2—O2ⁱⁱ	2.867 (3)	Nd1_1—O3^iv	3.0960 (6)
O2—O2^xxix	2.842 (3)	O2_1—O2_1ⁱⁱ	2.699 (16)
O2—O2^xii	2.842 (3)	O2_1—O2_1^xxix	2.81 (2)
O2—O2^iv	2.938 (3)	O2_1—O2_1^xii	2.81 (2)
O2—O2^xi	2.938 (3)	O2_1—O2_1^iv	2.72 (2)
O2—O2^xiii	2.845 (3)	O2_1—O2_1^xi	2.72 (2)
O2—O2^xxx	2.845 (3)	O2_1—O2_2	1.14 (4)
O2—Mo2	2.114 (2)	O2_1—O2_2^ix	3.32 (4)
O2—Mo2^viii	2.872 (2)	O2_1—O2_2ⁱⁱ	3.26 (4)
O2—Mo2^ix	3.001 (2)	O2_1—O2_2^xii	2.20 (4)
O2—Mo2^x	3.131 (2)	O2_1—O2_2^iv	2.14 (3)
O2—Mo2^iv	2.454 (2)	O2_1—O2_2^xiii	2.67 (4)
O2—Mo2^xi	2.295 (2)	O2_1—O3	2.399 (16)
O2—Mo3	2.73 (4)	O2_2—O2_2^xxix	3.20 (5)
O2—Mo3^viii	2.14 (3)	O2_2—O2_2^xii	3.20 (5)
O2—Mo3^ix	3.06 (3)	O2_2—O2_2^xxxvii	2.58 (5)
O2—Mo3^x	2.61 (4)	O2_2—O2_2^iv	3.05 (5)
O2—Mo3^iv	3.11 (3)	O2_2—O2_2^xi	3.05 (5)
O2—Mo3^xi	2.21 (4)	O2_2—O2_2^xiii	2.72 (5)
O2—Nd3^viii	3.139 (10)	O2_2—O2_2^xxx	2.72 (5)
O2—Nd3^xxxi	3.065 (10)	O2_2—O3	2.81 (3)
O2—Nd3^xxxii	2.112 (10)

Symmetry codes: (i) x, −y, −z; (ii) y, x, −z; (iii) y, −x, z; (iv) −z+1/2, −x+1/2, −y+1/2; (v) −z+1/2, x−1/2, y−1/2; (vi) −z+1/2, −y+1/2, x−1/2; (vii) −z+1/2, y−1/2, −x+1/2; (viii) z, x, y; (ix) y, z, x; (x) −x+1/2, −y+1/2, −z+1/2; (xi) −y+1/2, −z+1/2, −x+1/2; (xii) −y+1, x, z; (xiii) −x+1/2, −z+1/2, y−1/2; (xiv) y, −z, −x+1; (xv) x, z, −y+1; (xvi) x, −z, y; (xvii) −x+1/2, y−1/2, z+1/2; (xviii) −y+1/2, −x+1/2, z+1/2; (xix) −y+1/2, x−1/2, −z+1/2; (xx) z, y, −x+1; (xxi) z, −y, x; (xxii) −z+1/2, x−1/2, y+1/2; (xxiii) x, −y, −z+1; (xxiv) −x+1/2, −z+1/2, y+1/2; (xxv) −x+1/2, z−1/2, −y+1/2; (xxvi) −y, x, z; (xxvii) y−1/2, −x+1/2, −z+1/2; (xxviii) x, −y+1, −z; (xxix) y, −x+1, z; (xxx) −x+1/2, z+1/2, −y+1/2; (xxxi) −z+1, x, −y; (xxxii) x, z, −y; (xxxiii) x, −z+1, y; (xxxiv) −x+1/2, y+1/2, z−1/2; (xxxv) −y+1/2, −x+1/2, z−1/2; (xxxvi) y+1/2, −x+1/2, −z+1/2; (xxxvii) z, −y+1, x; (xxxviii) −z+1, y, x; (xxxix) y+1/2, z−1/2, −x+1/2; (xl) y, x, −z+1; (xli) z−1/2, −x+1/2, y+1/2; (xlii) −z+1/2, −y+1/2, x+1/2; (xliii) z, −x, −y; (xliv) −y, z, −x.

Experimental details

Crystal data
Chemical formula	Mo_2.603Nd_4.365O_16.47Pb_0.335
M_r	1212.3
Crystal system, space group	Cubic, Pn3n
Temperature (K)	293
a (Å)	11.0421 (11)
V (Å³)	1346.3 (2)
Z	4
Radiation type	Mo Kα
µ (mm⁻¹)	23.12
Crystal size (mm)	0.30 × 0.30 × 0.30 × 0.15 (radius)

Data collection
Diffractometer	Oxford Diffraction CCD diffractometer
Absorption correction	For a sphere Jana2006 (Petricek, Dusek & Palatinus, 2000)
T_min, T_max	0.895, 1.000
No. of measured, independent and observed [I > 3σ(I)] reflections	111689, 1174, 771
R_int	0.032
(sin θ/λ)_max (Å⁻¹)	1.072

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.020, 0.057, 1.06
No. of reflections	1174
No. of parameters	48
Δρ_max, Δρ_min (e Å⁻³)	0.80, −0.79

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