research communications\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890
Volume 71| Part 10| October 2015| Pages 1255-1258

Crystal structure of strontium dinickel iron orthophosphate

CROSSMARK_Color_square_no_text.svg

aLaboratoire de Chimie du Solide Appliquée, Faculté des Sciences, Université Mohammed V, Avenue Ibn Battouta, BP 1014, Rabat, Morocco
*Correspondence e-mail: saidouaatta87@gmail.com

Edited by T. J. Prior, University of Hull, England (Received 9 September 2015; accepted 22 September 2015; online 26 September 2015)

The title compound, SrNi2Fe(PO4)3, synthesized by solid-state reaction, crystallizes in an ordered variant of the α-CrPO4 structure. In the asymmetric unit, two O atoms are in general positions, whereas all others atoms are in special positions of the space group Imma: the Sr cation and one P atom occupy the Wyckoff position 4e (mm2), Fe is on 4b (2/m), Ni and the other P atom are on 8g (2), one O atom is on 8h (m) and the other on 8i (m). The three-dimensional framework of the crystal structure is built up by [PO4] tetra­hedra, [FeO6] octa­hedra and [Ni2O10] dimers of edge-sharing octa­hedra, linked through common corners or edges. This structure comprises two types of layers stacked alternately along the [100] direction. The first layer is formed by edge-sharing octa­hedra ([Ni2O10] dimer) linked to [PO4] tetra­hedra via common edges while the second layer is built up from a strontium row followed by infinite chains of alternating [PO4] tetra­hedra and FeO6 octa­hedra sharing apices. The layers are held together through vertices of [PO4] tetra­hedra and [FeO6] octa­hedra, leading to the appearance of two types of tunnels parallel to the a- and b-axis directions in which the Sr cations are located. Each Sr cation is surrounded by eight O atoms.

1. Chemical context

Phosphates with the alluaudite (Moore, 1971[Moore, P. B. (1971). Am. Mineral. 56, 1955-1975.]) and α-CrPO4 (Attfield et al., 1988[Attfield, J. P., Cheetham, A. K., Cox, D. E. & Sleight, A. W. (1988). J. Appl. Cryst. 21, 452-457.]) crystal structures have attracted great inter­est due to their potential applications as battery electrodes (Trad et al., 2010[Trad, K., Carlier, D., Croguennec, L., Wattiaux, A., Ben Amara, M. & Delmas, C. (2010). Chem. Mater. 22, 5554-5562.]; Kim et al., 2014[Kim, J., Kim, H., Park, K.-Y., Park, Y.-U., Lee, S., Kwon, H.-S., Yoo, H.-I. & Kang, K. (2014). J. Mater. Chem. A, 2, 8632-8636.]; Huang et al., 2015[Huang, W., Li, B., Saleem, M. F., Wu, X., Li, J., Lin, J., Xia, D., Chu, W. & Wu, Z. (2015). Chem. Eur. J. 21, 851-860.]). In the last decade, our inter­est has focused on those two phosphate derivatives and we have succeeded in synthesizing and structurally characterizing new phosphates such as Na2Co2Fe(PO4)3 (Bouraima et al., 2015[Bouraima, A., Assani, A., Saadi, M., Makani, T. & El Ammari, L. (2015). Acta Cryst. E71, 558-560.]) and Na1.67Zn1.67Fe1.33(PO4)3 (Khmiyas et al., 2015[Khmiyas, J., Assani, A., Saadi, M. & El Ammari, L. (2015). Acta Cryst. E71, 690-692.]) with the alluaudite structure type, and MMnII2MnIII(PO4)3 (M = Pb, Sr, Ba) (Alhakmi et al. (2013a[Alhakmi, G., Assani, A., Saadi, M. & El Ammari, L. (2013a). Acta Cryst. E69, i40.],b[Alhakmi, G., Assani, A., Saadi, M., Follet, C. & El Ammari, L. (2013b). Acta Cryst. E69, i56.]; Assani et al., 2013[Assani, A., Saadi, M., Alhakmi, G., Houmadi, E. & El Ammari, L. (2013). Acta Cryst. E69, i60.]) which belongs to the α-CrPO4 structure type. In the same context, our solid-state chemistry investigations within the ternary system MO–M′O–NiO–P2O5 (M and M′ are divalent cations), have led to the synthesis of the title compound SrNi2Fe(PO4)3 which has a related α-CrPO4 structure.

2. Structural commentary

The crystal structure of the title phosphate is formed by [PO4] tetra­hedra linked to [NiO6] and [FeO6] octa­hedra, as shown in Fig. 1[link]. The octa­hedral environment of iron is more distorted than that of nickel (see Table 1[link]). In this model, bond-valence-sum calculations (Brown & Altermatt, 1985[Brown, I. D. & Altermatt, D. (1985). Acta Cryst. B41, 244-247.]) for Sr2+, Ni2+, Fe3+, P15+and P25+ ions are as expected, viz. 1.88, 1.95, 2.91, 5.14 and 5.01 valence units, respectively. Atoms Sr1 and P1 occupy Wyckoff positions 4e (mm2), Fe1 is on 4b (2/m), Ni1 and P2 are on 8g (2), O1 is on 8h (m) and O2 is on 8i (m)·The three-dimensional network of the crystal structure is composed of two types of layers parallel to (100), as shown in Fig. 2[link]. The first layer is built up from two adjacent edge-sharing octa­hedra ([Ni2O10] dimers) whose ends are connected to [PO4] tetra­hedra by a common edge or vertex (Fig. 3[link]). The second layer is formed by an Sr row followed by infinite chains of alternating [PO4] tetra­hedra and [FeO6] octa­hedra sharing apices. These two types of layers are linked together by common vertices of [PO4] tetra­hedra, forming a three-dimensional framework which delimits two types of tunnels running along the a- and b-axis directions in which the Sr cations are located with eight neighbouring O atoms (Fig. 4[link]). The structure of the title compound is isotypic to that of MMnII2MnIII(PO4)3 (M = Pb, Sr, Ba).

Table 1
Selected bond lengths (Å)

Sr1—O1i 2.6390 (13) Fe1—O4 1.9703 (8)
Sr1—O2 2.6477 (12) Fe1—O1ii 2.0751 (12)
Sr1—O3ii 2.6662 (9) P1—O1 1.5239 (12)
Ni1—O4 2.0561 (8) P1—O2 1.5514 (12)
Ni1—O2 2.0612 (8) P2—O3 1.5223 (9)
Ni1—O3iii 2.0953 (9) P2—O4 1.5722 (9)
Symmetry codes: (i) [-x+1, -y+{\script{1\over 2}}, z-1]; (ii) [-x+{\script{3\over 2}}, -y+1, z-{\script{1\over 2}}]; (iii) x, -y+1, -z+2.
[Figure 1]
Figure 1
The principal building units in the structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) −x + 1, −y + [{1\over 2}], z − 1; (ii) x, y, z − 1; (iii) −x + 1, −y + [{1\over 2}], z; (iv) −x + [{3\over 2}], −y + 1, z − [{1\over 2}]; (v) x − [{1\over 2}], y − [{1\over 2}], z − [{1\over 2}]; (vi) −x + [{3\over 2}], y − [{1\over 2}], z − [{1\over 2}]; (vii) x − [{1\over 2}], −y + 1, z − [{1\over 2}]; (viii) −x + [{3\over 2}], y, −z + [{3\over 2}]; (ix) −x + [{3\over 2}], −y + [{1\over 2}], −z + [{3\over 2}]; (x) x, −y + 1, −z + 2; (xi) −x + 2, y, z; (xii) x, −y + 1, −z + 1; (xiii) −x + 2, −y + 1, −z + 1; (xiv) x + [{1\over 2}], y, −z + [{3\over 2}].]
[Figure 2]
Figure 2
Stacking along [100] of layers building the crystal structure of SrNi2Fe(PO4)3.
[Figure 3]
Figure 3
View along the a axis of a layer resulting from the connection of [Ni2O10] dimers and [PO4] tetra­hedra via common edges or vertices. Sr cations are omitted.
[Figure 4]
Figure 4
Polyhedral representation of the crystal structure of SrNi2Fe(PO4)3 showing tunnels running along [010].

3. Database Survey

It is inter­esting to compare the crystal structure of α-CrPO4 (Glaum et al., 1986[Glaum, R., Gruehn, R. & Möller, M. (1986). Z. Anorg. Allg. Chem. 543, 111-116.]) with that of the title compound. Both phosphates crystallize in the ortho­rhom­bic system in the space group Imma. Moreover, their unit-cell parameters are nearly the same despite the difference between their chemical formulas. In the structure of α-CrPO4, the Cr3+ and P5+ cations occupy four special positions and the three-dimensional concatenation of [PO4] tetra­hedra and [CrO6] octa­hedra allows the formation of empty tunnels along the b-axis direction. We can write the formula of this phosphate as follows: LL′(Cr1)2Cr2(PO4)3, and in the general case, AAM2M′(PO4)3 where L and L′ represent the two empty tunnels sites, while M and M′ correspond to the trivalent cation octa­hedral sites. This model is in accordance with that of the alluaudite structure which is represented by the general formula AA′M2M′(XO4)3 and is closely related to the α-CrPO4 structure (A and A′ represent the two tunnels sites which can be occupied by either mono- or divalent medium sized cations, while the M and M′ octa­hedral sites are generally occupied by transition metal cations). Accordingly, the substitution of Cr1 or Cr2 by a divalent cation requires charge compensation by a monovalent cation that will occupy the tunnel. Two very recently reported examples are Na2Co2Fe(PO4)3 and NaCr2Zn(PO4)3, which were characterized by X-ray diffraction, IR spectroscopy and magnetic measurements (Souiwa et al., 2015[Souiwa, K., Hidouri, M., Toulemonde, O., Duttine, M. & Ben Amara, M. (2015). J. Alloys Compd. 627, 153-160.]). The replacement of Cr1 by a divalent cation involves an amendment of the charge by a divalent cation as in the present case, SrNi2Fe(PO4)3, which is a continuation of our previous work, namely MMnII2MnIII(PO4)3 (M = Pb, Sr, Ba).

4. Synthesis and crystallization

SrNi2Fe(PO4)3 was synthesized by a solid state reaction in air. Stoichiometric qu­anti­ties of strontium, nickel, and iron nitrates and 85 wt% phospho­ric acid were dissolved in water. The resulting solution was stirred without heating for 20 h and was, subsequently, evaporated to dryness. The obtained dry residue was homogenized in an agate mortar and then progressively heated in a platinum crucible up to 873 K. The reaction mixture was maintained at this temperature during 24 h before being heated to the melting point of 1373 K. The molten product was then cooled down slowly to room temperature at a rate of 5 K h−1 rate. Orange parallelepiped-shaped crystals of the title compound were thus obtained.

5. Refinement

Crystal data, data collection and structure refinement details are summarized in Table 2[link]. The highest peak and the deepest hole in the final Fourier map are at 0.72 and 0.80 Å from Sr1 and P1, respectively.

Table 2
Experimental details

Crystal data
Chemical formula SrNi2Fe(PO4)3
Mr 545.80
Crystal system, space group Orthorhombic, Imma
Temperature (K) 296
a, b, c (Å) 10.3881 (11), 13.1593 (13), 6.5117 (7)
V3) 890.15 (16)
Z 4
Radiation type Mo Kα
μ (mm−1) 12.34
Crystal size (mm) 0.31 × 0.25 × 0.19
 
Data collection
Diffractometer Bruker X8 APEX
Absorption correction Multi-scan (SADABS; Bruker, 2009[Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.])
Tmin, Tmax 0.504, 0.748
No. of measured, independent and observed [I > 2σ(I)] reflections 8211, 1112, 1095
Rint 0.024
(sin θ/λ)max−1) 0.820
 
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.015, 0.041, 1.20
No. of reflections 1112
No. of parameters 54
Δρmax, Δρmin (e Å−3) 0.92, −0.57
Computer programs: APEX2 and SAINT (Bruker, 2009[Bruker (2009). APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.]), SHELXS97 and SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]), ORTEP-3 for Windows (Farrugia, 2012[Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.]), DIAMOND (Brandenburg, 2006[Brandenburg, K. (2006). DIAMOND. Crystal Impact GbR, Bonn, Germany.]), and publCIF (Westrip, 2010[Westrip, S. P. (2010). J. Appl. Cryst. 43, 920-925.]).

Supporting information


Chemical context top

Phosphates with the alluaudite (Moore, 1971) and α-CrPO4 (Attfield et al., 1988) crystal structures have attracted great inter­est due to their potential applications as battery electrodes (Trad et al., 2010; Kim et al., 2014; Huang et al., 2015). In the last decade, our inter­est has focused on those two phosphate derivatives and we have succeeded in synthesizing and structurally characterizing new phosphates such as Na2Co2Fe(PO4)3 (Bouraima et al., 2015) and Na1.67Zn1.67Fe1.33(PO4)3 (Khmiyas et al., 2015) with the alluaudite structure type, and MMnII2MnIII(PO4)3 (M = Pb, Sr, Ba) (Alhakmi et al. (2013a,b; Assani et al., 2013) which belongs to the α-CrPO4 structure type. In the same context, our solid-state chemistry investigation within the ternary system MO–M'O–NiO–P2O5 (M and M' are divalent cations), have led to the synthesis of SrNi2Fe(PO4)3 which has a related α-CrPO4 structure.

Structural commentary top

The crystal structure of the title phosphate is formed by [PO4] tetra­hedra linked to [NiO6] and [FeO6] o­cta­hedra, as shown in Fig. 1. The o­cta­hedral environment of iron is more distorted than that of nickel (see Table 1). In this model, bond-valence-sum calculations (Brown & Altermatt, 1985) for Sr2+, Ni2+, Fe3+, P15+and P25+ ions are as expected, viz. 1.88, 1.95, 2.91, 5.14 and 5.01 valence units, respectively. Atoms Sr1 and P1 occupy Wyckoff positions 4e (mm2), Fe1 is on 4b (2/m), Ni1 and P2 are on 8g (2), O1 is on 8 h (m) and O2 is on 8i (m)·The three-dimensional network of the crystal structure is composed of two types of layers parallel to (100), as shown in Fig. 2. The first layer is built up from two adjacent edge-sharing o­cta­hedra ([Ni2O10] dimers) whose ends are connected to [PO4] tetra­hedra by a common edge or vertex (Fig. 3). The second layer is formed by a strontium row followed by infinite chains of alternating [PO4] tetra­hedra and [FeO6] o­cta­hedra sharing apices. These two types of layers are linked together by common vertices of [PO4] tetra­hedra, forming a three-dimensional framework which delimits two types of tunnels running along the a- and b-axis directions in which the Sr ions are located with eight neighbouring oxygen atoms (Fig. 4). The structure of the title compound is isotypic to that of MMnII2MnIII(PO4)3 (M = Pb, Sr, Ba).

Database Survey top

It is inter­esting to compare the crystal structure of α-CrPO4 (Glaum et al., 1986) with that of the title compound. Both phosphates crystallize in the orthorhombic system in the space group Imma. Moreover, their unit-cell parameters are nearly the same despite the difference between their chemical formulas. In the structure of α-CrPO4, the Cr3+ and P5+ cations occupy four special positions and the three-dimensional concatenation of [PO4] tetra­hedra and [CrO6] o­cta­hedra allows the formation of empty tunnels along the b-axis direction. We can write the formula of this phosphate as follows: LL'(Cr1)2Cr2(PO4)3, and in the general case, AA'M2M'(PO4)3 where L and L' represent the two empty tunnels sites, while M and M' correspond to the trivalent cation o­cta­hedral sites. This model is in accordance with that of the alluaudite structure which is represented by the general formula AA'M2M'(XO4)3 and is closely related to the α-CrPO4 structure (A and A' represent the two tunnels sites which can be occupied by either mono- or divalent medium sized cations, while the M and M' o­cta­hedral sites are generally occupied by transition metal cations). Accordingly, the substitution of Cr1 or Cr2 by a divalent cation requires charge compensation by a monovalent cation that will occupy the tunnel. Two very recently reported examples are Na2Co2Fe(PO4)3 and NaCr2Zn(PO4)3, which were characterized by X–ray diffraction, IR spectroscopy and magnetic measurements (Souiwa et al., 2015). The replacement of Cr1 by a divalent cation involves an amendment of the charge by a divalent cation as in the present case, SrNi2Fe(PO4)3, which is a continuation of our previous work, namely MMnII2MnIII(PO4)3 (M = Pb, Sr, Ba).

Synthesis and crystallization top

The title compound SrNi2Fe(PO4)3 was synthesized by a solid state reaction in air. Stoichiometric qu­anti­ties of strontium, nickel, and iron nitrates and 85 wt% phospho­ric acid were dissolved in water. The resulting solution was stirred without heating for 20 h and was, subsequently, evaporated to dryness. The obtained dry residue was homogenized in an agate mortar and then progressively heated in a platinum crucible up to 873 K. The reaction mixture was maintained at this temperature during 24 h before being heated to the melting point of 1373 K. The molten product was then cooled down slowly to room temperature at a rate of 5 K h−1 rate. The obtained orange parallelepiped-shaped crystals correspond to the title compound.

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 2. The highest peak and the deepest hole in the final Fourier map are at 0.72 and 0.80 Å from Sr1 and P1, respectively. The chemically irrelevant bond distances and angles were removed from the CIF file.

Computing details top

Data collection: APEX2 (Bruker, 2009); cell refinement: SAINT (Bruker, 2009); data reduction: SAINT (Bruker, 2009); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top
[Figure 1] Fig. 1. The principal building units in the structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) −x + 1, −y + 1/2, z − 1; (ii) x, y, z − 1; (iii) −x + 1, −y + 1/2, z; (iv) −x + 3/2, −y + 1, z − 1/2; (v) x − 1/2, y − 1/2, z − 1/2; (vi) −x + 3/2, y − 1/2, z − 1/2; (vii) x − 1/2, −y + 1, z − 1/2; (viii) −x + 3/2, y, −z + 3/2; (ix) −x + 3/2, −y + 1/2, −z + 3/2; (x) x, −y + 1, −z + 2; (xi) −x + 2, y, z; (xii) x, −y + 1, −z + 1; (xiii) −x + 2, −y + 1, −z + 1; (xiv) x + 1/2, y, −z + 3/2.]
[Figure 2] Fig. 2. Stacking along [100] of layers building the crystal structure of SrNi2Fe(PO4)3.
[Figure 3] Fig. 3. View along the a axis of a layer resulting from the connection of [Ni2O10] dimers and [PO4] tetrahedra via common edges or vertices.
[Figure 4] Fig. 4. Polyhedral representation of the crystal structure of SrNi2Fe(PO4)3 showing tunnels running along [010].
Strontium dinickel iron orthophosphate top
Crystal data top
SrNi2Fe(PO4)3Dx = 4.073 Mg m3
Mr = 545.80Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, ImmaCell parameters from 1112 reflections
a = 10.3881 (11) Åθ = 3.1–35.6°
b = 13.1593 (13) ŵ = 12.34 mm1
c = 6.5117 (7) ÅT = 296 K
V = 890.15 (16) Å3Parallelepiped, orange
Z = 40.31 × 0.25 × 0.19 mm
F(000) = 1044
Data collection top
Bruker X8 APEX Diffractometer1112 independent reflections
Radiation source: fine-focus sealed tube1095 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.024
φ and ω scansθmax = 35.6°, θmin = 3.1°
Absorption correction: multi-scan
(SADABS; Bruker, 2009)
h = 1717
Tmin = 0.504, Tmax = 0.748k = 2121
8211 measured reflectionsl = 910
Refinement top
Refinement on F20 restraints
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0211P)2 + 1.0433P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.015(Δ/σ)max = 0.001
wR(F2) = 0.041Δρmax = 0.92 e Å3
S = 1.20Δρmin = 0.57 e Å3
1112 reflectionsExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
54 parametersExtinction coefficient: 0.0040 (3)
Crystal data top
SrNi2Fe(PO4)3V = 890.15 (16) Å3
Mr = 545.80Z = 4
Orthorhombic, ImmaMo Kα radiation
a = 10.3881 (11) ŵ = 12.34 mm1
b = 13.1593 (13) ÅT = 296 K
c = 6.5117 (7) Å0.31 × 0.25 × 0.19 mm
Data collection top
Bruker X8 APEX Diffractometer1112 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2009)
1095 reflections with I > 2σ(I)
Tmin = 0.504, Tmax = 0.748Rint = 0.024
8211 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.01554 parameters
wR(F2) = 0.0410 restraints
S = 1.20Δρmax = 0.92 e Å3
1112 reflectionsΔρmin = 0.57 e Å3
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
xyzUiso*/Ueq
Sr10.50000.25000.40652 (3)0.00832 (6)
Ni10.75000.36678 (2)0.75000.00507 (6)
Fe11.00000.50000.50000.00365 (7)
P10.50000.25000.91246 (8)0.00335 (9)
P20.75000.57166 (3)0.75000.00391 (8)
O10.50000.34416 (9)1.04869 (19)0.00631 (18)
O20.61817 (11)0.25000.76678 (18)0.00566 (18)
O30.78842 (9)0.63613 (6)0.93417 (14)0.00764 (14)
O40.86173 (8)0.49396 (6)0.70676 (14)0.00586 (13)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.00864 (10)0.01114 (10)0.00518 (9)0.0000.0000.000
Ni10.00501 (9)0.00407 (9)0.00613 (10)0.0000.00049 (6)0.000
Fe10.00281 (12)0.00403 (12)0.00410 (12)0.0000.0000.00015 (9)
P10.0033 (2)0.0031 (2)0.0037 (2)0.0000.0000.000
P20.00410 (15)0.00389 (15)0.00374 (15)0.0000.00042 (10)0.000
O10.0074 (4)0.0049 (4)0.0067 (4)0.0000.0000.0014 (4)
O20.0043 (4)0.0063 (4)0.0064 (4)0.0000.0017 (3)0.000
O30.0095 (3)0.0080 (3)0.0055 (3)0.0019 (3)0.0002 (3)0.0020 (2)
O40.0045 (3)0.0056 (3)0.0074 (3)0.0005 (2)0.0019 (3)0.0005 (2)
Geometric parameters (Å, º) top
Sr1—O1i2.6390 (13)Fe1—O4xi1.9703 (8)
Sr1—O1ii2.6390 (13)Fe1—O4xii1.9703 (8)
Sr1—O22.6477 (12)Fe1—O4xiii1.9703 (8)
Sr1—O2iii2.6477 (12)Fe1—O41.9703 (8)
Sr1—O3iv2.6662 (9)Fe1—O1xiv2.0751 (12)
Sr1—O3v2.6662 (9)Fe1—O1iv2.0751 (12)
Sr1—O3vi2.6662 (9)P1—O11.5239 (12)
Sr1—O3vii2.6662 (9)P1—O1iii1.5239 (12)
Ni1—O4viii2.0561 (8)P1—O2iii1.5514 (12)
Ni1—O42.0561 (8)P1—O21.5514 (12)
Ni1—O22.0612 (8)P2—O31.5223 (9)
Ni1—O2ix2.0612 (8)P2—O3viii1.5223 (9)
Ni1—O3x2.0953 (9)P2—O41.5722 (9)
Ni1—O3iv2.0953 (9)P2—O4viii1.5722 (9)
O1i—Sr1—O1ii56.01 (5)O4—Ni1—O3x92.39 (4)
O1i—Sr1—O2141.47 (2)O2—Ni1—O3x93.49 (4)
O1ii—Sr1—O2141.47 (2)O2ix—Ni1—O3x84.94 (4)
O1i—Sr1—O2iii141.47 (2)O4viii—Ni1—O3iv92.39 (4)
O1ii—Sr1—O2iii141.47 (2)O4—Ni1—O3iv89.31 (3)
O2—Sr1—O2iii55.24 (5)O2—Ni1—O3iv84.94 (4)
O1i—Sr1—O3iv108.88 (2)O2ix—Ni1—O3iv93.49 (4)
O1ii—Sr1—O3iv78.22 (2)O3x—Ni1—O3iv177.91 (5)
O2—Sr1—O3iv63.76 (3)O4xi—Fe1—O4xii180.0
O2iii—Sr1—O3iv108.81 (3)O4xi—Fe1—O4xiii86.39 (5)
O1i—Sr1—O3v78.22 (2)O4xii—Fe1—O4xiii93.61 (5)
O1ii—Sr1—O3v108.88 (2)O4xi—Fe1—O493.61 (5)
O2—Sr1—O3v108.81 (3)O4xii—Fe1—O486.39 (5)
O2iii—Sr1—O3v63.76 (3)O4xiii—Fe1—O4180.00 (3)
O3iv—Sr1—O3v172.25 (4)O4xi—Fe1—O1xiv93.70 (3)
O1i—Sr1—O3vi78.22 (2)O4xii—Fe1—O1xiv86.30 (3)
O1ii—Sr1—O3vi108.88 (2)O4xiii—Fe1—O1xiv86.30 (3)
O2—Sr1—O3vi63.76 (3)O4—Fe1—O1xiv93.70 (3)
O2iii—Sr1—O3vi108.81 (3)O4xi—Fe1—O1iv86.30 (3)
O3iv—Sr1—O3vi68.39 (4)O4xii—Fe1—O1iv93.70 (3)
O3v—Sr1—O3vi111.05 (4)O4xiii—Fe1—O1iv93.70 (3)
O1i—Sr1—O3vii108.88 (2)O4—Fe1—O1iv86.30 (3)
O1ii—Sr1—O3vii78.22 (2)O1xiv—Fe1—O1iv180.00 (7)
O2—Sr1—O3vii108.81 (3)O1—P1—O1iii108.80 (10)
O2iii—Sr1—O3vii63.76 (3)O1—P1—O2iii110.85 (3)
O3iv—Sr1—O3vii111.05 (4)O1iii—P1—O2iii110.85 (3)
O3v—Sr1—O3vii68.39 (4)O1—P1—O2110.85 (3)
O3vi—Sr1—O3vii172.25 (4)O1iii—P1—O2110.85 (3)
O4viii—Ni1—O471.02 (5)O2iii—P1—O2104.61 (9)
O4viii—Ni1—O2102.98 (3)O3—P2—O3viii112.25 (7)
O4—Ni1—O2171.55 (4)O3—P2—O4108.06 (5)
O4viii—Ni1—O2ix171.55 (4)O3viii—P2—O4114.51 (5)
O4—Ni1—O2ix102.98 (3)O3—P2—O4viii114.51 (5)
O2—Ni1—O2ix83.59 (5)O3viii—P2—O4viii108.06 (5)
O4viii—Ni1—O3x89.31 (3)O4—P2—O4viii98.87 (6)
Symmetry codes: (i) x+1, y+1/2, z1; (ii) x, y, z1; (iii) x+1, y+1/2, z; (iv) x+3/2, y+1, z1/2; (v) x1/2, y1/2, z1/2; (vi) x+3/2, y1/2, z1/2; (vii) x1/2, y+1, z1/2; (viii) x+3/2, y, z+3/2; (ix) x+3/2, y+1/2, z+3/2; (x) x, y+1, z+2; (xi) x+2, y, z; (xii) x, y+1, z+1; (xiii) x+2, y+1, z+1; (xiv) x+1/2, y, z+3/2.
Selected bond lengths (Å) top
Sr1—O1i2.6390 (13)Fe1—O41.9703 (8)
Sr1—O22.6477 (12)Fe1—O1ii2.0751 (12)
Sr1—O3ii2.6662 (9)P1—O11.5239 (12)
Ni1—O42.0561 (8)P1—O21.5514 (12)
Ni1—O22.0612 (8)P2—O31.5223 (9)
Ni1—O3iii2.0953 (9)P2—O41.5722 (9)
Symmetry codes: (i) x+1, y+1/2, z1; (ii) x+3/2, y+1, z1/2; (iii) x, y+1, z+2.

Experimental details

Crystal data
Chemical formulaSrNi2Fe(PO4)3
Mr545.80
Crystal system, space groupOrthorhombic, Imma
Temperature (K)296
a, b, c (Å)10.3881 (11), 13.1593 (13), 6.5117 (7)
V3)890.15 (16)
Z4
Radiation typeMo Kα
µ (mm1)12.34
Crystal size (mm)0.31 × 0.25 × 0.19
Data collection
DiffractometerBruker X8 APEX Diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2009)
Tmin, Tmax0.504, 0.748
No. of measured, independent and
observed [I > 2σ(I)] reflections
8211, 1112, 1095
Rint0.024
(sin θ/λ)max1)0.820
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.015, 0.041, 1.20
No. of reflections1112
No. of parameters54
Δρmax, Δρmin (e Å3)0.92, 0.57

Computer programs: APEX2 (Bruker, 2009), SAINT (Bruker, 2009), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg, 2006), publCIF (Westrip, 2010).

 

Acknowledgements

The authors thank the Unit of Support for Technical and Scientific Research (UATRS, CNRST) for the X-ray measurements and Mohammed V University, Rabat, Morocco, for financial support.

References

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Volume 71| Part 10| October 2015| Pages 1255-1258
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