Effect of bond valence sum on the structural modeling of lead borate glass
Source abstract
Abstract
The structural model of 66.7PbO-33.3B2O3 glass was constructed using a reverse Monte Carlo (RMC) method, in which bond valence sum (BVS) was added as a constraint condition to suppress formation of unrealistic local structures. Based on the crystal structures, the optimal BVS calculating conditions were determined. As a result, BVS distributions with small deviation were successfully achieved without lowering the reproducibility of other experimental constraints. The geometric asymmetry of PbOn polyhedra was evaluated from the eccentric distance between Pb and gravity center of oxygen atoms. The average eccentric distance was shorter than that in the lead borate crystals, indicating less asymmetry of PbOn units in the RMC glass model. The connectivity between BOn and PbOn units was investigated. It was consequently concluded that the glass had a different network structure from the crystal with the same composition, which might be due to the different chemical bonding character between the lead borate glasses and crystals.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Glass properties and applications · Crystal Structures and Properties · X-ray Diffraction in Crystallography
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (40)
Show source-provided references
1. Development of New Waste Forms to Immobilize Iodine-129 Released from a Spent Fuel Reprocessing Plant10.4028/www.scientific.net/AST.73.158 ↗
2. Network structure of RO•2B2O3 glasses
3. Raman study of lead borate glasses10.1016/0022-3093(90)90823-5 ↗
4. Structural Study of PbO–B2O3 Glasses by X-ray Diffraction and 11B MAS NMR Techniques
5. Coordination of Pb2+ in Oxide Glasses Determined by ESR and Properties of Binary Lead Glasses10.2109/jcersj1950.90.1045_544 ↗
6. Further Development of Iodine Immobilization Technique by Low Temperature Vitrification With BiPbO2I
7. Microscopic structural analysis of lead borate-based glass10.1016/j.pnucene.2016.05.008 ↗
8. Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures10.1080/08927028808080958 ↗
9. Brown · 2002
10. Recent Developments in the Methods and Applications of the Bond Valence Model10.1021/cr900053k ↗
11. Structural analyses and reverse Monte Carlo modeling of niobium oxide amorphous film prepared by sputtering method10.2109/jcersj2.17053 ↗
12. Howe · 1993
13. Bond-Valence Parameters Obtained from a Systematic Analysis of the Inorganic Crystal Structure Database10.1107/S0108768185002063 ↗
14. Are the compressive effects of encapsulation an artifact of the bond valence parameters?10.1524/zkri.216.5.245.20378 ↗
15. Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen
16. Crystal structure and polymorphism of PbAlBO410.1016/S1293-2558(03)00056-6 ↗
17. Special ∞1[OPb2] Chains and ∞1[O2Pb3] Ribbons Based on OPb4 Anion-Centered Tetrahedra in Pb2(O4Pb8)(BO3)3Br3 and Pb2(O8Pb12)(BO3)2Br610.1021/ic401655h ↗
18. Lead zinc borate, PbZn2(BO3)2
19. Structural insights for the design of new borate–phosphates: synthesis, crystal structure and optical properties of Pb4O(BO3)(PO4) and Bi4O3(BO3)(PO4)10.1039/C4DT01199F ↗
20. The Crystal-Structure of a Basic Lead Borate Sulfate, Pb6O2(BO3)2SO4
21. Hexalead chloride triorthoborate oxide, Pb4O[Pb2(BO3)3Cl]
22. Pb2B3O5.5(OH)2 and [Pb3(B3O7)](NO3): Facile Syntheses of New Lead(II) Borates by Simply Changing the pH Values of the Reaction Systems10.1021/ic401175r ↗
23. Structure and Magnetic Properties of Pb2Cu3B4O11: a New Copper Borate Featuring [Cu3O8]10− Units10.1021/ic0614824 ↗
24. Reinvestigation of the Pb2[B5O9]Br structure based on single-crystal data
25. The first lead fluorooxoborate PbB5O8F: achieving the coexistence of large birefringence and deep-ultraviolet cut-off edge10.1039/C8CC02694G ↗
26. Pb2B5O9I: An Iodide Borate with Strong Second Harmonic Generation10.1021/ja106066k ↗
27. Pb4Zn2B10O21: a congruently melting lead zinc borate with a novel [B10O24] anionic group and an interesting [Pb4O12]∞ chain10.1039/C3NJ00893B ↗
28. Synthesis, Crystal Structure, Crystal Chemistry, and Magnetic Properties of PbMBO4 (M = Cr, Mn, Fe): A New Structure Type Exhibiting One-Dimensional Magnetism10.1021/cm0217452 ↗
29. Structure and optical non-linearity of PbO.2B2O310.1107/S0108768195013310 ↗
30. The crystal structure of hexalead pentaborate, 6PbO.5B2O310.1107/S0567740873006412 ↗
31. Synthesis, Characterization, and Theoretical Studies of (Pb4O)Pb2B6O14: A New Lead(II) Borate with Isolated Oxygen-Centered Pb4O Tetrahedra and Large Second Harmonic Generation Response10.1021/acs.jpcc.6b03862 ↗
32. A new congruent-melting oxyborate, Pb4O(BO3)2 with optimally aligned BO3 triangles adopting layered-type arrangement10.1039/C1JM14590H ↗
33. Die Struktur des (PbO)3(B2O3)5(H2O)2, Fortschritte der Mineralogie
34. The Stereochemical Effect of 6s2 Lone-Pair Electrons: The Crystal Structure of a New Lead Bismuth Oxyphosphate Pb4BiO4PO410.1006/jssc.1998.7988 ↗
35. The structure of lead ‘orthosilicate’, 2PbO.SiO210.1107/S0567740881002902 ↗
36. Structure of dichromate-type lead pyrophosphate, Pb2P2O710.1016/0022-4596(86)90252-5 ↗
37. Local and long-range order in ferroelastic lead phosphate at high pressure10.1107/S0108768103026582 ↗
38. Structure of lead tetrapolyphosphate
39. Armel Le Bail, Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration10.1093/nar/gkr900 ↗
40. The Cambridge Structural Database: a quarter of a million crystal structures and rising10.1107/S0108768102003890 ↗