Peierls distortion of the cobalt chain in the low-temperature structure of CoIn2
Author:
Gulay Nataliya L.1, Kösters Jutta1, Kalychak Yaroslav M.2, Matar Samir F.3, Rabenbauer Alfred4, Nilges Tom4, Pöttgen Rainer1
Affiliation:
1. Institut für Anorganische und Analytische Chemie, Universität Münster , Corrensstrasse 30 , 48149 Münster , Germany 2. Department of Analytical Chemistry , Ivan Franko National University of Lviv , Kyryla i Mefodiya Street 6 , 79005 Lviv , Ukraine 3. Lebanese German University LGU , Sahel-Alma , Jounieh , Lebanon 4. Department Chemie , TU München , Lichtenbergstraße 4 , 85747 Garching , Germany
Abstract
Abstract
CoIn2 (Z. Metallkd. 1970, 61, 342–343) forms by reaction of the elements at 1470 K followed by annealing at 770 K for five days. The room temperature structure is orthorhombic (CuMg2 type, Fddd, a = 529.95(10), b = 940.49(13), c = 1785.8(3) pm, wR2 = 0.0563, 444 F
2 values, 17 variables) and shows a phase transition at 195(1) K (DSC data). The low-temperature modification crystallizes in the translationengleiche monoclinic subgroup C2/c and exhibits a new structure type (a = 933.7(7), b = 526.91(10), c = 1000.8(2) pm, β = 117.81(5)°, wR2 = 0.0374, 843 F
2 values, 30 variables). The structural phase transition is a consequence of a Peierls type distortion. The equidistant cobalt chains in HT-CoIn2 (270.1 pm, 175.2° Co–Co–Co) show pairwise dislocation in LT-CoIn2 with shorter (252.4 pm) and longer (284.1 pm) Co–Co distances. Each cobalt atom has coordination number 10 in the form of slightly distorted square antiprisms of indium, capped by cobalt on the rectangular faces. Density-of-states calculations reveal metallic behavior for both modifications. Integrated crystal orbital overlap populations featuring the bonding characteristics indicate a slightly higher intensity area for LT-CoIn2 along with a shift to lower energy, manifesting the stabilization by pair formation through Peierls distortion.
Publisher
Walter de Gruyter GmbH
Subject
Inorganic Chemistry,Condensed Matter Physics,General Materials Science
Reference68 articles.
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