PMID- 29587430
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20240314
IS  - 1996-1944 (Print)
IS  - 1996-1944 (Electronic)
IS  - 1996-1944 (Linking)
VI  - 11
IP  - 4
DP  - 2018 Mar 26
TI  - Structure and Chemical Bonding of the Li-Doped Polar Intermetallic 
      RE(2)In(1-x)Li(x)Ge(2) (RE = La, Nd, Sm, Gd; x = 0.13, 0.28, 0.43, 0.53) System.
LID - 10.3390/ma11040495 [doi]
LID - 495
AB  - Four polar intermetallic compounds belonging to the RE(2)In(1-x)Li(x)Ge(2) (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(2)FeB(2)-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(2)In(1-x)Li(x)Ge(2) 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 La(3+) to Gd(3+) throughout the title system, the Ge-Ge and 
      Ge-In/Li bond distances, both of which consist of the 2D anionic Ge(2)(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(2)In(0.5)Li(0.5)Ge(2) by tight-binding linear muffin-tin orbital 
      (TB-LMTO) method. The resultant densities of states (DOS) value at the Fermi 
      level (E(F)) 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.
FAU - Lee, Junsu
AU  - Lee J
AUID- ORCID: 0000-0002-8869-024X
AD  - Department of Chemistry, Chungbuk National University, Cheongju, Chungbuk 28644, 
      Korea. ievei4567@naver.com.
FAU - Jeon, Jieun
AU  - Jeon J
AD  - Department of Chemistry, Chungbuk National University, Cheongju, Chungbuk 28644, 
      Korea. fannyzza88@hanmail.net.
FAU - You, Tae-Soo
AU  - You TS
AUID- ORCID: 0000-0001-9710-2166
AD  - Department of Chemistry, Chungbuk National University, Cheongju, Chungbuk 28644, 
      Korea. tsyou@chungbuk.ac.kr.
LA  - eng
PT  - Journal Article
DEP - 20180326
PL  - Switzerland
TA  - Materials (Basel)
JT  - Materials (Basel, Switzerland)
JID - 101555929
PMC - PMC5951341
OTO - NOTNLM
OT  - electronic structure
OT  - polar intermetallics
OT  - single crystal X-ray diffraction
OT  - site-preference of Li
COIS- The authors declare no conflict of interest. The founding sponsors had no role in 
      the design of the study; in the collection, analyses, or interpretation of data; 
      in the writing of the manuscript, and in the decision to publish the results.
EDAT- 2018/03/29 06:00
MHDA- 2018/03/29 06:01
PMCR- 2018/03/26
CRDT- 2018/03/29 06:00
PHST- 2018/02/12 00:00 [received]
PHST- 2018/03/11 00:00 [revised]
PHST- 2018/03/20 00:00 [accepted]
PHST- 2018/03/29 06:00 [entrez]
PHST- 2018/03/29 06:00 [pubmed]
PHST- 2018/03/29 06:01 [medline]
PHST- 2018/03/26 00:00 [pmc-release]
AID - ma11040495 [pii]
AID - materials-11-00495 [pii]
AID - 10.3390/ma11040495 [doi]
PST - epublish
SO  - Materials (Basel). 2018 Mar 26;11(4):495. doi: 10.3390/ma11040495.