Re-examination of the Crystal Structure of ZrTe3.

Crystal Structure and Calculated Electronic Band Structure of ZrTe3

“…The structural data of our own investigations are in accordance with those of the reexamination published previously by Furuseth et al (8). They improve (R U "1.9%, reduced esd's) the data of the former investigation (R U "5.9%).…”

“…In the course of this investigation, no indications for the structural variant B were found and it was ascertained that ZrTe crystallizes exclusively in variant A. The former error was explained by the fact that '' 2 the earlier studies were hampered by twinning effects, impurities or by other unforeseen factors 2 '' (8). From the EH band structure calculations of Canadell et al (5) for ZrTe crystallizing in variant A, semiconducting properties are deduced, whereas variant B should be metallic.…”

“…Black platelike single crystals of ZrTe up to an edge length of several millimeters were obtained by chemical vapor transport reactions in silica ampules with I or TeBr as transporting agent in a temperature gradient from 700 to 600°C starting from the elements Zr (foil, 99.9#%, Heraeus, Karlsruhe, Germany) and Te (pieces, '99.999%, Fluka, Buchs, Switzerland) as reported earlier (8).…”

Anionic Polymeric Bonds in Nickel Ditelluride: Crystal Structure, and Experimental and Theoretical Band Structure

“…Two relatively well-resolved peaks are located significantly shorter than the sum of two Te 2Ϫ ionic radii (r(Te 2Ϫ ) ϭ 2.11 Å (9)). It is also to be noted that these interatomic distances are larger than Te 2 pair-containing phases (2.763 Å in HfTe 5 (10) and 2.793 Å in ZrTe 3 (11). Actually, the short Te-Te separations found in NiTe 2 are comparable to the values reported for other ditellurides of the late transition elements (1), values which are indicative of Te-Te bonds.…”

Electronic structure of ZrTe3

“…Its layered crystal structure ( Fig. 1 a) with monoclinic P 2 1 /m symmetry consists of bi-capped trigonal columns formed along the b crystallographic direction [4]. Zr atoms form chains inside the prisms.…”