A new ternary phase has been synthesized and structurally characterized. BaLi x Cd 13– x ( x ≈ 2) adopts the cubic NaZn 13 structure type (space group Fm 3 ¯ c , Pearson symbol cF 112) with unit cell parameter a = 13.5548 (10) Å. Structure refinements from single-crystal X-ray diffraction data demonstrate that the Li atoms are exclusively found at the centers of the Cd 12 -icosahedra. Since a cubic BaCd 13 phase does not exist, and the tetragonal BaCd 11 is the most Cd-rich phase in the Ba–Cd system, BaLi x Cd 13– x ( x ≈ 2) has to be considered as a true ternary compound. As opposed to the typical electron count of ca. 27 e -per formula unit for many known compounds with the NaZn 13 structure type, BaLi x Cd 13– x ( x ≈ 2) only has ca. 26 e -, suggesting that both electronic and geometric factors are at play. Finally, the bonding characteristics of the cubic BaLi x Cd 13– x ( x ≈ 2) and tetragonal BaCd 11 are investigated using the TB-LMTO-ASA method, showing metallic-like behavior.
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Studied and Forgotten. A Fresh Look at the Li–Mn–Ge System
The crystal structure of the ternary germanide Li2MnGe has been re‐evaluated from single‐crystal X‐ray diffraction data. This compound crystallizes in a non‐centrosymmetric superstructure of the ZrCuSiAs type (space group
- Award ID(s):
- 1709813
- PAR ID:
- 10211740
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Zeitschrift für anorganische und allgemeine Chemie
- Volume:
- 646
- Issue:
- 14
- ISSN:
- 0044-2313
- Page Range / eLocation ID:
- p. 1195-1204
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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