research communications
of strontium dinickel iron orthophosphate
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
The title compound, SrNi2Fe(PO4)3, synthesized by solid-state reaction, crystallizes in an ordered variant of the α-CrPO4 structure. In the two O atoms are in general positions, whereas all others atoms are in special positions of the Imma: the Sr cation and one P atom occupy the 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 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.
Keywords: crystal structure; transition metal phosphates; solid-state reaction synthesis; SrNi2Fe(PO4)3; α-chromium phosphate.
CCDC reference: 1426730
1. Chemical context
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 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 4] 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 8h (m) and O2 is on 8i (m)·The three-dimensional network of the 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 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). The structure of the title compound is isotypic to that of MMnII2MnIII(PO4)3 (M = Pb, Sr, Ba).
of the title phosphate is formed by [PO3. Database Survey
It is interesting to compare the α-CrPO4 (Glaum et al., 1986) with that of the title compound. Both phosphates crystallize in the orthorhombic system in the 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).
of4. 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 . 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.
details are summarized in Table 2Supporting information
CCDC reference: 1426730
10.1107/S205698901501779X/pj2022sup1.cif
contains datablock I. DOI:Structure factors: contains datablock I. DOI: 10.1107/S205698901501779X/pj2022Isup2.hkl
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.
The
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 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).It is interesting to compare the α-CrPO4 (Glaum et al., 1986) with that of the title compound. Both phosphates crystallize in the orthorhombic system in the 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).
ofThe 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.
Data collection: APEX2 (Bruker, 2009); cell
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).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.] | |
Fig. 2. Stacking along [100] of layers building the crystal structure of SrNi2Fe(PO4)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. | |
Fig. 4. Polyhedral representation of the crystal structure of SrNi2Fe(PO4)3 showing tunnels running along [010]. |
SrNi2Fe(PO4)3 | Dx = 4.073 Mg m−3 |
Mr = 545.80 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Imma | Cell parameters from 1112 reflections |
a = 10.3881 (11) Å | θ = 3.1–35.6° |
b = 13.1593 (13) Å | µ = 12.34 mm−1 |
c = 6.5117 (7) Å | T = 296 K |
V = 890.15 (16) Å3 | Parallelepiped, orange |
Z = 4 | 0.31 × 0.25 × 0.19 mm |
F(000) = 1044 |
Bruker X8 APEX Diffractometer | 1112 independent reflections |
Radiation source: fine-focus sealed tube | 1095 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.024 |
φ and ω scans | θmax = 35.6°, θmin = 3.1° |
Absorption correction: multi-scan (SADABS; Bruker, 2009) | h = −17→17 |
Tmin = 0.504, Tmax = 0.748 | k = −21→21 |
8211 measured reflections | l = −9→10 |
Refinement on F2 | 0 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) = 0.041 | Δρmax = 0.92 e Å−3 |
S = 1.20 | Δρmin = −0.57 e Å−3 |
1112 reflections | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
54 parameters | Extinction coefficient: 0.0040 (3) |
SrNi2Fe(PO4)3 | V = 890.15 (16) Å3 |
Mr = 545.80 | Z = 4 |
Orthorhombic, Imma | Mo Kα radiation |
a = 10.3881 (11) Å | µ = 12.34 mm−1 |
b = 13.1593 (13) Å | T = 296 K |
c = 6.5117 (7) Å | 0.31 × 0.25 × 0.19 mm |
Bruker X8 APEX Diffractometer | 1112 independent reflections |
Absorption correction: multi-scan (SADABS; Bruker, 2009) | 1095 reflections with I > 2σ(I) |
Tmin = 0.504, Tmax = 0.748 | Rint = 0.024 |
8211 measured reflections |
R[F2 > 2σ(F2)] = 0.015 | 54 parameters |
wR(F2) = 0.041 | 0 restraints |
S = 1.20 | Δρmax = 0.92 e Å−3 |
1112 reflections | Δρmin = −0.57 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Sr1 | 0.5000 | 0.2500 | 0.40652 (3) | 0.00832 (6) | |
Ni1 | 0.7500 | 0.36678 (2) | 0.7500 | 0.00507 (6) | |
Fe1 | 1.0000 | 0.5000 | 0.5000 | 0.00365 (7) | |
P1 | 0.5000 | 0.2500 | 0.91246 (8) | 0.00335 (9) | |
P2 | 0.7500 | 0.57166 (3) | 0.7500 | 0.00391 (8) | |
O1 | 0.5000 | 0.34416 (9) | 1.04869 (19) | 0.00631 (18) | |
O2 | 0.61817 (11) | 0.2500 | 0.76678 (18) | 0.00566 (18) | |
O3 | 0.78842 (9) | 0.63613 (6) | 0.93417 (14) | 0.00764 (14) | |
O4 | 0.86173 (8) | 0.49396 (6) | 0.70676 (14) | 0.00586 (13) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Sr1 | 0.00864 (10) | 0.01114 (10) | 0.00518 (9) | 0.000 | 0.000 | 0.000 |
Ni1 | 0.00501 (9) | 0.00407 (9) | 0.00613 (10) | 0.000 | 0.00049 (6) | 0.000 |
Fe1 | 0.00281 (12) | 0.00403 (12) | 0.00410 (12) | 0.000 | 0.000 | 0.00015 (9) |
P1 | 0.0033 (2) | 0.0031 (2) | 0.0037 (2) | 0.000 | 0.000 | 0.000 |
P2 | 0.00410 (15) | 0.00389 (15) | 0.00374 (15) | 0.000 | 0.00042 (10) | 0.000 |
O1 | 0.0074 (4) | 0.0049 (4) | 0.0067 (4) | 0.000 | 0.000 | −0.0014 (4) |
O2 | 0.0043 (4) | 0.0063 (4) | 0.0064 (4) | 0.000 | 0.0017 (3) | 0.000 |
O3 | 0.0095 (3) | 0.0080 (3) | 0.0055 (3) | −0.0019 (3) | 0.0002 (3) | −0.0020 (2) |
O4 | 0.0045 (3) | 0.0056 (3) | 0.0074 (3) | 0.0005 (2) | 0.0019 (3) | 0.0005 (2) |
Sr1—O1i | 2.6390 (13) | Fe1—O4xi | 1.9703 (8) |
Sr1—O1ii | 2.6390 (13) | Fe1—O4xii | 1.9703 (8) |
Sr1—O2 | 2.6477 (12) | Fe1—O4xiii | 1.9703 (8) |
Sr1—O2iii | 2.6477 (12) | Fe1—O4 | 1.9703 (8) |
Sr1—O3iv | 2.6662 (9) | Fe1—O1xiv | 2.0751 (12) |
Sr1—O3v | 2.6662 (9) | Fe1—O1iv | 2.0751 (12) |
Sr1—O3vi | 2.6662 (9) | P1—O1 | 1.5239 (12) |
Sr1—O3vii | 2.6662 (9) | P1—O1iii | 1.5239 (12) |
Ni1—O4viii | 2.0561 (8) | P1—O2iii | 1.5514 (12) |
Ni1—O4 | 2.0561 (8) | P1—O2 | 1.5514 (12) |
Ni1—O2 | 2.0612 (8) | P2—O3 | 1.5223 (9) |
Ni1—O2ix | 2.0612 (8) | P2—O3viii | 1.5223 (9) |
Ni1—O3x | 2.0953 (9) | P2—O4 | 1.5722 (9) |
Ni1—O3iv | 2.0953 (9) | P2—O4viii | 1.5722 (9) |
O1i—Sr1—O1ii | 56.01 (5) | O4—Ni1—O3x | 92.39 (4) |
O1i—Sr1—O2 | 141.47 (2) | O2—Ni1—O3x | 93.49 (4) |
O1ii—Sr1—O2 | 141.47 (2) | O2ix—Ni1—O3x | 84.94 (4) |
O1i—Sr1—O2iii | 141.47 (2) | O4viii—Ni1—O3iv | 92.39 (4) |
O1ii—Sr1—O2iii | 141.47 (2) | O4—Ni1—O3iv | 89.31 (3) |
O2—Sr1—O2iii | 55.24 (5) | O2—Ni1—O3iv | 84.94 (4) |
O1i—Sr1—O3iv | 108.88 (2) | O2ix—Ni1—O3iv | 93.49 (4) |
O1ii—Sr1—O3iv | 78.22 (2) | O3x—Ni1—O3iv | 177.91 (5) |
O2—Sr1—O3iv | 63.76 (3) | O4xi—Fe1—O4xii | 180.0 |
O2iii—Sr1—O3iv | 108.81 (3) | O4xi—Fe1—O4xiii | 86.39 (5) |
O1i—Sr1—O3v | 78.22 (2) | O4xii—Fe1—O4xiii | 93.61 (5) |
O1ii—Sr1—O3v | 108.88 (2) | O4xi—Fe1—O4 | 93.61 (5) |
O2—Sr1—O3v | 108.81 (3) | O4xii—Fe1—O4 | 86.39 (5) |
O2iii—Sr1—O3v | 63.76 (3) | O4xiii—Fe1—O4 | 180.00 (3) |
O3iv—Sr1—O3v | 172.25 (4) | O4xi—Fe1—O1xiv | 93.70 (3) |
O1i—Sr1—O3vi | 78.22 (2) | O4xii—Fe1—O1xiv | 86.30 (3) |
O1ii—Sr1—O3vi | 108.88 (2) | O4xiii—Fe1—O1xiv | 86.30 (3) |
O2—Sr1—O3vi | 63.76 (3) | O4—Fe1—O1xiv | 93.70 (3) |
O2iii—Sr1—O3vi | 108.81 (3) | O4xi—Fe1—O1iv | 86.30 (3) |
O3iv—Sr1—O3vi | 68.39 (4) | O4xii—Fe1—O1iv | 93.70 (3) |
O3v—Sr1—O3vi | 111.05 (4) | O4xiii—Fe1—O1iv | 93.70 (3) |
O1i—Sr1—O3vii | 108.88 (2) | O4—Fe1—O1iv | 86.30 (3) |
O1ii—Sr1—O3vii | 78.22 (2) | O1xiv—Fe1—O1iv | 180.00 (7) |
O2—Sr1—O3vii | 108.81 (3) | O1—P1—O1iii | 108.80 (10) |
O2iii—Sr1—O3vii | 63.76 (3) | O1—P1—O2iii | 110.85 (3) |
O3iv—Sr1—O3vii | 111.05 (4) | O1iii—P1—O2iii | 110.85 (3) |
O3v—Sr1—O3vii | 68.39 (4) | O1—P1—O2 | 110.85 (3) |
O3vi—Sr1—O3vii | 172.25 (4) | O1iii—P1—O2 | 110.85 (3) |
O4viii—Ni1—O4 | 71.02 (5) | O2iii—P1—O2 | 104.61 (9) |
O4viii—Ni1—O2 | 102.98 (3) | O3—P2—O3viii | 112.25 (7) |
O4—Ni1—O2 | 171.55 (4) | O3—P2—O4 | 108.06 (5) |
O4viii—Ni1—O2ix | 171.55 (4) | O3viii—P2—O4 | 114.51 (5) |
O4—Ni1—O2ix | 102.98 (3) | O3—P2—O4viii | 114.51 (5) |
O2—Ni1—O2ix | 83.59 (5) | O3viii—P2—O4viii | 108.06 (5) |
O4viii—Ni1—O3x | 89.31 (3) | O4—P2—O4viii | 98.87 (6) |
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. |
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+1/2, z−1; (ii) −x+3/2, −y+1, z−1/2; (iii) x, −y+1, −z+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) |
V (Å3) | 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 Diffractometer |
Absorption correction | Multi-scan (SADABS; Bruker, 2009) |
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 (Å−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 (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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