Simulation of powder diffraction patterns of mixed-layer compounds in the restacked binary nanosheet system Ti_0.91O₂–MnO₂

<jats:p>Two-component colloidal nanosheets in a Ti<jats:sub>0.91</jats:sub>O<jats:sub>2</jats:sub>–MnO<jats:sub>2</jats:sub>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<jats:sub>0.91</jats:sub>O<jats:sub>2</jats:sub>and MnO<jats:sub>2</jats:sub>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,<jats:italic>z</jats:italic>coordinates of all atoms were used. For<jats:italic>h</jats:italic><jats:sub>1</jats:sub><jats:italic>k</jats:italic><jats:sub>1</jats:sub>ζ calculation except 00ζ, atom coordinates of the K–Ti-oxide sheet were used on an orthorhombic cell (<jats:italic>a</jats:italic><jats:sub>1</jats:sub>= 2.96,<jats:italic>b</jats:italic><jats:sub>1</jats:sub>= 3.77,<jats:italic>c</jats:italic><jats:sub>1</jats:sub>= 9.32 Å), and for<jats:italic>h</jats:italic><jats:sub>2</jats:sub><jats:italic>k</jats:italic><jats:sub>2</jats:sub>ζ calculation except 00ζ, those of the K–Mn-oxide sheet were used on a trigonal cell (<jats:italic>a</jats:italic><jats:sub>2</jats:sub>=<jats:italic>b</jats:italic><jats:sub>2</jats:sub>= 2.84,<jats:italic>c</jats:italic><jats:sub>2</jats:sub>= 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<jats:sub>0.91</jats:sub>O<jats:sub>2</jats:sub>–MnO<jats:sub>2</jats:sub>flocculated with K ions was clarified.</jats:p>