Subscriber access provided by WEBSTER UNIV
Article
Discovery of complex metal oxide materials by rapid phase identification and structure determination Jian Li, Cong Lin, Yuxin Min, Youyou Yuan, Guobao Li, Sihai Yang, Pascal Manuel, Jianhua Lin, and Junliang Sun J. Am. Chem. Soc., Just Accepted Manuscript • DOI: 10.1021/jacs.9b00093 • Publication Date (Web): 05 Mar 2019 Downloaded from http://pubs.acs.org on March 6, 2019
Just Accepted “Just Accepted” manuscripts have been peer-reviewed and accepted for publication. They are posted online prior to technical editing, formatting for publication and author proofing. The American Chemical Society provides “Just Accepted” as a service to the research community to expedite the dissemination of scientific material as soon as possible after acceptance. “Just Accepted” manuscripts appear in full in PDF format accompanied by an HTML abstract. “Just Accepted” manuscripts have been fully peer reviewed, but should not be considered the official version of record. They are citable by the Digital Object Identifier (DOI®). “Just Accepted” is an optional service offered to authors. Therefore, the “Just Accepted” Web site may not include all articles that will be published in the journal. After a manuscript is technically edited and formatted, it will be removed from the “Just Accepted” Web site and published as an ASAP article. Note that technical editing may introduce minor changes to the manuscript text and/or graphics which could affect content, and all legal disclaimers and ethical guidelines that apply to the journal pertain. ACS cannot be held responsible for errors or consequences arising from the use of information contained in these “Just Accepted” manuscripts.
is published by the American Chemical Society. 1155 Sixteenth Street N.W., Washington, DC 20036 Published by American Chemical Society. Copyright © American Chemical Society. However, no copyright claim is made to original U.S. Government works, or works produced by employees of any Commonwealth realm Crown government in the course of their duties.
Page 1 of 9 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60
Journal of the American Chemical Society
Discovery of complex metal oxide materials by rapid phase identification and structure determination Jian Li†,¶, Cong Lin§, Yuxin Min§, Youyou Yuan†, Guobao Li†, Sihai Yang※, Pascal Manuel‡, Jianhua Lin†, Junliang Sun*,†, ¶, † College of Chemistry and Molecular Engineering, Peking University, Beijing, 100871, P. R. China
¶ Department of Materials and Environmental Chemistry, Stockholm University, Stockholm 10691, Sweden § School of Advanced Materials, Peking University, Shenzhen Graduate School, Shenzhen, 518055, P. R. China ‡ ISIS Pulsed Neutron and Muon Facility, STFC Rutherford Appleton Laboratory, Chilton Oxfordshire OX11 0QX, UK ※ School of Chemistry, University of Manchester, Manchester, M13 9PL, UK
ABSTRACT: The discovery of new inorganic functional materials is of fundamental importance in synthetic and materials science. In the past, the discovering new materials relied on a slow and serendipitous trial-and-error process, especially in the well-studied oxide systems. Here, we presented a strategy to shorten the period of discovery of new complex metal oxide materials by rapid phase identification and structure determination with 3D electron diffraction (ED) techniques, which do not require pure samples or single crystal growth. With such strategy, three new complex metal oxide materials (BiTi0.855Fe1.145O4.93, BiTi4FeO11 and BiTi2FeO7) were discovered in the simple ternary Bi2O3-Fe2O3-TiO2 system. To our best knowledge, it is the first time to discover three new complex metal oxide materials with new structure types in a single study of ternary metal oxide system. The structures of new materials were refined by combining powder X-ray diffraction (PXRD) with powder neutron diffraction (PND). The most striking feature in this system is that BiTi0.855Fe1.145O4.93 presents edge-shared five-coordinated iron/titanium polyhedra. In addition, another new phase BiTi4GaO11, which is isostructural with BiTi4FeO11, can be obtained when replacing Fe in BiTi4FeO11 with Ga. The band structure investigation of BiTi0.855Fe1.145O4.93, BiTi4FeO11, BiTi2FeO7 and BiTi4GaO11 shown that they were semiconductors with band gaps of 1.65, 2.0, 1.9 and 2.8 eV, respectively. Although this study focused on rapid developing of new inorganic functional materials, this method for developing new materials is available to all fields in chemistry and material chemistry where the limiting factors are impurity, submicrometer-sized crystals, etc.
functionalities are the intriguing fields for chemists or materials scientists.
INTRODUCTION Metal oxides constituted an enormous group of solids exhibiting a wide variety of atom structures and electronic structures, which make them process abundant properties and variety of applications. For example, many fluoritestructured oxides (doped ZrO2, doped CeO2), pervoskitestructured oxides ((Sr, Mg)-doped LaGaO3) are used as oxide electrolyte materials [1-2]. A number of layeredstructured ternary oxides, LixMyM’1-yO2 (M, M’=V, Cr, Mn, Co and Ni, 0
