Crystal chemistry of silver borates with salt-inclusion structures

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A review of structural studies of silver borates with salt-inclusion structures is presented. Data on the first halogen-containing silver borates are provided, along with the structural and physicochemical characterization of the Ag4B4O7X2 (X = Br, I), Ag3B6O10X (X = Br, I, NO3), Ag4B7O12X (X = Cl, Br, I) families, as well as Ag4(B3O6)(NO3) and Ag3B4O6(OH)2(NO3). The crystal structures of these compounds are framework-type, layered, or composed of isolated boron-oxygen groups. In almost all cases, silver atoms exhibit pronounced anharmonicity in thermal displacements, which was investigated using X-ray structural analysis, including extensive temperature-dependent studies. The reasons for the low stability of chlorine-containing silver borates are discussed, along with the relationship between the anharmonicity of thermal displacements and other properties, such as the high ionic conductivity of Ag3B6O10I.

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S. Volkov

Xinjiang Technical Institute of Physics and Chemistry; Kola Science Centre RAS

编辑信件的主要联系方式.
Email: s.n.volkov@inbox.ru
中国, CAS, Urumqi; Apatity

D. Charkin

Lomonosov Moscow State University; Kola Science Centre RAS

Email: s.n.volkov@inbox.ru
俄罗斯联邦, Moscow; Apatity

S. Aksenov

Kola Science Centre RAS

Email: s.n.volkov@inbox.ru
俄罗斯联邦, Apatity

A. Banaru

Lomonosov Moscow State University; Kola Science Centre RAS

Email: s.n.volkov@inbox.ru
俄罗斯联邦, Moscow; Apatity

Yu. Kopylova

St. Petersburg State University; Kola Science Centre RAS

Email: s.n.volkov@inbox.ru

Institute of Earth Sciences

俄罗斯联邦, St. Petersburg; Apatity

R. Bubnova

National Research Centre “Kurchatov Institute” – Petersburg Nuclear Physics Institute (PNPI)

Email: s.n.volkov@inbox.ru

Grebenshchikov Institute of Silicate Chemistry

俄罗斯联邦, St. Petersburg

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2. Fig. 1. Crystal structure of Ag4B4O7I2 [37] along the [010] direction in comparison with the thermal expansion tensor at 200°C (a); fragment of the boron-oxygen framework in projection onto the ab plane (b); “kernite” chain of pentaborate groups linked to each other (c); thermal displacements of silver atoms in the anharmonic approximation (d).

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3. Fig. 2. Ionic (Ag2I)+ (a) and covalent boron-oxygen (b) sublattices in the structure of Ag4B4O7I2 [37].

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4. Fig. 3. Projections of the crystal structures of Ag4B7O12X, X = Cl (a), Br (b), I (c), along the b-axis and the corresponding thermal expansion tensors [38]. The corresponding silver halide sublattices are shown on the right; short Ag∙∙∙Ag bonds of 2.5–2.6 Å are shown as dashed lines.

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5. Fig. 4. Fragment of the structures of Ag4B7O12X, X = Cl (a), I (b), demonstrating the anharmonicity of thermal displacements for XAg5 polyhedra [38].

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6. Fig. 5. Crystal structure of Ag3B6O10Br (a), Ag3B6O10I (b) and Ag3B6O10(NO3) (c) [11, 12].

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7. Fig. 6. Partially disordered boron-oxygen framework in the crystal structure of Ag3B6O10Br [12].

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8. Fig. 7. Schematic diagram of structural relationships between centrosymmetric and non-centrosymmetric members of the M3B6O10X family [11, 12].

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9. Fig. 8. Boron-oxygen layer in the structures of Ag8B8O15Cl2, Ag8B8O15(OH)Br (a) and boron-oxygen groups [B16O34] that form these layers (b); kernite chains 5B:2Δ3□:(⟨Δ2□⟩−⟨Δ2□⟩−)∞ that form the crystal structure of chain Ag11B8O16I3 (c) [43].

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10. Fig. 9. Crystal structure of Ag4(B3O6)(NO3) (a), NO3 group (b), B9O18 cluster (c), isosurfaces of anharmonic probability density for Ag3 and Ag4 atoms (d) [41].

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11. Fig. 10. Comparison of structure-forming chains (a, c, d) and crystal structures (b, d, e) of Ag3B4O6(OH)2(NO3) (a, b), Tl2B4O6(OH)2·2H2O (c, d) and kernite Na2B4O6(OH)2·3H2O (d, f) [40].

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12. Fig. 11. Thermal vibrations in the anharmonic approximation for the I(1)Ag4 (a) and I(2)Ag5 (b) polyhedra at 127°C [38]. The shortest I–Ag bonds and their thermal expansion coefficients (10–6 °C–1) are shown.

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13. Fig. 12. Distribution of the difference electron density in the vicinity of the Ag2 atom in the structure of Ag4B7O12Br when refining this atom in the anisotropic approximation of thermal displacements [39].

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14. Fig. 13. Anharmonicity of thermal displacements of atoms in the Ag2 position in the structures Ag4B7O12X, X = (a) Cl, (b) Br, (c) I [38]. The asymmetry vector ν and its length are shown at the top; the corresponding 2D map is shown at the bottom. The crosses indicate the position of the distribution maximum, the position of the atoms, and δ is the distance between them.

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15. Fig. 14. Temperature dependence of specific electrical conductivity of Ag3B6O10I [11].

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16. Fig. 15. Crystal structures of δ-Ag3B6O10I (a) and α-Ag3B6O10I (b): iodine atoms (circles), triangles [BO3] and tetrahedra [BO4]. For silver atoms, the probability density function is presented, which shows their migration paths [11].

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17. Fig. 16. Anharmonic probability density function of silver and iodine atoms in the crystal structure of Ag3B6O10I at 400°C [11].

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18. Fig. 17. Dependence of volumetric thermal expansion, the degree of its anisotropy, melting temperature and configurational entropy on the ionic radius of the halogen ion (X) in structures of the Ag4B7O12X family, X = Cl, Br, I [38].

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19. Fig. 18. XAgn polyhedra (n = 5–6) in the structures of the Ag4B7O12X family [38]. The size of the atoms corresponds to the ratio between their ionic radii. Partially shaded silver atoms show the occupancy of their positions.

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