X-ray absorption investigation of the site occupancies of the copper element in nominal Cu3Zn(OH)6FBr

doi:10.1088/1674-1056/abe0c8

Abstract With Zn substitution to the three-dimensional antiferromagnetically ordered barlowite Cu₄(OH)₆FBr, Cu₃Zn(OH)₆FBr shows no magnetic phase transition down to 50 mK, and the system is suggested to be a two-dimensional kagomé quantum spin liquid [Chin. Phys. Lett. 34 077502 (2017)]. A key issue to identify such phase diagram is the exact chemical formula of the substituted compound. With Cu L-edge x-ray absorption spectrum (XAS) combined with the MultiX XAS calculations, we evaluate the Cu concentration in a nominal Cu₃Zn(OH)₆FBr sample. Our results show that although the Cu concentration is 2.80, close to the expected value, there is 34% residual Cu occupation in intersite layers between kagomé layers. Thus the Zn substitution of the intersite layers is not complete, and likely it intrudes the kagomé layers.

Keywords: x-ray absorption spectrum barlowite spin liquid candidate chemical occupations

Received: 30 December 2020
Revised: 22 January 2021
Accepted manuscript online: 28 January 2021

PACS:	61.05.cj	(X-ray absorption spectroscopy: EXAFS, NEXAFS, XANES, etc.)
	75.10.Kt	(Quantum spin liquids, valence bond phases and related phenomena)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	61.50.Nw	(Crystal stoichiometry)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11934017 and 11774399), the Key Research and Development Program of China (Grant No. 2016YFA0401000), the Chinese Academy of Sciences (Grant No. 112111KYSB20170059), and the K. C. Wong Education Foundation (Grant No. GJTD-2018-01).

Corresponding Authors: ^†Corresponding author. E-mail: liuxr@shanghaitech.edu.cn

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Ruitang Wang(王瑞塘), Xiaoting Li(李效亭), Xin Han(韩鑫), Jiaqi Lin(林佳琪), Yong Wang(王勇), Tian Qian(钱天), Hong Ding(丁洪), Youguo Shi(石友国), and Xuerong Liu(柳学榕) X-ray absorption investigation of the site occupancies of the copper element in nominal Cu₃Zn(OH)₆FBr 2021 Chin. Phys. B 30 046102

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X-ray absorption investigation of the site occupancies of the copper element in nominal Cu3Zn(OH)6FBr

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X-ray absorption investigation of the site occupancies of the copper element in nominal Cu₃Zn(OH)₆FBr