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Crystal structure of alluaudite-type NaMg3(HPO4)2(PO4).

ABSTRACT: The title compound, sodium trimagnesium bis-(hydrogen phosphate) phosphate, was obtained under hydro-thermal conditions. In the crystal, two types of [MgO6] octa-hedra, one with point group symmetry 2, share edges to build chains extending parallel to [10-1]. These chains are linked together by two kinds of phosphate tetra-hedra, HPO4 and PO4, the latter with point group symmetry 2. The three-dimensional framework delimits two different types of channels extending along [001]. One channel hosts the Na(+) cations (site symmetry 2) surrounded by eight O atoms, with Na-O bond lengths varying between 2.2974 (13) and 2.922 (2) Å. The OH group of the HPO4 tetra-hedron points into the other type of channel and exhibits a strong hydrogen bond to an O atom of the PO4 tetra-hedron on the opposite side.

SUBMITTER: Ould Saleck A

PROVIDER: S-EPMC4518993 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Synthesis, crystal structure and charge-distribution validation of a new alluaudite-type phosphate, Na2.22Mn0.87In1.68(PO4)3.

Project description:Na2.22Mn0.87In1.68(PO4)3, sodium manganese indium tris-(phosphate) (2.22/0.87/1.68), was obtained in the form of single crystals by a flux method and was structurally characterized by single-crystal X-ray diffraction. The compound belongs to the alluaudite structure type (space group C2/c) with general formula X(2)X(1)M(1)M(2)2(PO4)3. The X(2) and X(1) sites are partially occupied by sodium [occupancy 0.7676?(17) and 1/2] while the M(1) and M(2) sites are fully occupied within a mixed distribution of sodium/manganese(II) and manganese(II)/indium, respectively. The three-dimensional anionic framework is built up on the basis of M(2)2O10 dimers that share opposite edges with M(1)O6 octa-hedra, thus forming infinite chains extending parallel to [10]. The linkage between these chains is ensured by PO4 tetra-hedra through common vertices. The three-dimensional network thus constructed delimits two types of hexa-gonal channels, resulting from the catenation of M(2)2O10 dimers, M(1)O6 octa-hedra and PO4 tetra-hedra through edge- and corner-sharing. The channels are occupied by Na+ cations with coordination numbers of seven and eight.

| S-EPMC7405582 | biostudies-literature

Synthesis, crystal structure determination of a novel phosphate Ag1.64Zn1.64Fe1.36(PO4)3 with an alluaudite-like structure.

Project description:Single crystals of Ag1.64Zn1.64Fe1.36(PO4)3 [silver zinc iron phosphate (1.64/1.64/1.36/3)] have been synthesized by a conventional solid-state reaction and structurally characterized by single-crystal X-ray diffraction. The title compound crystallizes with an alluaudite-like structure. All atoms of the structure are in general positions except for four, which reside on special positions of the space group, C2/c. The Ag+ cations reside at full occupancy on inversion centre sites and at partial occupancy (64%) on a twofold rotation axis. In this structure, the unique Fe3+ ion with one of the two Zn2+ cations are substitutionally disordered on the same general position (Wyckoff site 8f), with a respective ratio of 0.68/0.32 (occupancies were fixed so as to ensure electrical neutrality for the whole structure). The remaining O and P atoms are located in general positions. The three-dimensional framework of this structure consists of kinked chains of edge-sharing octa-hedra stacked parallel to [10]. These chains are built up by a succession of [MO6] (M = Zn/Fe or Zn) units. Adjacent chains are connected by the PO4 anions, forming sheets oriented perpendicular to [010]. These inter-connected sheets generate two types of channels parallel to the c axis, in which the Ag+ cations are located. The validity and adequacy of the proposed structural model of Ag1.64Zn1.64Fe1.36(PO4)3 was established by means of bond-valence-sum (BVS) and charge-distribution (CHARDI) analysis tools.

| S-EPMC7472751 | biostudies-literature

Crystal structure of alluaudite-type Na4Co(MoO4)3.

Project description:The title compound, tetra-sodium cobalt(II) tris-[molyb-date(IV)], was prepared by solid-state reactions. The structure is isotypic with Na3In2(AsO4)3 and Na3In2(PO4)3. The main structural feature is the presence of infinite chains of edge-sharing X 2O10 (X = Co/Na) dimers, which are linked by MoO4 tetra-hedra, forming a three-dimensional framework enclosing two types of hexa-gonal tunnels in which Na(+) cations reside. In this alluaudite structure, Co and Na atoms are located at the same general site with occupancies of 0.503?(5) and 0.497?(6), respectively. The other three Na and one of the two Mo atoms lie on special positions (site symmetries 2, -1, 2 and 2, respectively). The structure is compared with similar structures and other members of alluaudite family.

| S-EPMC4186203 | biostudies-literature

Crystal structure of a sodium, zinc and iron(III)-based non-stoichiometric phosphate with an alluaudite-like structure: Na1.67Zn1.67Fe1.33(PO4)3.

Project description:The new title compound, disodium dizinc iron(III) tris-(phosphate), Na1.67Zn1.67Fe1.33(PO4)3, which belongs to the alluaudite family, has been synthesized by solid-state reactions. In this structure, all atoms are in general positions except for four, which are located on special positions of the C2/c space group. This structure is characterized by cation substitutional disorder at two sites, one situated on the special position 4e (2) and the other on the general position 8f. The 4e site is partially occupied by Na(+) [0.332?(3)], whereas the 8f site is entirely filled by a mixture of Fe and Zn. The full-occupancy sodium and zinc atoms are located at the Wyckoff positions on the inversion center 4a (-1) and on the twofold rotation axis 4e, respectively. Refinement of the occupancy ratios, bond-valence analysis and the electrical neutrality requirement of the structure lead to the given composition for the title compound. The three-dimensional framework of this structure consists of kinked chains of edge-sharing octa-hedra stacked parallel to [10-1]. The chains are formed by a succession of trimers based on [ZnO6] octa-hedra and the mixed-cation Fe(III)/Zn(II) [(Fe/Zn)O6] octa-hedra [Fe(III):Zn(III) ratio 0.668?(3)/0.332?(3)]. Continuous chains are held together by PO4 phosphate groups, forming polyhedral sheets perpendicular to [010]. The stacked sheets delimit two types of tunnels parallel to the c axis in which the sodium cations are located. Each Na(+) cation is coordinated by eight O atoms. The disorder of Na in the tunnel might presage ionic mobility for this material.

| S-EPMC4459337 | biostudies-other

Crystal structure of disilver(I) dizinc(II) iron(III) tris-(orthovanadate) with an alluaudite-type structure.

Project description:The title compound, Ag2Zn2Fe(VO4)3, has been synthesized by solid-state reactions and belongs to the alluaudite structure family. In the crystal structure, four sites are positioned at special positions. One silver site is located on an inversion centre (Wyckoff position 4b), and an additional silver site, as well as one zinc and one vanadium site, on twofold rotation axes (4e). One site on a general position is statistically occupied by FeIII and ZnII cations that are octa-hedrally surrounded by O atoms. The three-dimensional framework structure of the title vanadate results from [(Zn,Fe)2O10] units of edge-sharing [(Zn,Fe)O6] octa-hedra that alternate with [ZnO6] octa-hedra so as to form infinite chains parallel to [10]. These chains are linked through VO4 tetra-hedra by sharing vertices, giving rise to layers extending parallel to (010). Such layers are shared by common vanadate tetra-hedra. The resulting three-dimensional framework delimits two types of channels parallel to [001] in which the silver sites are located with four- and sixfold coordination by oxygen.

| S-EPMC6072985 | biostudies-literature

RbZnFe(PO4)2: synthesis and crystal structure.

Project description:A new iron phosphate, rubidium zinc iron(III) phosphate, RbZnFe(PO4)2, has been synthesized as single crystals by the flux method. This compound is isostructural to the previously reported KCoAl(PO4)2 [Chen et al. (1997 ?). Acta Cryst. C53,1754-1756]. Its structure consists of a three-dimensional framework built up from corner-sharing PO4 and (Zn,Fe)O4 tetra-hedra. This mode of linkage forms channels parallel to the [100], [010] and [001] directions in which the Rb(+) ions are located.

| S-EPMC4971844 | biostudies-literature

Synthesis and crystal structure of NaCuIn(PO4)2.

Project description:Single crystals of sodium copper(II) indium bis-[phosphate(V)], NaCuIn(PO4)2, were grown from the melt under atmospheric conditions. The title phosphate crystallizes in the space group P21/n and is isotypic with KCuFe(PO4)2. In the crystal, two [CuO5] trigonal bipyramids share an edge to form a dimer [Cu2O8] that is connected to two PO4 tetra-hedra. The obtained [Cu2P2O12] units are inter-connected through vertices to form sheets that are sandwiched between undulating layers resulting from the junction of PO4 tetra-hedra and [InO6] octa-hedra. The two types of layers are alternately stacked along [101] and are joined into a three-dimensional framework through vertex- and edge-sharing, leaving channels parallel to the stacking direction. The channels host the sodium cations that are surrounded by four oxygen atoms in form of a distorted disphenoid.

| S-EPMC7057361 | biostudies-literature

Crystal structure of langbeinite-related Rb0.743K0.845Co0.293Ti1.707(PO4)3.

Project description:Potassium rubidium cobalt(II)/titanium(IV) tris-(orthophosphate), Rb0.743K0.845Co0.293Ti1.707(PO4)3, has been obtained using a high-temperature crystallization method. The obtained compound has a langbeinite-type structure. The three-dimensional framework is built up from mixed-occupied (Co/Ti(IV))O6 octa-hedra (point group symmetry .3.) and PO4 tetra-hedra. The K(+) and Rb(+) cations are statistically distributed over two distinct sites (both with site symmetry .3.) in the large cavities of the framework. They are surrounded by 12 O atoms.

| S-EPMC4350725 | biostudies-literature

Structure cristalline de type alluaudite KNa5Mn3(MoO4)6.

Project description:The new phase potassium penta-sodium trimanganese hexa-kis(molybdate), KNa5Mn3Mo6O24, has been synthesized using solid-state methods. The structure is composed of M 2O10 (M = Mn, Na) dimers and MoO4 tetra-hedra (point group symmetry 2) sharing corners and forming layers parallel to (100), which are linked via common corners of another type of MO4 tetra-hedra, forming a three-dimensional structure with two types of large channels along [001] in which two types of Na(+) cations (one with site symmetry 2, one with -1) and K(+) cations (site symmetry 2, half-occupation) are located. Mn(2+) and the third type of Na(+) cations are located at the same site M with occupancies of 0.75 and 0.25, respectively. A comparative structural description is provided between the structure of the title compound and those of the related phases Cu1.35Fe3(PO4)3 and NaAgFeMn2(PO4)3.

| S-EPMC4331917 | biostudies-literature

Crystal structure of silver strontium copper orthophosphate, AgSr4Cu4.5(PO4)6.

Project description:Crystals of the new compound, AgSr4Cu4.5(PO4)6, were grown successfully by the hydrothermal process. The asymmetric unit of the crystal structure of the title compound contains 40 independent atoms (4 Sr, 4.5 Cu, 1 Ag, 6 P and 24 O), which are all in general positions except for one Cu atom, which is located on an inversion centre. The Cu atoms are arranged in CuOn (n = 4 or 5) polyhedra, linked through common oxygen corners to build a rigid three-dimensional motif. The connection of these copper units is assured by PO4 tetrahedra. This arrangement allows the construction of layers extending parallel to the (100) plane and hosts suitable cavities in which Ag+ and Sr2+ cations are located. The crystal-structure cohesion is ensured by ionic bonds between the silver and strontium cations and the oxygen anions belonging to two adjacent sheets. Charge-distribution analysis and bond-valence-sum calculations were used to validate the structural model.

| S-EPMC7001842 | biostudies-literature

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