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Crystal structure and powder diffraction reference pattern of type I clathrate Ba8Ni4Ge42

Published online by Cambridge University Press:  03 April 2012

W. Wong-Ng ,
Q. Huang ,
I. Levin ,
J. C. Woicik ,
X. Shi ,
Jihui Yang  and
J. A. Kaduk
W. Wong-Ng*
Affiliation:
National Institute of Standards and Technology (NIST), Gaithersburg, Maryland 20899
Q. Huang
Affiliation:
National Institute of Standards and Technology (NIST), Gaithersburg, Maryland 20899
I. Levin
Affiliation:
National Institute of Standards and Technology (NIST), Gaithersburg, Maryland 20899
J. C. Woicik
Affiliation:
National Institute of Standards and Technology (NIST), Gaithersburg, Maryland 20899
X. Shi
Affiliation:
Materials and Processes Laboratory, General Motors R&D Center, Warren, Michigan 48090
Jihui Yang
Affiliation:
Materials and Processes Laboratory, General Motors R&D Center, Warren, Michigan 48090
J. A. Kaduk
Affiliation:
Poly Crystallography, Inc., Naperville, Illinois 60540-5407
*
a)Author to whom correspondence should be addressed. Electronic mail: winnie.wong-ng@nist.gov
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Abstract

The crystal structure of type I clathrate Ba8Ni4Ge42 has been determined using neutron powder diffraction, transmission electron microscopy (TEM, for possible superlattice), and extended X-ray absorption fine structure (EXAFS) measurements. Ba8Ni4Ge42 is cubic with the space group Pmn and unit-cell parameter a = 10.6769(2) Å (Dx = 5.988 g cm−3). The structure combines two different types of polyhedra: the dodecahedron (Ge20, 20-atom cage with 12 pentagonal faces) and the tetrakaidecahedron (Ge24, 24-atom cage with 12 pentagonal and 2 hexagonal faces). Each unit cell contains two Ge20 dodecahedra and six Ge24 tetrakaidecahedra. The Ge20 dodecahedra are linked via the interstitial 6c positions. The framework structure is formed by a tetrahedrally bounded network of Ge atoms, whereas Ba atoms reside inside the Ge20 and Ge24 cavities at the 2a and 6d crystallographic positions, respectively. Ni atoms exclusively occupy the 6c positions located on the hexagonal faces of the larger tetrakaidecahedra; no Ni atoms are found in the smaller dodecahedra that consist of pentagonal faces. A local structure study using EXAFS supports the coexistence of Ge and Ni on the 6c site. Electron diffraction in TEM reveals no detectable Ge/Ni ordering.

Keywords

type I clathrateBa8Ni4Ge42crystal structureneutron diffractionTEMsynchrotron EXAFS
Type
Technical Articles
Information
Powder Diffraction , Volume 27 , Issue 1 , March 2012 , pp. 25 - 31
Copyright
Copyright © International Centre for Diffraction Data 2012

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