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Simulation of powder diffraction patterns of mixed‐layer compounds in the restacked binary nanosheet system Ti 0.91 O 2 –MnO 2
Author(s) -
Onoda Mitsuko,
Liu Zhaoping,
Takada Kazunori,
Sasaki Takayoshi
Publication year - 2009
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889808039435
Subject(s) - orthorhombic crystal system , oxide , materials science , crystallography , nanosheet , powder diffraction , stacking , ion , atom (system on chip) , analytical chemistry (journal) , chemistry , crystal structure , nanotechnology , metallurgy , organic chemistry , chromatography , computer science , embedded system
Two‐component colloidal nanosheets in a Ti 0.91 O 2 –MnO 2 system with different compositions were restacked by flocculation with K ions. X‐ray powder diffraction patterns of the products showed remarkably broad reflections. The structures suggested the presence of mixed layers of Ti 0.91 O 2 and MnO 2 connected by K ions. Powder pattern simulation was conducted using the matrix method, in an approach similar to that used for analyzing layered composite crystals with one‐directional disorder. The following were considered: (1) stacking disorder in layered K–Ti‐oxide, (2) stacking disorder in layered K–Mn‐oxide, and (3) sequence probabilities of K–Ti‐oxide and K–Mn‐oxide sheets. Taking into consideration chemical composition, three types of probability tables were unified into one large probability table. For 00ζ calculation, z coordinates of all atoms were used. For h 1 k 1 ζ calculation except 00ζ, atom coordinates of the K–Ti‐oxide sheet were used on an orthorhombic cell ( a 1 = 2.96, b 1 = 3.77, c 1 = 9.32 Å), and for h 2 k 2 ζ calculation except 00ζ, those of the K–Mn‐oxide sheet were used on a trigonal cell ( a 2 = b 2 = 2.84, c 2 = 7.10 Å). The agreement in pattern fitting between the experimental and calculated intensities was satisfactory in all composition ranges. From the results, the phase relationship of the misfit mixed‐layer material in the binary restacked nanosheet system of Ti 0.91 O 2 –MnO 2 flocculated with K ions was clarified.