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Acta Crystallographica Section E: Structure Reports Online logoLink to Acta Crystallographica Section E: Structure Reports Online
. 2011 Sep 14;67(Pt 10):i52. doi: 10.1107/S1600536811036361

Heptamagnesium bis­(phosphate) tetra­kis­(hydrogen phosphate) with strong hydrogen bonds: Mg7(PO4)2(HPO4)4

Abderrazzak Assani a,*, Mohamed Saadi a, Mohammed Zriouil a, Lahcen El Ammari a
PMCID: PMC3201425  PMID: 22064383

Abstract

The title compound, Mg7(PO4)2(HPO4)4, was synthesized by the hydro­thermal method. The structure is based on a framework of edge- and corner-sharing MgO6 and MgO4(OH)2 octa­hedra, an MgO5 polyhedron, PO4 and PO3(OH) tetra­hedra. All atoms are in general positions except for one Mg atom, which is located on a crystallographic inversion centre. The OH groups, bridging Mg–(OH)–P, are involved in strong hydrogen bonds. Compounds with the general formula M 7(PO4)2(HPO4)4 (M = Mg, Mn, Fe and Co) are all isostructural with their homologue arsenate Mg7(AsO4)2(HAsO4)4.

Related literature

For background to metal phosphates, see: Viter & Nagornyi (2009 ▶); Clearfield (1988 ▶); Trad et al. (2010 ▶). For the hydro­thermal method, see: Assani et al. (2010 ▶, 2011a ▶,b ▶). For isostructural compounds, see: Zhou et al. (2002 ▶); Riou et al. (1987 ▶); Rojo et al. (2002 ▶); Lightfoot & Cheetham (1988 ▶); Kolitsch & Bartu (2004 ▶).

Experimental

Crystal data

  • Mg7(PO4)2(HPO4)4

  • M r = 744.02

  • Triclinic, Inline graphic

  • a = 6.4204 (5) Å

  • b = 7.8489 (4) Å

  • c = 9.4315 (5) Å

  • α = 104.442 (3)°

  • β = 108.505 (5)°

  • γ = 101.189 (8)°

  • V = 416.70 (4) Å3

  • Z = 1

  • Mo Kα radiation

  • μ = 1.06 mm−1

  • T = 296 K

  • 0.16 × 0.10 × 0.07 mm

Data collection

  • Bruker X8 APEX Diffractometer

  • Absorption correction: multi-scan (SADABS; Bruker, 2005 ▶) T min = 0.881, T max = 0.929

  • 9421 measured reflections

  • 1923 independent reflections

  • 1715 reflections with I > 2σ(I)

  • R int = 0.036

Refinement

  • R[F 2 > 2σ(F 2)] = 0.026

  • wR(F 2) = 0.072

  • S = 1.07

  • 1923 reflections

  • 169 parameters

  • H-atom parameters constrained

  • Δρmax = 0.43 e Å−3

  • Δρmin = −0.42 e Å−3

Data collection: APEX2 (Bruker, 2005 ▶); cell refinement: SAINT (Bruker, 2005 ▶); data reduction: SAINT; 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, 1997 ▶) and DIAMOND (Brandenburg, 2006 ▶); software used to prepare material for publication: WinGX publication routines (Farrugia, 1999 ▶).

Supplementary Material

Crystal structure: contains datablock(s) I. DOI: 10.1107/S1600536811036361/bt5638sup1.cif

e-67-00i52-sup1.cif (21KB, cif)

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811036361/bt5638Isup2.hkl

e-67-00i52-Isup2.hkl (92.7KB, hkl)

Supplementary material file. DOI: 10.1107/S1600536811036361/bt5638Isup3.cml

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

Table 1. Hydrogen-bond geometry (Å, °).

D—H⋯A D—H H⋯A D⋯A D—H⋯A
O4—H4⋯O7i 0.86 1.61 2.460 (2) 172
O12—H12⋯O10ii 0.86 1.80 2.656 (2) 171
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Symmetry codes: (i) Inline graphic; (ii) Inline graphic.

Acknowledgments

The authors thank the Unit of Support for Technical and Scientific Research (UATRS, CNRST) for the X-ray measurements.

supplementary crystallographic information

Comment

Widespread studies are devoted to the metal phosphate owing to their impressive structural diversity and to their prospective applications in catalysis (Viter & Nagornyi, 2009), ion-exchangers (Clearfield, 1988)) and in batteries performance (Trad et al., (2010)). Mainly, our most attention has been paid to the hydrothermal synthesis of new metal based phosphate. Accordingly, we have recently succeed to obtain new phosphates, such as Ni2Sr(PO4)2 2H2O (Assani et al. (2010)), AgMg3(PO4)(HPO4)2 (Assani et al. (2011b)) and Ag2Ni3(HPO4)(PO4)2 (Assani et al. (2011a)).

Besides, the investigation of the MO—P2O5 systems (M=divalent cations) has allowed to isolate a new member of the metal phosphates, with a general formula M7(PO4)2(HPO4)4. The present paper aims to develop the hydrothermal synthesis and the structural characterization of the Mg7(PO4)2(HPO4)4 which is isostructural with Fe7(PO4)2(HPO4)4 (Zhou et al. (2002)), Mn7(PO4)2(HPO4)4 (Riou et al. (1987) and (Rojo et al. (2002)), Co7(PO4)2(HPO4)4 (Lightfoot & Cheetham, (1988)) and with their homologue arsenate Mg7(AsO4)2(HAsO4)4 (Kolitsch & Bartu, (2004)).

The crystal structure of Mg7(PO4)2(HPO4)4 is built up from MgO6, MgO4(OH)2 octahedra, MgO5 polyhedron, PO4 and PO3(OH) tetrahedra, sharing corners and edges to form a three-dimensional framework as shown in Fig.1 and Fig.2. In the asymmetric unit, all atoms are in general positions except for atom Mg2, which is located at a crystallographic inversion centre (0, 0, 0). Each OH group is bonded to an Mg and an P atom. Atom Mg2 is located at the centre of an Mg2O6 octahedron with significant bond-length distortion as shown in Table 1. In contrast, Mg1O6 and Mg3O4(OH)2 represent less distorted octahedra, and atom Mg4 is surrounded by five O ligands, forming a distorted Mg4O5 trigonal bipyramid. In this structure, each Mg1O6 and Mg3O6 octahedron shares an edge with its symmetrical to form a dimer. Both dimers, Mg1O10 and Mg3O10 are bound by Mg4O5 by sharing two edges to form a zigzag chaine. The Mg2O6 octahedron and PO4 tetrahedra are linked to neighboring polyhedra by vertices. The three crystallographically independent P atoms show tetrahedral coordination. The PO4 groups are relatively regular, although the two protonated groups, centred by P1 and P3, show a stronger angular and bond-length distortion in comparison with the unprotonated P2O4 tetrahedron as shown in Table 1. Moreover the OH groups, bridging Mg–(OH)–P, are involved in strong hydrogen bonds (Table 2).

Experimental

The crystals of the title compound is isolated from the hydrothermal treatment of the reaction mixture of magnesium oxide (MgO) and 85%wt phosphoric acid (H3PO4) in the nominal proportion corresponding to the molar ratio Mg: P = 7:6. The hydrothermal reaction was conducted in a 23 ml Teflon-lined autoclave, filled to 50% with distilled water and under autogenously pressure at 468 K for two days. After being filtered off, washed with deionized water and air dried, the reaction product consists of a white powder and colourless parallelepipedic crystals corresponding to the title compound.

Refinement

The H atoms were initially located in a difference map and refined with O—H distance restraints of 0.86 (1). In a the last cycle they were refined in the riding model approximation with Uiso(H) set to 1.2Ueq(O).

Figures

Fig. 1.

Fig. 1.

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Partial plot of Mg7(PO4)2(HPO4)4 crystal structure. Displacement ellipsoids are drawn at the 50% probability level. Symmetry codes: (i) -x - 1, -y + 1, -z - 1; (ii) -x, -y + 1, -z; (iii) x - 1, y, z; (iv) x, y - 1, z; (v) -x, -y, -z; (vi) -x - 1, -y, -z - 1; (vii) x + 1, y, z + 1; (viii) -x, -y, -z - 1; (ix) -x, -y + 1, -z - 1; (x) x + 1, y, z; (xi) x, y + 1, z; (xii) x - 1, y, z - 1.

Fig. 2.

Fig. 2.

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A three-dimensional polyhedral view of the crystal structure of the Mg7(PO4)2(HPO4)4 showing polyhedra linkage.

Crystal data

Mg7(PO4)2(HPO4)4 Z = 1
Mr = 744.02 F(000) = 370
Triclinic, P1 Dx = 2.965 Mg m−3
Hall symbol: -P 1 Mo Kα radiation, λ = 0.71073 Å
a = 6.4204 (5) Å Cell parameters from 1923 reflections
b = 7.8489 (4) Å θ = 2.4–27.6°
c = 9.4315 (5) Å µ = 1.06 mm−1
α = 104.442 (3)° T = 296 K
β = 108.505 (5)° Parallelepipedic, colourless
γ = 101.189 (8)° 0.16 × 0.10 × 0.07 mm
V = 416.70 (4) Å3
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Data collection

Bruker X8 APEX Diffractometer 1923 independent reflections
Radiation source: fine-focus sealed tube 1715 reflections with I > 2σ(I)
graphite Rint = 0.036
φ and ω scans θmax = 27.6°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Bruker, 2005) h = −8→8
Tmin = 0.881, Tmax = 0.929 k = −10→10
9421 measured reflections l = −11→12
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Refinement

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)] = 0.026 Hydrogen site location: difference Fourier map
wR(F2) = 0.072 H-atom parameters constrained
S = 1.07 w = 1/[σ2(Fo2) + (0.0325P)2 + 0.6237P] where P = (Fo2 + 2Fc2)/3
1923 reflections (Δ/σ)max < 0.001
169 parameters Δρmax = 0.43 e Å−3
0 restraints Δρmin = −0.42 e Å−3
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Special details

Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'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.
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Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2)

x y z Uiso*/Ueq
Mg1 −0.38348 (12) 0.54390 (10) −0.10950 (8) 0.00639 (17)
Mg2 0.0000 0.0000 0.0000 0.0094 (2)
Mg3 −0.05324 (13) 0.28758 (10) −0.51536 (9) 0.00821 (17)
Mg4 −0.27778 (13) 0.19081 (11) −0.28530 (9) 0.00902 (17)
P1 0.22691 (9) 0.14512 (8) −0.22413 (6) 0.00561 (13)
P2 0.08899 (9) 0.58025 (7) −0.17255 (6) 0.00465 (13)
P3 −0.59090 (9) 0.23141 (8) −0.62865 (7) 0.00658 (14)
O1 0.0189 (3) 0.1762 (2) −0.33779 (18) 0.0081 (3)
O2 0.2208 (3) 0.1877 (2) −0.05694 (18) 0.0074 (3)
O3 0.4517 (3) 0.2446 (2) −0.22968 (18) 0.0077 (3)
O4 0.2013 (3) −0.0667 (2) −0.27972 (18) 0.0091 (3)
H4 0.1828 −0.1148 −0.2104 0.011*
O5 0.3069 (3) 0.5385 (2) −0.08555 (18) 0.0068 (3)
O6 0.0589 (3) 0.5452 (2) −0.34643 (18) 0.0073 (3)
O7 0.1098 (3) 0.7857 (2) −0.09645 (19) 0.0094 (3)
O8 −0.1240 (3) 0.4602 (2) −0.16487 (18) 0.0070 (3)
O9 −0.3803 (3) 0.2112 (2) −0.50853 (19) 0.0104 (3)
O10 −0.5267 (3) 0.3827 (2) −0.69363 (19) 0.0106 (3)
O11 −0.7360 (3) 0.0488 (2) −0.76029 (19) 0.0097 (3)
O12 −0.7344 (3) 0.2950 (2) −0.52719 (19) 0.0111 (3)
H12 −0.6495 0.3935 −0.4485 0.013*
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Atomic displacement parameters (Å2)

U11 U22 U33 U12 U13 U23
Mg1 0.0064 (4) 0.0077 (4) 0.0058 (4) 0.0022 (3) 0.0028 (3) 0.0028 (3)
Mg2 0.0120 (5) 0.0086 (5) 0.0095 (5) 0.0035 (4) 0.0061 (4) 0.0034 (4)
Mg3 0.0091 (4) 0.0083 (4) 0.0076 (4) 0.0021 (3) 0.0037 (3) 0.0029 (3)
Mg4 0.0093 (4) 0.0082 (4) 0.0104 (4) 0.0027 (3) 0.0047 (3) 0.0031 (3)
P1 0.0055 (3) 0.0055 (3) 0.0056 (3) 0.0011 (2) 0.0024 (2) 0.0016 (2)
P2 0.0045 (3) 0.0052 (3) 0.0047 (3) 0.0017 (2) 0.0019 (2) 0.0020 (2)
P3 0.0058 (3) 0.0073 (3) 0.0067 (3) 0.0019 (2) 0.0023 (2) 0.0025 (2)
O1 0.0056 (7) 0.0103 (8) 0.0084 (8) 0.0024 (6) 0.0019 (6) 0.0041 (6)
O2 0.0086 (7) 0.0070 (7) 0.0056 (7) 0.0010 (6) 0.0031 (6) 0.0008 (6)
O3 0.0056 (7) 0.0078 (7) 0.0088 (7) −0.0002 (6) 0.0037 (6) 0.0019 (6)
O4 0.0133 (8) 0.0067 (7) 0.0085 (8) 0.0025 (6) 0.0057 (6) 0.0030 (6)
O5 0.0053 (7) 0.0094 (7) 0.0068 (7) 0.0034 (6) 0.0024 (6) 0.0034 (6)
O6 0.0097 (7) 0.0081 (7) 0.0053 (7) 0.0036 (6) 0.0035 (6) 0.0030 (6)
O7 0.0119 (8) 0.0060 (7) 0.0109 (8) 0.0038 (6) 0.0050 (6) 0.0021 (6)
O8 0.0049 (7) 0.0071 (7) 0.0091 (7) 0.0010 (6) 0.0037 (6) 0.0020 (6)
O9 0.0085 (8) 0.0157 (8) 0.0086 (8) 0.0059 (6) 0.0030 (6) 0.0052 (6)
O10 0.0117 (8) 0.0093 (8) 0.0087 (8) −0.0002 (6) 0.0018 (6) 0.0048 (6)
O11 0.0098 (7) 0.0073 (7) 0.0102 (8) 0.0014 (6) 0.0025 (6) 0.0025 (6)
O12 0.0084 (8) 0.0137 (8) 0.0099 (8) 0.0037 (6) 0.0042 (6) 0.0010 (6)
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Geometric parameters (Å, °)

Mg1—O10i 2.0235 (17) P1—O2 1.5431 (16)
Mg1—O5ii 2.0462 (17) P1—O4 1.5718 (16)
Mg1—O5iii 2.0643 (17) P2—O5 1.5237 (16)
Mg1—O8 2.0698 (17) P2—O6 1.5350 (16)
Mg1—O2ii 2.1093 (17) P2—O8 1.5362 (16)
Mg1—O3iii 2.2065 (17) P2—O7 1.5533 (16)
Mg2—O7iv 2.0630 (16) P3—O10 1.5131 (16)
Mg2—O7ii 2.0630 (16) P3—O11 1.5245 (17)
Mg2—O2 2.1296 (15) P3—O9 1.5287 (16)
Mg2—O2v 2.1296 (15) P3—O12 1.5853 (17)
Mg2—O11vi 2.2395 (16) O2—Mg1ii 2.1093 (17)
Mg2—O11vii 2.2395 (16) O3—Mg4x 2.0549 (17)
Mg3—O4viii 2.0415 (17) O3—Mg1x 2.2065 (17)
Mg3—O1 2.0443 (17) O4—Mg3viii 2.0415 (17)
Mg3—O6 2.0606 (17) O4—H4 0.8601
Mg3—O6ix 2.0649 (17) O5—Mg1ii 2.0462 (17)
Mg3—O12x 2.0759 (17) O5—Mg1x 2.0643 (17)
Mg3—O9 2.0954 (17) O6—Mg3ix 2.0649 (17)
Mg4—O8 2.0041 (17) O7—Mg2xi 2.0630 (16)
Mg4—O11vi 2.0426 (18) O10—Mg1i 2.0235 (17)
Mg4—O9 2.0544 (17) O11—Mg4vi 2.0426 (18)
Mg4—O3iii 2.0549 (17) O11—Mg2xii 2.2395 (16)
Mg4—O1 2.1312 (17) O12—Mg3iii 2.0759 (17)
P1—O3 1.5252 (16) O12—H12 0.8600
P1—O1 1.5297 (16)
O10i—Mg1—O5ii 177.45 (7) O1—Mg3—O12x 90.91 (7)
O10i—Mg1—O5iii 93.60 (7) O6—Mg3—O12x 95.01 (7)
O5ii—Mg1—O5iii 84.54 (7) O6ix—Mg3—O12x 82.93 (7)
O10i—Mg1—O8 89.62 (7) O4viii—Mg3—O9 82.41 (7)
O5ii—Mg1—O8 91.62 (7) O1—Mg3—O9 80.21 (7)
O5iii—Mg1—O8 161.77 (7) O6—Mg3—O9 96.14 (7)
O10i—Mg1—O2ii 97.16 (7) O6ix—Mg3—O9 108.15 (7)
O5ii—Mg1—O2ii 84.67 (7) O12x—Mg3—O9 165.63 (8)
O5iii—Mg1—O2ii 92.32 (7) O8—Mg4—O11vi 135.86 (7)
O8—Mg1—O2ii 105.09 (7) O8—Mg4—O9 97.00 (7)
O10i—Mg1—O3iii 96.93 (7) O11vi—Mg4—O9 124.27 (7)
O5ii—Mg1—O3iii 81.15 (6) O8—Mg4—O3iii 83.43 (7)
O5iii—Mg1—O3iii 83.53 (6) O11vi—Mg4—O3iii 102.94 (7)
O8—Mg1—O3iii 78.27 (6) O9—Mg4—O3iii 98.66 (7)
O2ii—Mg1—O3iii 165.53 (7) O8—Mg4—O1 88.96 (7)
O7iv—Mg2—O7ii 180.00 (7) O11vi—Mg4—O1 84.69 (7)
O7iv—Mg2—O2 91.18 (6) O9—Mg4—O1 79.14 (7)
O7ii—Mg2—O2 88.82 (6) O3iii—Mg4—O1 171.78 (7)
O7iv—Mg2—O2v 88.82 (6) O3—P1—O1 111.79 (9)
O7ii—Mg2—O2v 91.18 (6) O3—P1—O2 114.92 (9)
O2—Mg2—O2v 180.00 (7) O1—P1—O2 110.31 (9)
O7iv—Mg2—O11vi 90.17 (6) O3—P1—O4 106.96 (9)
O7ii—Mg2—O11vi 89.83 (6) O1—P1—O4 107.87 (9)
O2—Mg2—O11vi 85.85 (6) O2—P1—O4 104.43 (9)
O2v—Mg2—O11vi 94.15 (6) O5—P2—O6 109.03 (9)
O7iv—Mg2—O11vii 89.83 (6) O5—P2—O8 111.40 (9)
O7ii—Mg2—O11vii 90.17 (6) O6—P2—O8 109.62 (9)
O2—Mg2—O11vii 94.15 (6) O5—P2—O7 109.95 (9)
O2v—Mg2—O11vii 85.85 (6) O6—P2—O7 108.49 (9)
O11vi—Mg2—O11vii 180.00 (8) O8—P2—O7 108.30 (9)
O4viii—Mg3—O1 104.92 (7) O10—P3—O11 112.06 (9)
O4viii—Mg3—O6 165.27 (8) O10—P3—O9 112.08 (9)
O1—Mg3—O6 89.19 (7) O11—P3—O9 111.85 (9)
O4viii—Mg3—O6ix 87.80 (7) O10—P3—O12 107.28 (9)
O1—Mg3—O6ix 165.83 (8) O11—P3—O12 109.21 (9)
O6—Mg3—O6ix 78.70 (7) O9—P3—O12 103.90 (9)
O4viii—Mg3—O12x 89.06 (7)
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Symmetry codes: (i) −x−1, −y+1, −z−1; (ii) −x, −y+1, −z; (iii) x−1, y, z; (iv) x, y−1, z; (v) −x, −y, −z; (vi) −x−1, −y, −z−1; (vii) x+1, y, z+1; (viii) −x, −y, −z−1; (ix) −x, −y+1, −z−1; (x) x+1, y, z; (xi) x, y+1, z; (xii) x−1, y, z−1.

Hydrogen-bond geometry (Å, °)

D—H···A D—H H···A D···A D—H···A
O4—H4···O7iv 0.86 1.61 2.460 (2) 172.
O12—H12···O10i 0.86 1.80 2.656 (2) 171.
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Symmetry codes: (iv) x, y−1, z; (i) −x−1, −y+1, −z−1.

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: BT5638).

References

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  3. Assani, A., Saadi, M., Zriouil, M. & El Ammari, L. (2011b). Acta Cryst. E67, i5. [DOI] [PMC free article] [PubMed]
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  5. Bruker (2005). APEX2, SAINT and SADABS Bruker AXS Inc., Madison, Wisconsin, USA.
  6. Clearfield, A. (1988). Chem. Rev. 88, 125–148.
  7. Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
  8. Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837–838.
  9. Kolitsch, U. & Bartu, P. (2004). Acta Cryst. C60, i94–i96. [DOI] [PubMed]
  10. Lightfoot, P. & Cheetham, A. K. (1988). Acta Cryst. C44, 1331–1334.
  11. Riou, A., Cudennec, Y. & Gerault, Y. (1987). Acta Cryst. C43, 821–823.
  12. Rojo, J. M., Larranaga, A., Mesa, J. L., Urtiaga, M. K., Pizarro, J. L., Arriortua, M. I. & Rojo, T. (2002). J. Solid State Chem. 165, 171–177.
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  14. Trad, K., Carlier, D., Croguennec, L., Wattiaux, A., Ben Amara, M. & Delmas, C. (2010). Chem. Mater. 22, 5554–5562. [DOI] [PubMed]
  15. Viter, V. N. & Nagornyi, P. G. (2009). Russ. J. Appl. Chem. 82, 935–939.
  16. Zhou, B.-C., Yao, Y.-W. & Wang, R.-J. (2002). Acta Cryst. C58, i109–i110. [DOI] [PubMed]

Associated Data

This section collects any data citations, data availability statements, or supplementary materials included in this article.

Supplementary Materials

Crystal structure: contains datablock(s) I. DOI: 10.1107/S1600536811036361/bt5638sup1.cif

e-67-00i52-sup1.cif (21KB, cif)

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811036361/bt5638Isup2.hkl

e-67-00i52-Isup2.hkl (92.7KB, hkl)

Supplementary material file. DOI: 10.1107/S1600536811036361/bt5638Isup3.cml

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

Articles from Acta Crystallographica Section E: Structure Reports Online are provided here courtesy of International Union of Crystallography

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