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Title: Oxygen trapped by rare earth tetrahedral clusters in Nd4FeOS6: Crystal structure, electronic structure, and magnetic properties

Single crystals of Nd4FeOS6 were grown from an Fe-S eutectic solution. Single crystal X-ray diffraction analysis revealed a Nd4MnOSe6-type structure (P63mc, a = 9.2693(1) Å, c = 6.6650(1) Å, V = 495.94(1) Å3, Z = 2), featuring parallel chains of face-sharing [FeS6x1/2]4- trigonal antiprisms and interlinked [Nd4OS3]4+ cubane-like clusters. Oxygen atoms were found to be trapped by Nd4 clusters in the [Nd4OS3]4+ chains. Structural differences among Nd4MnOSe6-type Nd4FeOS6 and the related La3CuSiS7- and Pr8CoGa3-type structures have been described. Magnetic susceptibility measurements on Nd4FeOS6 suggested the dominance of antiferromagnetic interactions at low temperature, but no magnetic ordering down to 2 K was observed. Spin-polarized electronic structure calculations revealed magnetic frustration with dominant antiferromagnetic interactions.
Authors:
 [1] ;  [2] ;  [3] ;  [2] ;  [2] ;  [2] ;  [2] ;  [4]
  1. Ames Lab., Ames, IA (United States). Div. of Materials Sciences and Engineering
  2. Ames Lab., Ames, IA (United States). Div. of Materials Sciences and Engineering; Iowa State Univ., Ames, IA (United States). Dept. of Physics and Astronomy
  3. Ames Lab., Ames, IA (United States). Dept. of Chemistry
  4. Ames Lab., Ames, IA (United States). Div. of Materials Sciences and Engineering and Dept. of Chemistry
Publication Date:
OSTI Identifier:
1221923
Report Number(s):
IS-J--8765
Journal ID: ISSN 0022-4596; PII: 3028
Grant/Contract Number:
AC02-07CH11358; DMR-12-09135
Type:
Accepted Manuscript
Journal Name:
Journal of Solid State Chemistry
Additional Journal Information:
Journal Volume: 229; Journal Issue: C; Journal ID: ISSN 0022-4596
Publisher:
Elsevier
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Advanced Manufacturing Office (EE-5A)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY