Bell, Thomas, Celania, Chris R., Smetana, Volodymyr ORCID: 0000-0003-0763-1457, Mudring, Anja-Verena and Meyer, Gerd (2018). Tb3Pd2, Er3Pd2 and Er6Co5-x: structural variations and bonding in rare-earth-richer binary intermetallics. Acta Crystallogr. Sect. C-Struct. Chem., 74. S. 991 - 1010. CHESTER: INT UNION CRYSTALLOGRAPHY. ISSN 2053-2296

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Abstract

The three binary Tb/Er-rich transition metal compounds Tb3Pd2 (triterbium dipalladium), Er3Pd2 (trierbium dipalladium) and Er6Co5-x (hexaerbium pentacobalt) crystallize in the space groups Pbam (Pearson symbol oP20), P4/mbm (tP10) and P6(3)/m (hP22), respectively. Single crystals of Tb3Pd2 and Er6Co5-x suitable for X-ray structure analysis were obtained using rare-earth halides as a flux. Tb3Pd2 adopts its own structure type, which can be described as a superstructural derivative of the U3Si2 type, which is the type adopted by Er3Pd2. Compound Er6Co5-x belongs to the Ce6Co2-xSi3 family. All three compounds feature fused tricapped {TR6} (R = rare-earth metal and T = transition metal) trigonal prismatic heterometallic clusters. R3Pd2 is reported to crystallize in the U3Si2 type; however, our more detailed structure analysis reveals that deviations occur with heavier R elements. Similarly, Er6Co5-x was assumed to be stoichiometric Er4Co3 = Er6Co4.5. Our studies reveal that it has a single defective transition-metal site leading to the composition Er6Co4.72(2). LMTO (linear muffin-tin orbital)-based electronic structure calculations suggest the strong domination of heteroatomic bonding in all three structures.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Bell, ThomasUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Celania, Chris R.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Smetana, VolodymyrUNSPECIFIEDorcid.org/0000-0003-0763-1457UNSPECIFIED
Mudring, Anja-VerenaUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Meyer, GerdUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-174776
DOI: 10.1107/S2053229618010549
Journal or Publication Title: Acta Crystallogr. Sect. C-Struct. Chem.
Volume: 74
Page Range: S. 991 - 1010
Date: 2018
Publisher: INT UNION CRYSTALLOGRAPHY
Place of Publication: CHESTER
ISSN: 2053-2296
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; CRYSTAL-STRUCTURE; COBALT COMPOUNDS; MAGNETIC-PROPERTIES; COMPOUNDS R; BASIS-SET; ALLOYS; TB; HOMultiple languages
Chemistry, Multidisciplinary; CrystallographyMultiple languages
Refereed: Yes
URI: http://kups.ub.uni-koeln.de/id/eprint/17477

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