Sodium scandium diphosphate, NaScP(2)O(7), isotypic with α-NaTi(III)P(2)O(7).

Crystals of the title compound, NaScP(2)O(7), were grown by a flux method. The crystal structure is isotypic with those of α-NaTiP(2)O(7), NaYbP(2)O(7) and NaLuP(2)O(7), and is closely related to that of NaYP(2)O(7). The structural set-up consists of a three-dimensional framework of P(2)O(7) units that are corner-shared by ScO(6) octa-hedra, forming tunnels running parallel to [010]. The Na atoms are situated in the tunnels and are surrounded by nine O atoms in a distorted environment.

Related literature

Previous X-ray powder data of NaScP2O7 were reported by Vitins et al. (2000 ▶). NaScP2O7 is isotypic with α-NaTiP2O7 (Leclaire et al., 1988 ▶), NaYbP2O7 (Férid et al., 2004 ▶) and NaLuP2O7 (Yuan et al., 2007 ▶) and shows similar structural features as NaYP2O7 (Hamady & Jouini, 1996 ▶). Both structure types are topologically related to β-cristobalite (Leclaire et al., 1988 ▶). For a detailed review on the structures of A I M IIIP2O7-type diphosphates, see: Li et al. (2005 ▶); Schwendtner & Kolitsch (2004 ▶). For possible applications as scintillators or phosphor materials based on A I M IIIP2O7-type diphosphates, see: Hizhnyi et al. (2007 ▶, 2008 ▶). For background to structural parameters, see: Brese & O’Keeffe (1991 ▶); Robinson et al. (1971 ▶).

Experimental

Crystal data

NaScP2O7

M = 241.89

Monoclinic,

a = 8.9044 (18) Å

b = 5.3300 (11) Å

c = 12.516 (3) Å

β = 104.11 (3)°

V = 576.1 (2) Å3

Z = 4

Mo Kα radiation

μ = 1.89 mm−1

T = 293 K

0.40 × 0.15 × 0.05 mm

Data collection

Kuma KM-4-CCD diffractometer

Absorption correction: multi-scan (CrysAlis CCD; Oxford Diffraction, 2003 ▶) T min = 0.067, T max = 0.093

5082 measured reflections

1018 independent reflections

932 reflections with I > 2σ(I)

R int = 0.028

Refinement

R[F 2 > 2σ(F 2)] = 0.025

wR(F 2) = 0.082

S = 1.18

1018 reflections

101 parameters

Δρmax = 0.46 e Å−3

Δρmin = −0.46 e Å−3

Data collection: CrysAlis CCD (Oxford Diffraction, 2003 ▶); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2003 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ATOMS (Dowty, 2003 ▶); software used to prepare material for publication: SHELXL97.

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809046224/wm2274sup1.cif

Structure factors: contains datablocks I. DOI: 10.1107/S1600536809046224/wm2274Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

NaScP2O7	F(000) = 472
Mr = 241.89	Dx = 2.789 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 5348 reflections
a = 8.9044 (18) Å	θ = 4.2–27.2°
b = 5.3300 (11) Å	µ = 1.89 mm−1
c = 12.516 (3) Å	T = 293 K
β = 104.11 (3)°	Platy to fibrous fragment, colourless
V = 576.1 (2) Å3	0.40 × 0.15 × 0.05 mm
Z = 4

Kuma KM-4-CCD diffractometer	1018 independent reflections
Radiation source: fine-focus sealed tube	932 reflections with I > 2σ(I)
graphite	Rint = 0.028
Detector resolution: 0.06 pixels mm-1	θmax = 25.0°, θmin = 4.2°
ω scans	h = −10→10
Absorption correction: multi-scan (CrysAlis CCD; Oxford Diffraction, 2003)	k = −4→6
Tmin = 0.067, Tmax = 0.093	l = −14→14
5082 measured reflections

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)] = 0.025	w = 1/[σ2(Fo2) + (0.0535P)2 + 0.089P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.082	(Δ/σ)max < 0.001
S = 1.18	Δρmax = 0.46 e Å−3
1018 reflections	Δρmin = −0.46 e Å−3
101 parameters	Extinction correction: SHELXL97 (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraints	Extinction coefficient: 0.080 (5)

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.

	x	y	z	Uiso*/Ueq
Sc	0.26720 (5)	0.26098 (7)	0.52783 (4)	0.0137 (2)
P1	−0.06473 (7)	0.22372 (11)	0.61678 (5)	0.0140 (2)
P2	0.52089 (7)	0.25413 (10)	0.35283 (5)	0.0139 (2)
Na	0.35939 (11)	0.23101 (18)	0.81018 (9)	0.0278 (3)
O1	0.39845 (17)	0.4953 (3)	0.65350 (12)	0.0177 (4)
O2	0.36250 (17)	−0.0381 (3)	0.63494 (13)	0.0182 (4)
O3	0.4256 (2)	0.2456 (3)	0.43658 (14)	0.0210 (4)
O4	0.10881 (19)	0.2727 (3)	0.63286 (14)	0.0187 (4)
O5	0.39984 (18)	0.2187 (3)	0.23463 (13)	0.0175 (4)
O6	−0.16444 (17)	0.4047 (3)	0.53739 (12)	0.0220 (4)
O7	−0.10300 (18)	−0.0507 (3)	0.58783 (12)	0.0190 (4)

	U11	U22	U33	U12	U13	U23
Sc	0.0124 (3)	0.0152 (3)	0.0135 (3)	0.00023 (15)	0.0032 (2)	0.00014 (16)
P1	0.0126 (4)	0.0155 (4)	0.0136 (4)	−0.0001 (2)	0.0025 (3)	−0.0002 (2)
P2	0.0127 (4)	0.0156 (4)	0.0134 (4)	0.0001 (2)	0.0033 (3)	0.0003 (2)
Na	0.0270 (7)	0.0245 (7)	0.0318 (7)	−0.0010 (4)	0.0069 (5)	0.0003 (4)
O1	0.0189 (8)	0.0161 (9)	0.0173 (8)	−0.0021 (6)	0.0028 (6)	0.0000 (6)
O2	0.0190 (8)	0.0172 (9)	0.0190 (8)	0.0026 (6)	0.0055 (6)	0.0014 (7)
O3	0.0208 (8)	0.0240 (11)	0.0196 (10)	0.0009 (6)	0.0077 (7)	0.0001 (6)
O4	0.0160 (8)	0.0238 (10)	0.0175 (9)	−0.0013 (6)	0.0062 (7)	−0.0020 (6)
O5	0.0149 (9)	0.0220 (10)	0.0156 (9)	−0.0018 (6)	0.0037 (7)	0.0005 (6)
O6	0.0240 (9)	0.0188 (10)	0.0215 (8)	0.0020 (7)	0.0022 (7)	0.0026 (7)
O7	0.0205 (8)	0.0168 (9)	0.0193 (8)	−0.0009 (7)	0.0041 (6)	−0.0006 (7)

Sc—O3	2.0217 (19)	P2—O2v	1.5332 (16)
Sc—O6i	2.0770 (17)	P2—O5	1.6151 (17)
Sc—O7ii	2.1112 (17)	Na—O1	2.5066 (18)
Sc—O1	2.1220 (16)	Na—O7vi	2.5176 (19)
Sc—O2	2.1220 (16)	Na—O4vii	2.5410 (19)
Sc—O4	2.1506 (18)	Na—O2vi	2.5597 (19)
P1—O6	1.5088 (17)	Na—O2	2.6264 (19)
P1—O7	1.5254 (17)	Na—O4	2.746 (2)
P1—O4	1.5313 (18)	Na—O1vii	2.7505 (19)
P1—O5iii	1.6114 (17)	Na—O4vi	2.9710 (19)
P2—O3	1.5013 (19)	Na—O6viii	2.992 (2)
P2—O1iv	1.5278 (16)
O3—Sc—O6i	96.54 (6)	O4vii—Na—O2vi	115.31 (6)
O3—Sc—O7ii	93.04 (7)	O1—Na—O2	67.77 (6)
O6i—Sc—O7ii	91.19 (6)	O7vi—Na—O2	119.51 (6)
O3—Sc—O1	96.23 (7)	O4vii—Na—O2	71.71 (6)
O6i—Sc—O1	84.07 (7)	O2vi—Na—O2	130.74 (5)
O7ii—Sc—O1	170.01 (6)	O1—Na—O4	64.06 (6)
O3—Sc—O2	95.73 (6)	O7vi—Na—O4	143.35 (6)
O6i—Sc—O2	164.29 (6)	O4vii—Na—O4	108.52 (6)
O7ii—Sc—O2	97.93 (7)	O2vi—Na—O4	69.49 (6)
O1—Sc—O2	84.87 (7)	O2—Na—O4	62.69 (6)
O3—Sc—O4	176.82 (7)	O1—Na—O1vii	131.81 (5)
O6i—Sc—O4	85.62 (6)	O7vi—Na—O1vii	141.08 (7)
O7ii—Sc—O4	89.25 (6)	O4vii—Na—O1vii	63.57 (5)
O1—Sc—O4	81.63 (6)	O2vi—Na—O1vii	56.31 (6)
O2—Sc—O4	81.75 (6)	O2—Na—O1vii	93.88 (6)
O6—P1—O7	113.28 (9)	O4—Na—O1vii	67.92 (5)
O6—P1—O4	112.98 (9)	O1—Na—O4vi	67.56 (5)
O7—P1—O4	110.77 (9)	O7vi—Na—O4vi	53.79 (5)
O6—P1—O5iii	105.42 (9)	O4vii—Na—O4vi	150.38 (8)
O7—P1—O5iii	108.54 (9)	O2vi—Na—O4vi	60.19 (5)
O4—P1—O5iii	105.29 (10)	O2—Na—O4vi	135.34 (6)
O3—P2—O1iv	114.55 (9)	O4—Na—O4vi	97.26 (6)
O3—P2—O2v	113.07 (9)	O1vii—Na—O4vi	116.03 (6)
O1iv—P2—O2v	110.27 (9)	O1—Na—O6viii	159.25 (6)
O3—P2—O5	105.75 (10)	O7vi—Na—O6viii	83.21 (6)
O1iv—P2—O5	105.78 (9)	O4vii—Na—O6viii	61.94 (5)
O2v—P2—O5	106.74 (9)	O2vi—Na—O6viii	67.85 (6)
O1—Na—O7vi	82.54 (6)	O2—Na—O6viii	132.80 (6)
O1—Na—O4vii	137.09 (7)	O4—Na—O6viii	123.78 (6)
O7vi—Na—O4vii	106.18 (6)	O1vii—Na—O6viii	58.46 (5)
O1—Na—O2vi	101.72 (6)	O4vi—Na—O6viii	91.81 (5)
O7vi—Na—O2vi	105.53 (6)	P1ix—O5—P2	125.47 (10)

Sc—O3	2.0217 (19)
Sc—O6i	2.0770 (17)
Sc—O7ii	2.1112 (17)
Sc—O1	2.1220 (16)
Sc—O2	2.1220 (16)
Sc—O4	2.1506 (18)
P1—O6	1.5088 (17)
P1—O7	1.5254 (17)
P1—O4	1.5313 (18)
P1—O5iii	1.6114 (17)
P2—O3	1.5013 (19)
P2—O1iv	1.5278 (16)
P2—O2v	1.5332 (16)
P2—O5	1.6151 (17)

P1vi—O5—P2

125.47 (10)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .