Crystal structure and chemical bonding of novel Li-containing polar intermetallic compound La11Li12Ge16

Experimental and theoretical investigations for site preference and anisotropic size change of RE11Ge4In6−xMx (RE=La, Ce; M=Li, Ge; x=1, 1.96)

“…In and Li at the dumbbell-site based on the coloring concept [26][27][28][29] and conducted a series of calculation to find which short-range local ordering would be energetically the most favorable one.…”

“…For Ce 11 Ge 5.96(3) In 4.04 , we have designed seven model structures based on the coloring problem [26][27][28][29] and performed a series of theoretical calculations (Fig. 7).…”

“…In particular, the site preference between Ge and In on the anionic framework of Ce 11 Ge 5.76(3) In 4.04 was investigated using QVAL values [25]. In addition, the local short-range ordering between anionic elements was suggested by the electronic energy comparison of various structural models which were built based on the "coloring concept" [26][27][28][29]. The partial and total DOS as well as crystal orbital Hamilton population (COHP) analyses [30] were also presented to evaluate atomic orbital interactions influencing the local coordination geometry and chemical bonding among components.…”

Crystal Structure, 7Li NMR, and Structural Relationship of Two Rare‐Earth Metal Richer Polar Intermetallics: La15Ge9Li1.50(16) and La7Ge3

“…As a part of our systematic investigation to seek for novel Li containing polar intermetallics for energy material applications, we attempted to substitute components in the RE 5 Tt 4 series with Li and successfully synthesized the RE 4 LiGe 4 (RE = La, Ce, Pr, Sm) series . During the numerous synthetic trials, we serendipitously discovered two title compounds with rare‐earth metal richer compositions, La 15 Ge 9 Li 1.50(16) and La 7 Ge 3 .…”

Crystal Structure, Chemical Bonding and Magnetism Studies for Three Quinary Polar Intermetallic Compounds in the (Eu1−xCax)9In8(Ge1−ySny)8 (x = 0.66, y = 0.03) and the (Eu1−xCax)3In(Ge3−ySn1+y) (x = 0.66, 0.68; y = 0.13, 0.27) Phases

“…Our group has continuously investigated rare-earth metal containing polar intermetallics as well as Zintl phase compounds and successfully synthesized several novel compounds as reported in recent articles [14,15,16,17,18,19,20]. As a part of our ongoing systematic investigations for the Eu-containing polar intermetallic compounds, we attempted to expand the variety of the recently reported (Eu 1− x Ca x ) 9 In 8 Ge 8 series by substituting elements and adjusting reaction conditions.…”