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Synthesis and crystal structure of calcium dizinc iron(III) tris ­ (orthophosphate), CaZn 2 Fe(PO 4 ) 3

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ABSTRACT

Single crystals of the title compound, CaZn2Fe(PO4)3, were synthesized by conventional solid-state reaction. In the asymmetric unit, all atoms are located in fully occupied general positions of the P21/c space group. The zinc atoms are located on two crystallographically independent sites with tetra­hedral and distorted triangular-based bipyramidal geometries. Two edge-sharing triangular bipyramidal ZnO5 units form a dimer, which is linked to slightly deformed FeO6 octa­hedra via a common edge. The resulting chains are inter­connected through PO4 tetra­hedra to form a layer perpendicular to the b axis. Moreover, the remaining PO4 and ZnO4 tetra­hedra are linked together through common vertices to form tapes parallel to the c axis and surrounding a chain of Ca2+ cations to build a sheet, also perpendicular to the b axis. The stacking of the two layers along the b axis leads to the resulting three-dimensional framework, which defines channels in which the Ca2+ cations are located, each cation being coordinated by seven oxygen atoms.

No MeSH data available.


The principal building units in the structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) x, −y + , z − ; (ii) x, −y + , z + ; (iii) x + 1, y, z; (iv) −x + 1, −y + 1, −z + 1; (v) −x + 2, −y + 1, −z + 1; (vi) −x + 1, −y + 1, −z + 2; (vii) x, y, z + 1; (viii) x − 1, y, z; (ix) x − 1, −y + , z + .]
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fig1: The principal building units in the structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) x, −y + , z − ; (ii) x, −y + , z + ; (iii) x + 1, y, z; (iv) −x + 1, −y + 1, −z + 1; (v) −x + 2, −y + 1, −z + 1; (vi) −x + 1, −y + 1, −z + 2; (vii) x, y, z + 1; (viii) x − 1, y, z; (ix) x − 1, −y + , z + .]

Mentions: All atoms in asymmetric unit of the title compound occupy general positions of the P21/c space group. The refinement of this model was very easy and lead to an ordered structure in which the zinc cations occupy two sites with different environments. The coordination numbers of all cations were confirmed by bond-valence-sum calculations (Brown & Altermatt, 1985 ▸). The obtained values for CaII+, ZnII+, FeIII+ and PV+ are as expected, viz. Ca1 (1.93), Zn1 (2.00), Zn2 (1.91), Fe1 (3.04), P1 (5.11), P2 (4.97) and P3 (4.94). The crystal structure is build up from PO4 and Zn1O4 tetra­hedra, distorted triangular-based bipyramidal Zn2O5 and FeO6 octa­hedra, as shown in Fig. 1 ▸. The FeO6 octa­hedra are slightly deformed with Fe—O distances varying from 1.8908 (8) to 2.1318 (8) Å and share a common edge with the highly distorted [(Zn2)2O8] dimer resulting from the edge-sharing of two triangular-based bipyramidal Zn2O5 units. Sequences of these polyhedra build chains inter­connected by PO4 tetra­hedra, forming a layer perpendicular to the b axis, as shown in Fig. 2 ▸. The remaining Zn1O4 tetra­hedra are linked to irregular PO4 groups via common corners, forming tapes parallel to the c axis, which are linked together by Ca2+ cations in sheets perpendicular to the b axis (see Fig. 3 ▸). The obtained three-dimensional framework shows one type of channel running along the [001] direction in which the Ca2+ cations are located, each being coordinated by seven oxygen atoms (Fig. 4 ▸).


Synthesis and crystal structure of calcium dizinc iron(III) tris ­ (orthophosphate), CaZn 2 Fe(PO 4 ) 3
The principal building units in the structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) x, −y + , z − ; (ii) x, −y + , z + ; (iii) x + 1, y, z; (iv) −x + 1, −y + 1, −z + 1; (v) −x + 2, −y + 1, −z + 1; (vi) −x + 1, −y + 1, −z + 2; (vii) x, y, z + 1; (viii) x − 1, y, z; (ix) x − 1, −y + , z + .]
© Copyright Policy - open-access
Related In: Results  -  Collection

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Show All Figures
getmorefigures.php?uid=PMC5120702&req=5

fig1: The principal building units in the structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level. [Symmetry codes: (i) x, −y + , z − ; (ii) x, −y + , z + ; (iii) x + 1, y, z; (iv) −x + 1, −y + 1, −z + 1; (v) −x + 2, −y + 1, −z + 1; (vi) −x + 1, −y + 1, −z + 2; (vii) x, y, z + 1; (viii) x − 1, y, z; (ix) x − 1, −y + , z + .]
Mentions: All atoms in asymmetric unit of the title compound occupy general positions of the P21/c space group. The refinement of this model was very easy and lead to an ordered structure in which the zinc cations occupy two sites with different environments. The coordination numbers of all cations were confirmed by bond-valence-sum calculations (Brown & Altermatt, 1985 ▸). The obtained values for CaII+, ZnII+, FeIII+ and PV+ are as expected, viz. Ca1 (1.93), Zn1 (2.00), Zn2 (1.91), Fe1 (3.04), P1 (5.11), P2 (4.97) and P3 (4.94). The crystal structure is build up from PO4 and Zn1O4 tetra­hedra, distorted triangular-based bipyramidal Zn2O5 and FeO6 octa­hedra, as shown in Fig. 1 ▸. The FeO6 octa­hedra are slightly deformed with Fe—O distances varying from 1.8908 (8) to 2.1318 (8) Å and share a common edge with the highly distorted [(Zn2)2O8] dimer resulting from the edge-sharing of two triangular-based bipyramidal Zn2O5 units. Sequences of these polyhedra build chains inter­connected by PO4 tetra­hedra, forming a layer perpendicular to the b axis, as shown in Fig. 2 ▸. The remaining Zn1O4 tetra­hedra are linked to irregular PO4 groups via common corners, forming tapes parallel to the c axis, which are linked together by Ca2+ cations in sheets perpendicular to the b axis (see Fig. 3 ▸). The obtained three-dimensional framework shows one type of channel running along the [001] direction in which the Ca2+ cations are located, each being coordinated by seven oxygen atoms (Fig. 4 ▸).

View Article: PubMed Central - HTML - PubMed

ABSTRACT

Single crystals of the title compound, CaZn2Fe(PO4)3, were synthesized by conventional solid-state reaction. In the asymmetric unit, all atoms are located in fully occupied general positions of the P21/c space group. The zinc atoms are located on two crystallographically independent sites with tetra­hedral and distorted triangular-based bipyramidal geometries. Two edge-sharing triangular bipyramidal ZnO5 units form a dimer, which is linked to slightly deformed FeO6 octa­hedra via a common edge. The resulting chains are inter­connected through PO4 tetra­hedra to form a layer perpendicular to the b axis. Moreover, the remaining PO4 and ZnO4 tetra­hedra are linked together through common vertices to form tapes parallel to the c axis and surrounding a chain of Ca2+ cations to build a sheet, also perpendicular to the b axis. The stacking of the two layers along the b axis leads to the resulting three-dimensional framework, which defines channels in which the Ca2+ cations are located, each cation being coordinated by seven oxygen atoms.

No MeSH data available.