The pyrochlore-type molybdate Pr2Mo1.73Sc0.27O7

Gall, P.; Gougeon, P.

doi:10.1107/S1600536812045138

inorganic compounds

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Volume 68| Part 12| December 2012| Page i92

doi:10.1107/S1600536812045138

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The pyrochlore-type molybdate Pr₂Mo_1.73Sc_0.27O₇

Philippe Gall ^a and Patrick Gougeon ^a ^*

^aUnité Sciences Chimiques de Rennes, UMR CNRS No. 6226, Université de Rennes I – INSA Rennes, Campus de Beaulieu, 35042 Rennes CEDEX, France
^*Correspondence e-mail: Patrick.Gougeon@univ-rennes1.fr

(Received 19 October 2012; accepted 31 October 2012; online 10 November 2012)

Dipraseodymium molybdenum scandium heptaoxide, Pr₂Mo_1.73Sc_0.27O₇, crystallizes in the cubic pyrochlore-type structure. In the crystal, (Mo,Sc)O₆ octahedra are linked together by common corners, forming a three-dimensional [(Mo,Sc)₂O₆] framework. The Pr atom and another O atom atom are located in the voids of this framework. The Mo and the Sc atom are distributed statistically over the same 16d crystallographic position, with site-occupancy factors of 0.867 (3) and 0.133 (3), respectively. The Pr³⁺ ions are surrounded by six O atoms from the MoO₆ octahedra and by two other O atoms, forming a ditrigonal scalenohedron. All atoms lie on special positions. The Pr and the statistically distributed (Mo,Sc) sites are in the 16c and 16d positions with .-3m symmetry, and two O atoms are in 48f and 8a positions with 2.mm and -43m site symmetry, respectively.

Related literature

For pyrochlore-type molybdates, see, for example: Hubert (1974 ); Subramanian et al. (1983 ); Gall & Gougeon (2008 ). For the physical properties of some rare-earth molybdate pyrochlores, see: Hill et al. (1989 ); Ali et al. (1989 ); Miyoshi et al. (2001 , 2003 ). An attempt to synthesize ScPr₉Mo₁₆O₃₅, a compound with the LiNd₉Mo₁₆O₃₅ type structure (Gougeon et al., 2011 ), was unsuccessful, resulting in a multiphase product with Pr₂Mo_1.73Sc_0.27O₇ and Pr₁₆Mo₂₁O₅₆ (Gougeon & Gall, 2011 ) as predominant phases.

Experimental

Crystal data

Pr₂Mo_1.73Sc_0.27O₇
M_r = 571.69
Cubic, $[F d \overline 3m ]$
a = 10.5271 (3) Å
V = 1166.61 (6) Å³
Z = 8
Mo Kα radiation
μ = 20.33 mm⁻¹
T = 293 K
0.10 × 0.06 × 0.05 mm

Data collection

Nonius KappaCCD diffractometer
Absorption correction: analytical (de Meulenaar & Tompa, 1965 ) T_min = 0.302, T_max = 0.461
9208 measured reflections
326 independent reflections
269 reflections with I > 2σ(I)
R_int = 0.044

Refinement

R[F² > 2σ(F²)] = 0.018
wR(F²) = 0.047
S = 1.33
326 reflections
13 parameters
Δρ_max = 0.79 e Å⁻³
Δρ_min = −0.81 e Å⁻³

Table 1
Selected bond lengths (Å)

Pr1—O2	2.2792
Pr1—O1ⁱ	2.5795 (13)
Mo1—O1ⁱⁱ	2.0440 (8)
Symmetry codes: (i) $[z-{\script{1\over 4}}, x-{\script{1\over 4}}, -y]$ ; (ii) $[x, y+{\script{1\over 2}}, z+{\script{1\over 2}}]$ .

Data collection: COLLECT (Nonius, 1998 ); cell refinement: COLLECT; data reduction: EVALCCD (Duisenberg et al., 2003 ); program(s) used to solve structure: SIR97 (Altomare et al., 1999 ); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ); molecular graphics: DIAMOND (Brandenburg, 2001 ); software used to prepare material for publication: SHELXL97.

Supporting information

Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536812045138/ru2045sup1.cif

Structure factors: contains datablock I. DOI: 10.1107/S1600536812045138/ru2045Isup2.hkl

checkCIF report

Comment top

An attempt to synthesize ScPr₉Mo₁₆O₃₅, a compound with the LiNd₉Mo₁₆O₃₅ type structure (Gougeon et al., 2011), was unsuccessful, resulting in a multiphase product. However, the formation of the new compound, Pr₂Mo_1.73Sc_0.27O₇ was achieved. Recently, we presented the crystal structure of the pseudo-quaternary pyrochlore Pr_1.37Ca_0.63Mo₂O₇ (Gall & Gougeon, 2008) in which the Pr and Ca toms occupy statistically the A site. The existence of the latter two phases clearly suggests the unknown Pr₂Mo₂O₇ could be synthesized. However, our attempts to obtain a single- phase powder sample as well as single-crystals of Pr₂Mo₂O₇ were unsuccessful up to now.

Related literature top

For pyrochlore-type molybdates, see, for example: Hubert (1974); Subramanian et al. (1983); Gall & Gougeon (2008). For the physical properties of some rare-earth molybdate pyrochlores, see: Hill et al. (1989); Ali et al. (1989); Miyoshi et al. (2001, 2003). An attempt to synthesize ScPr₉Mo₁₆O₃₅, a compound with the LiNd₉Mo₁₆O₃₅ type structure (Gougeon et al., 2011), was unsuccessful, resulting in a multiphase product with Pr₂Mo_1.73Sc_0.27O₇ and Pr₁₆Mo₂₁O₅₆ Gougeon & Gall (2011) as predominant phases.

Experimental top

Single crystals of Pr₂Mo_1.73Sc_0.27O₇ were prepared from a mixture of Pr₆O₁₁ (Rhone Poulenc, 99.99%), Sc₂O₃ (Strem Chemicals, 99.99%), MoO₃ (Cerac, 99.95%) and Mo (Plansee, 99.9999%) with the nominal composition ScPr₉Mo₁₆O₃₅. Before use, Mo powder was reduced under H₂ flowing gas at 1273 K during ten hours in order to eliminate any trace of oxygen. The initial mixture (ca 5 g) was cold pressed and loaded into a molybdenum crucible, which was sealed under a low argon pressure using an arc welding system. The charge was heated at the rate of 300 K/h up to 2223 K, temperature which was held for 5 min., then cooled at 100 K/h down to 1373 K and finally furnace cooled. The final product was multiphasic with Pr₂Mo_1.73Sc_0.27O₇ and Pr₁₆Mo₂₁O₅₆ (Gougeon & Gall, 2011), as predominant phases. The crystals thus obtained were of irregular shape.

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: COLLECT (Nonius, 1998); data reduction: EVALCCD (Duisenberg et al., 2003); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2001); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top

Fig. 1. : View of Pr₂Mo_1.73Sc_0.27O₇ along the [110] direction. Displacement ellipsoids are drawn at the 97% probability level.

Dipraseodymium molybdenum scandium heptaoxide top

Crystal data top

Pr₂Mo_1.73Sc_0.27O₇	Mo Kα radiation, λ = 0.71070 Å
M_r = 571.69	Cell parameters from 5283 reflections
Cubic, Fd3m	θ = 5.5–50°
a = 10.5271 (3) Å	µ = 20.33 mm⁻¹
V = 1166.61 (6) Å³	T = 293 K
Z = 8	Irregular block, black
F(000) = 2018	0.1 × 0.06 × 0.05 mm
D_x = 6.510 Mg m⁻³

Data collection top

Nonius KappaCCD diffractometer	326 independent reflections
Radiation source: fine-focus sealed tube	269 reflections with I > 2σ(I)
Horizontally mounted graphite crystal monochromator	R_int = 0.044
Detector resolution: 9 pixels mm^-1	θ_max = 50.0°, θ_min = 5.5°
ϕ scans (κ = 0) + additional ω scans	h = −19→22
Absorption correction: analytical (de Meulenaar & Tompa, 1965)	k = −12→22
T_min = 0.302, T_max = 0.461	l = −22→22
9208 measured reflections

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) + (0.0144P)² + 3.2607P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.047	(Δ/σ)_max < 0.001
S = 1.33	Δρ_max = 0.79 e Å⁻³
326 reflections	Δρ_min = −0.81 e Å⁻³
13 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00067 (7)

Crystal data top

Pr₂Mo_1.73Sc_0.27O₇	Z = 8
M_r = 571.69	Mo Kα radiation
Cubic, Fd3m	µ = 20.33 mm⁻¹
a = 10.5271 (3) Å	T = 293 K
V = 1166.61 (6) Å³	0.1 × 0.06 × 0.05 mm

Data collection top

Nonius KappaCCD diffractometer	326 independent reflections
Absorption correction: analytical (de Meulenaar & Tompa, 1965)	269 reflections with I > 2σ(I)
T_min = 0.302, T_max = 0.461	R_int = 0.044
9208 measured reflections

Refinement top

R[F² > 2σ(F²)] = 0.018	13 parameters
wR(F²) = 0.047	0 restraints
S = 1.33	Δρ_max = 0.79 e Å⁻³
326 reflections	Δρ_min = −0.81 e Å⁻³

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.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Pr1	0.0000	0.0000	0.0000	0.00874 (8)
Mo1	0.5000	0.5000	0.5000	0.00591 (13)	0.867 (6)
Sc1	0.5000	0.5000	0.5000	0.00591 (13)	0.133 (6)
O1	0.41969 (18)	0.1250	0.1250	0.0132 (3)
O2	0.1250	0.1250	0.1250	0.0072 (6)	0.972 (16)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Pr1	0.00874 (8)	0.00874 (8)	0.00874 (8)	−0.00193 (2)	−0.00193 (2)	−0.00193 (2)
Mo1	0.00591 (13)	0.00591 (13)	0.00591 (13)	−0.00007 (4)	−0.00007 (4)	−0.00007 (4)
Sc1	0.00591 (13)	0.00591 (13)	0.00591 (13)	−0.00007 (4)	−0.00007 (4)	−0.00007 (4)
O1	0.0175 (7)	0.0110 (4)	0.0110 (4)	0.000	0.000	−0.0014 (5)
O2	0.0072 (6)	0.0072 (6)	0.0072 (6)	0.000	0.000	0.000

Geometric parameters (Å, º) top

Pr1—O2ⁱ	2.2792	Mo1—O1^xiii	2.0440 (8)
Pr1—O2	2.2792	Mo1—O1^xiv	2.0440 (8)
Pr1—O1ⁱⁱ	2.5795 (13)	Mo1—O1^xv	2.0440 (8)
Pr1—O1ⁱⁱⁱ	2.5795 (13)	Mo1—O1^xvi	2.0440 (8)
Pr1—O1^iv	2.5795 (13)	O1—Sc1^xvii	2.0440 (8)
Pr1—O1^v	2.5795 (13)	O1—Mo1^xvii	2.0440 (8)
Pr1—O1^vi	2.5795 (13)	O1—Sc1^xviii	2.0440 (8)
Pr1—O1^vii	2.5795 (13)	O1—Mo1^xviii	2.0440 (8)
Pr1—Pr1^v	3.7219 (1)	O1—Pr1^v	2.5795 (13)
Pr1—Pr1^viii	3.7219 (1)	O1—Pr1^viii	2.5795 (13)
Pr1—Pr1^ix	3.7219 (1)	O2—Pr1^viii	2.2792
Pr1—Pr1^x	3.7219 (1)	O2—Pr1^v	2.2792
Mo1—O1^xi	2.0440 (8)	O2—Pr1^x	2.2792
Mo1—O1^xii	2.0440 (8)

O2ⁱ—Pr1—O2	180.0	O1^vi—Pr1—Pr1^ix	43.83 (3)
O2ⁱ—Pr1—O1ⁱⁱ	79.09 (3)	O1^vii—Pr1—Pr1^ix	136.17 (3)
O2—Pr1—O1ⁱⁱ	100.91 (3)	Pr1^v—Pr1—Pr1^ix	180.0
O2ⁱ—Pr1—O1ⁱⁱⁱ	100.91 (3)	Pr1^viii—Pr1—Pr1^ix	120.0
O2—Pr1—O1ⁱⁱⁱ	79.09 (3)	O2ⁱ—Pr1—Pr1^x	144.7
O1ⁱⁱ—Pr1—O1ⁱⁱⁱ	180.00 (6)	O2—Pr1—Pr1^x	35.3
O2ⁱ—Pr1—O1^iv	79.09 (3)	O1ⁱⁱ—Pr1—Pr1^x	82.59 (3)
O2—Pr1—O1^iv	100.91 (3)	O1ⁱⁱⁱ—Pr1—Pr1^x	97.41 (3)
O1ⁱⁱ—Pr1—O1^iv	116.506 (19)	O1^iv—Pr1—Pr1^x	136.17 (3)
O1ⁱⁱⁱ—Pr1—O1^iv	63.494 (19)	O1^v—Pr1—Pr1^x	43.83 (3)
O2ⁱ—Pr1—O1^v	100.91 (3)	O1^vi—Pr1—Pr1^x	82.59 (3)
O2—Pr1—O1^v	79.09 (3)	O1^vii—Pr1—Pr1^x	97.41 (3)
O1ⁱⁱ—Pr1—O1^v	63.494 (19)	Pr1^v—Pr1—Pr1^x	60.0
O1ⁱⁱⁱ—Pr1—O1^v	116.506 (19)	Pr1^viii—Pr1—Pr1^x	60.0
O1^iv—Pr1—O1^v	180.00 (6)	Pr1^ix—Pr1—Pr1^x	120.0
O2ⁱ—Pr1—O1^vi	79.09 (3)	O1^xi—Mo1—O1^xii	83.22 (6)
O2—Pr1—O1^vi	100.91 (3)	O1^xi—Mo1—O1^xiii	96.78 (6)
O1ⁱⁱ—Pr1—O1^vi	116.506 (19)	O1^xii—Mo1—O1^xiii	180.0
O1ⁱⁱⁱ—Pr1—O1^vi	63.494 (19)	O1^xi—Mo1—O1^xiv	83.22 (6)
O1^iv—Pr1—O1^vi	116.506 (19)	O1^xii—Mo1—O1^xiv	96.78 (6)
O1^v—Pr1—O1^vi	63.494 (19)	O1^xiii—Mo1—O1^xiv	83.22 (6)
O2ⁱ—Pr1—O1^vii	100.91 (3)	O1^xi—Mo1—O1^xv	96.78 (6)
O2—Pr1—O1^vii	79.09 (3)	O1^xii—Mo1—O1^xv	83.22 (6)
O1ⁱⁱ—Pr1—O1^vii	63.494 (19)	O1^xiii—Mo1—O1^xv	96.78 (6)
O1ⁱⁱⁱ—Pr1—O1^vii	116.506 (19)	O1^xiv—Mo1—O1^xv	180.0
O1^iv—Pr1—O1^vii	63.494 (19)	O1^xi—Mo1—O1^xvi	180.0
O1^v—Pr1—O1^vii	116.506 (19)	O1^xii—Mo1—O1^xvi	96.78 (6)
O1^vi—Pr1—O1^vii	180.00 (6)	O1^xiii—Mo1—O1^xvi	83.22 (6)
O2ⁱ—Pr1—Pr1^v	144.7	O1^xiv—Mo1—O1^xvi	96.78 (6)
O2—Pr1—Pr1^v	35.3	O1^xv—Mo1—O1^xvi	83.22 (6)
O1ⁱⁱ—Pr1—Pr1^v	82.59 (3)	Sc1^xvii—O1—Mo1^xvii	0.0
O1ⁱⁱⁱ—Pr1—Pr1^v	97.41 (3)	Sc1^xvii—O1—Sc1^xviii	131.13 (9)
O1^iv—Pr1—Pr1^v	82.59 (3)	Mo1^xvii—O1—Sc1^xviii	131.13 (9)
O1^v—Pr1—Pr1^v	97.41 (3)	Sc1^xvii—O1—Mo1^xviii	131.13 (9)
O1^vi—Pr1—Pr1^v	136.17 (3)	Mo1^xvii—O1—Mo1^xviii	131.13 (9)
O1^vii—Pr1—Pr1^v	43.83 (3)	Sc1^xviii—O1—Mo1^xviii	0.0
O2ⁱ—Pr1—Pr1^viii	144.7	Sc1^xvii—O1—Pr1^v	106.64 (2)
O2—Pr1—Pr1^viii	35.3	Mo1^xvii—O1—Pr1^v	106.64 (2)
O1ⁱⁱ—Pr1—Pr1^viii	136.17 (3)	Sc1^xviii—O1—Pr1^v	106.64 (2)
O1ⁱⁱⁱ—Pr1—Pr1^viii	43.83 (3)	Mo1^xviii—O1—Pr1^v	106.64 (2)
O1^iv—Pr1—Pr1^viii	82.59 (3)	Sc1^xvii—O1—Pr1^viii	106.64 (2)
O1^v—Pr1—Pr1^viii	97.41 (3)	Mo1^xvii—O1—Pr1^viii	106.64 (2)
O1^vi—Pr1—Pr1^viii	82.59 (3)	Sc1^xviii—O1—Pr1^viii	106.64 (2)
O1^vii—Pr1—Pr1^viii	97.41 (3)	Mo1^xviii—O1—Pr1^viii	106.64 (2)
Pr1^v—Pr1—Pr1^viii	60.0	Pr1^v—O1—Pr1^viii	92.34 (6)
O2ⁱ—Pr1—Pr1^ix	35.3	Pr1—O2—Pr1^viii	109.5
O2—Pr1—Pr1^ix	144.7	Pr1—O2—Pr1^v	109.5
O1ⁱⁱ—Pr1—Pr1^ix	97.41 (3)	Pr1^viii—O2—Pr1^v	109.5
O1ⁱⁱⁱ—Pr1—Pr1^ix	82.59 (3)	Pr1—O2—Pr1^x	109.5
O1^iv—Pr1—Pr1^ix	97.41 (3)	Pr1^viii—O2—Pr1^x	109.5
O1^v—Pr1—Pr1^ix	82.59 (3)	Pr1^v—O2—Pr1^x	109.5

Symmetry codes: (i) −x, −y, −z; (ii) z−1/4, x−1/4, −y; (iii) −z+1/4, −x+1/4, y; (iv) x−1/4, y−1/4, −z; (v) −x+1/4, −y+1/4, z; (vi) −y, z−1/4, x−1/4; (vii) y, −z+1/4, −x+1/4; (viii) y+1/4, −x, z+1/4; (ix) −x−1/4, −y−1/4, z; (x) x, −y+1/4, −z+1/4; (xi) −y+1/2, −z+1/2, −x+1; (xii) x, y+1/2, z+1/2; (xiii) −x+1, −y+1/2, −z+1/2; (xiv) z+1/2, x, y+1/2; (xv) −z+1/2, −x+1, −y+1/2; (xvi) y+1/2, z+1/2, x; (xvii) x, −y+3/4, −z+3/4; (xviii) x, y−1/2, z−1/2.

Experimental details

Crystal data
Chemical formula	Pr₂Mo_1.73Sc_0.27O₇
M_r	571.69
Crystal system, space group	Cubic, Fd3m
Temperature (K)	293
a (Å)	10.5271 (3)
V (Å³)	1166.61 (6)
Z	8
Radiation type	Mo Kα
µ (mm⁻¹)	20.33
Crystal size (mm)	0.1 × 0.06 × 0.05

Data collection
Diffractometer	Nonius KappaCCD diffractometer
Absorption correction	Analytical (de Meulenaar & Tompa, 1965)
T_min, T_max	0.302, 0.461
No. of measured, independent and observed [I > 2σ(I)] reflections	9208, 326, 269
R_int	0.044
(sin θ/λ)_max (Å⁻¹)	1.078

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.018, 0.047, 1.33
No. of reflections	326
No. of parameters	13
Δρ_max, Δρ_min (e Å⁻³)	0.79, −0.81

Computer programs: COLLECT (Nonius, 1998), EVALCCD (Duisenberg et al., 2003), SIR97 (Altomare et al., 1999), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 2001).

Selected bond lengths (Å) top

Pr1—O2	2.2792	Mo1—O1ⁱⁱ	2.0440 (8)
Pr1—O1ⁱ	2.5795 (13)

Symmetry codes: (i) z−1/4, x−1/4, −y; (ii) x, y+1/2, z+1/2.

Acknowledgements

Intensity data were collected at the Centre de diffractométrie de l'Université de Rennes I (www.cdifx.univ-rennes1.fr).

References

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