Issue 40, 2012

Experimental and theoretical investigations of the novel ternary compound Ca4InGe4

Abstract

A new polar intermetallic compound with a novel structure type has been synthesized and characterized by both powder and single-crystal X-ray diffraction. Ca4InGe4 crystallizes in the monoclinic crystal system (space group C2/c, Z = 4, Pearson symbol mS36) with five crystallographically unique atomic positions in the asymmetric unit. The corresponding lattice parameters at 200(2) K are a = 18.452(8) Å, b = 5.819(2) Å, c = 8.339(3) Å, and β = 99.330(6)°. The overall crystal structure can be described as a linear intergrowth of two imaginary fragments—Ca2InGe2 with the Gd2AlGe2 type- and CaGe with the FeB type-structures. Another way to rationalize the bonding is to focus on the polyanionic framework, which in this case is made up of unique nets of “seesaw”-shaped [InGe4] units. They are interconnected via Ge–Ge dimers into an open three-dimensional framework with Ca2+ cations occupying the voids within it. Tight-binding linear muffin-tin orbital (LMTO) calculations provide a rationale for the unique local coordination geometry around In and the two distinct types of Ge–Ge bond distances.

Graphical abstract: Experimental and theoretical investigations of the novel ternary compound Ca4InGe4

Supplementary files

Article information

Article type
Paper
Submitted
13 Jun 2012
Accepted
13 Aug 2012
First published
14 Aug 2012

Dalton Trans., 2012,41, 12446-12451

Experimental and theoretical investigations of the novel ternary compound Ca4InGe4

T. You, Y. Jung and S. Bobev, Dalton Trans., 2012, 41, 12446 DOI: 10.1039/C2DT31279D

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