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Structure and Chemical Bonding of the Li-Doped Polar Intermetallic RE?In1-xLixGe? (RE = La, Nd, Sm, Gd; x = 0.13, 0.28, 0.43, 0.53) System.

ABSTRACT: Four polar intermetallic compounds belonging to the RE?In1-xLixGe? (RE = La, Nd, Sm, Gd; x = 0.13(1), 0.28(1), 0.43(1), 0.53(1)) system have been synthesized by the traditional solid-state reaction method, and their crystal structures have been characterized by single-crystal X-ray diffraction (SXRD) analyses. The isotypic crystal structures of four title compounds adopt the Mo?FeB?-type structure having the tetragonal space group P4/mbm (Z = 2, Pearson code tP40) with three crystallographically independent atomic sites and can be simply described as a pile of the identical 2-dimensioanl (2D) RE?In1-xLixGe? slabs stacked along the c-axis direction. The substituting Li atom shows a particular site preference for replacing In at the Wyckoff 2a site rather than Ge at the Wyckoff 4g in this crystal structure. As the size of a used rare-earth metal decreases from La3+ to Gd3+ throughout the title system, the Ge-Ge and Ge-In/Li bond distances, both of which consist of the 2D anionic Ge?(In/Li) layer, gradually decrease resulting in the reduction of a unit cell volume. A series of theoretical investigations has been performed using a hypothetical structure model Gd?In0.5Li0.5Ge? by tight-binding linear muffin-tin orbital (TB-LMTO) method. The resultant densities of states (DOS) value at the Fermi level (EF) suggests a metallic conductivity for this particular composition, and this calculation result is in a good agreement with the formal charge distribution assigning two extra valence electrons for a metal-metal bond in the conduction band. The thorough analyses of six crystal orbital Hamilton population (COHP) curves representing various interatomic interactions and an electron localization function (ELF) diagram indicating the locations of paired-electron densities are also provided in this article.

SUBMITTER: Lee J

PROVIDER: S-EPMC5951341 | biostudies-literature | 2018 Mar

REPOSITORIES: biostudies-literature

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Structure and Chemical Bonding of the Li-Doped Polar Intermetallic RE₂In1-xLixGe₂ (RE = La, Nd, Sm, Gd; x = 0.13, 0.28, 0.43, 0.53) System.

Lee Junsu J Jeon Jieun J You Tae-Soo TS

Materials (Basel, Switzerland) 20180326 4

Four polar intermetallic compounds belonging to the RE₂In1-xLixGe₂ (RE = La, Nd, Sm, Gd; x = 0.13(1), 0.28(1), 0.43(1), 0.53(1)) system have been synthesized by the traditional solid-state reaction method, and their crystal structures have been characterized by single-crystal X-ray diffraction (SXRD) analyses. The isotypic crystal structures of four title compounds adopt the Mo₂FeB₂-type structure having the tetragonal space group P4/mb ...[more]

PMID: 29587430

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Project description:Biomedical implants and devices for tissue engineering in clinics, mainly made of polymers and stiff metallic materials, require possibly secondary surgery or life-long medicine. Biodegradable metals for biomedical implants and devices exhibit huge potential to improve the prognosis of patients. In this work, we developed a new type of biodegradable binary zinc (Zn) alloys with 16 rare earth elements (REEs) including Sc, Y, La to Nd, and Sm to Lu, respectively. The effects of REEs on the alloy microstructure, mechanical properties, corrosion behavior and in vitro and in vivo biocompatibility of Zn were systematically investigated using pure Zn as control. All Zn-RE alloys generally exhibited improved mechanical properties, and biocompatibilities compared to pure Zn, especially the tensile strength and ductility of Zn-RE alloys were dramatically enhanced. Among the Zn-RE alloys, different REEs presented enhancement effects at varied extent. Y, Ho and Lu were the three elements displaying greatest improvements in majority of alloys properties, while Eu, Gd and Dy exhibited least improvement. Furthermore, the Zn-RE alloys were comparable with other Zn alloys and also exhibited superior properties to Mg-RE alloys. The in vivo experiment using Zn–La, Zn–Ce, and Zn–Nd alloys as tibia bone implants in rabbit demonstrated the excellent tissue biocompatibility and much more obvious osseointegration than the pure Zn control group. This work presented the significant potential of the developed Zn-RE binary alloys as novel degradable metal for biomedical implants and devices. Graphical abstract (a) Material preparation and characterizations. (b) Mechanical Properties and (c) Bone-implant interfaces.Image 1 Highlights • Novel binary Zn alloys with 16 rare earth elements including Sc, Y, La–Nd, Sm–Lu were firstly developed.• The alloying of rare earth element increased the tensile strength and elongation rate of pure Zn.• The Y, Ho, and Lu were the three elements that signficantly improved most of properties of Zn.• The binary Zn-RE alloys display superior property enhancement from rare earth element compared to Mg-RE alloys.• The in vivo implantation of the Zn–La, Zn–Ce, and Zn–Nd alloys exhibited much more obvious osseointegration than the pure Zn.

Dataset Information

Structure and Chemical Bonding of the Li-Doped Polar Intermetallic RE?In1-xLixGe? (RE = La, Nd, Sm, Gd; x = 0.13, 0.28, 0.43, 0.53) System.

Publications

Structure and Chemical Bonding of the Li-Doped Polar Intermetallic RE₂In<sub>1-x</sub>Li<sub>x</sub>Ge₂ (RE = La, Nd, Sm, Gd; x = 0.13, 0.28, 0.43, 0.53) System.

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