# Fileset
[Supporting Information.pdf](https://mdr.nims.go.jp/filesets/faeeaf83-0361-49c5-b049-ef7523540b09/download)
## Creator
[Xiao Wang](https://orcid.org/0000-0001-8139-4192), [Jie Zhang](https://orcid.org/0009-0006-9055-2969), [Zhao Pan](https://orcid.org/0000-0002-8693-2508), [Dabiao Lu](https://orcid.org/0009-0006-5489-2835), Maocai Pi, [Xubin Ye](https://orcid.org/0000-0002-5739-8318), Cheng Dong, [Jie Chen](https://orcid.org/0000-0001-9609-669X), Kai Chen, Florin Radu, Sonia Francoual, [Stefano Agrestini](https://orcid.org/0000-0002-3625-880X), [Zhiwei Hu](https://orcid.org/0000-0003-0324-2227), Chun-Fu Chang, Arata Tanaka, [Kazunari Yamaura](https://orcid.org/0000-0003-0390-8244), Yao Shen, [Youwen Long](https://orcid.org/0000-0002-8587-7818)
## Rights
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © 2024 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpcc.4c04491[In Copyright](http://rightsstatements.org/vocab/InC/1.0/)
## Other metadata
[X-ray Absorption Spectroscopic Study of the Transition-Metal-Only Double Perovskite Oxide Mn2CoReO6](https://mdr.nims.go.jp/datasets/de85bd79-4b02-4d02-8a7f-5c7a02baae7d)
## Fulltext
S1 Supporting Information X-Ray Absorption Spectroscopic Study of the Transition-Metal-Only Double Perovskite Oxide Mn2CoReO6 Xiao Wang,1,* Jie Zhang,1,2 Zhao Pan,1 Dabiao Lu,1,2 Maocai Pi,1,2 Xubin Ye,1 Cheng Dong,1 Jie Chen,3 Kai Chen,4 Florin Radu,5 Sonia Francoual,6 Stefano Agrestini,7 Zhiwei Hu,8 Chun-Fu Chang,8 Arata Tanaka,9 Kazunari Yamaura,10,11 Yao Shen,1,2,** and Youwen Long1,2,12,*** 1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China 2School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100049, China 3Laboratory for Materials and Structures, Institute of Innovative Research, Tokyo Institute of Technology, Yokohama, Kanagawa 226–8503, Japan 4National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230026, China 5Helmholtz-Zentrum Berlin fur Materialien und Energie, Albert-Einstein-Str.15, 12489 Berlin, Germany 6Deutsches Elektronen-Synchrotron (DESY), Notkestraße 85, 22607 Hamburg, Germany 7Diamond Light Source, Didcot, United Kingdom 8Max Planck Institute for Chemical Physics of Solids, Nöthnitzer Straße 40, 01187 Dresden, Germany 9Quantum Matter Program, Graduate School of Advanced Science and Engineering, Hiroshima University, Higashi-hiroshima 739-8530, Japan. 10Research Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science, Namiki 1-1, Tsukuba, Ibaraki, 305-0044, Japan 11Graduate School of Chemical Sciences and Engineering, Hokkaido University, North 10 West 8, Kita-ku, Sapporo, Hokkaido, 060-0810, Japan 12Songshan Lake Materials Laboratory, Dongguan, Guangdong 523808, China *wangxiao@iphy.ac.cn **yshen@iphy.ac.cn ***ywlong@iphy.ac.cn S2 Table S1. Rietveld refinement results of MCRO. Space group is P21/n (No. 14) with lattice parameters a = 5.23506(1) Å, b = 5.35179(1) Å, c = 7.63109(2) Å, and β = 89.966(0)°. Rwp = 8.21%, Rp = 4.91%, and χ2 = 18.15. Atom x y z Site occupancy Uiso × 100 (Å2) Mn (4e) 0.4970(2) 0.5495(2) 0.7448(2) 1 0.84(3) Co (2c) 0 0.5 0 0.978(2) 0.04(7) Re (2d) 0.5 0 0 0.978(2) 0.16(1) Co (2d) (anti-site) 0.5 0 0 0.022(2) 0.04(7) Re (2c) (anti-site) 0 0.5 0 0.022(2) 0.16(1) O(1) (4e) 0.3429(14) 0.2971(14) 0.9354(11) 1 0.99(2) O(2) (4e) 0.3147(13) 0.3238(14) 0.5617(10) 1 0.17(2) O(3) (4e) 0.8769(12) 0.4304(12) 0.7356(10) 1 0.20(2) Table S2. Bond lengths of MCRO from the refinement. The BVS values (Vi) were calculated using the formula Vi = ∑ 𝑆𝑆𝑖𝑖𝑖𝑖𝑗𝑗 , and Sij = exp[(r0 − rij)/0.37] with r0 = 1.790 Å and 1.692 Å for Mn and Co, respectively. Mn-O(1) (Å) 2.142(8), 2.611(7), 2.708(8) Mn-O(2) (Å) 2.080(8), 2.627(8), 2.644(7) Mn-O(3) (Å) 2.090(6). 2.148(7) BVS (Mn) 2.06 Co-O(1) (Å) (×2) 2.155(8) Co-O(2) (Å) (×2) 2.041(7) Co-O(3) (Å) (×2) 2.151(7) BVS (Co) 1.93 Re-O(1) (Å) (×2) 1.857(8) Re -O(2) (Å) (×2) 1.956(7) Re -O(3) (Å) (×2) 1.946(7) Table S3. Bond angles of MCRO from the refinement. ∠Mn-O1-Co (°) 98.68(31) ∠Mn-O2-Co (°) 115.48(34) ∠Mn-O3-Co (°) 90.39(26) ∠Mn-O1-Re (°) 123.6(4) ∠Mn-O2-Re (°) 105.57(33) ∠Mn-O3-Re (°) 106.71(31) ∠Co-O1-Re (°) 137.7(4) ∠Co-O2-Re (°) 138.9(4) ∠Co-O3-Re (°) 137.25(33)