Phase diagram and crystal structure of Ti-doped HoMnO3 by high-resolution synchrotron powder diffraction

Hiroki Ishibashi*, Fernando Cubillas, Kento Uchihashi, Hirofumi Tsukasaki, Shogo Kawaguchi, Toshiaki Ina, Francisco Brown, Noboru Kimizuka, Shigeo Mori, Yoshiki Kubota

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We investigated a phase diagram and a detailed crystal structure of Ti-doped HoMnO3 (HoMn1-xTixO3) by synchrotron powder diffraction data with high-angular resolution and high-counting statistics as well as high-spatial resolution. For x ​< ​0.15, it has a hexagonal structure with a space group P63cm. For x ​≥ ​0.15, a rhombohedral phase with its lattice constant c about three times larger than that of the hexagonal structure appears. Estimation of the oxidation states from XAFS spectra suggests that x/2 amount of excess oxygen per formula unit exists in crystal. Structural analysis of the rhombohedral phase, considering the excess oxygen, revealed that the crystal structure can be explained by a centrosymmetric space group R3¯c. Characteristic feature was observed for displacement of Ho atom, which is strongly correlated with occupancies of oxygen atoms in the (Mn/Ti)O layer.

Original languageEnglish
Article number123273
JournalJournal of Solid State Chemistry
Volume312
DOIs
StatePublished - Aug 2022
Externally publishedYes

Bibliographical note

Funding Information:
This study was funded by the Ministry of Education, Culture, Sports, Science and Technology of Japan through a Grant-in-Aid for Scientific Research (16K04866, 19H02799, 20K05092, 20H02575). Synchrotron radiation experiments were performed at SPring-8 with approval of the Japan Synchrotron Radiation Research Institute (JASRI) (Proposal No. 2018B0074, 2018B1538, 2019A0068, 2019B1504, 2021B1642).

Funding Information:
This study was funded by the Ministry of Education, Culture, Sports, Science and Technology of Japan through a Grant-in-Aid for Scientific Research ( 16K04866 , 19H02799 , 20K05092 , 20H02575 ). Synchrotron radiation experiments were performed at SPring-8 with approval of the Japan Synchrotron Radiation Research Institute (JASRI) (Proposal No. 2018B0074 , 2018B1538 , 2019A0068 , 2019B1504 , 2021B1642 ).

Publisher Copyright:
© 2022 Elsevier Inc.

Keywords

  • Crystal structure
  • Doping effect
  • Hexagonal manganite
  • Synchrotron powder diffraction

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