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The metastable m ‐Ba 2 SnSe 5 – Synthesis, Phase Transition, Crystal Structure, Structural Relations and Electronic Structure
Author(s) -
Graf Christian,
Assoud Abdeljalil,
Zelinska Mariya,
Kleinke Holger
Publication year - 2010
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201000058
Subject(s) - crystal structure , metastability , crystallography , group (periodic table) , ion , phase transition , electronic band structure , electronic structure , materials science , chemistry , condensed matter physics , physics , organic chemistry
A new modification of Ba 2 SnSe 5 was synthesized in a flux reaction. The crystal structure of this compound was solved in the space group P 12 1 / c 1 with cell parameters of a = 21.17189(8) Å, b = 9.0915(3) Å, c = 24.7141(8) Å and β = 125.621(1) °. The compound consists of two slightly different types of Sn 4 Se 14 12– as well as Se 3 2– fragments and Ba 2+ ions. The structure of the new modification is strongly related to the already reported α form, and therefore it is described using group–subgroup relations., To investigate the nature of this transition, thermal experiments and band structure calculations were performed.