Local structure in ZrW2O8 from neutron total scattering

被引：36

作者：

Tucker, Matthew G. ^{[1
]}

Keen, David A.

Evans, John S. O.

Dove, Martin T.

机构：

[1] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

[2] Univ Sci Labs, Dept Chem, Durham, England

[3] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2007年 / 19卷 / 33期

关键词：

D O I：

10.1088/0953-8984/19/33/335215

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The local structure of the low-temperature ordered phase of the negative thermal expansion (NTE) material ZrW2O8 has been investigated by reverse Monte Carlo ( RMC) modelling of neutron total scattering data. The local structure is described using the instantaneous distributions of bond lengths and angles obtained from the RMC-derived models which are simultaneously consistent with the average crystal structure. These results, together with their variation with temperature, show that the majority of the mean squared displacements of the atoms are accounted for by rigid unit mode ( RUM) motions of the ZrO6 octahedra and WO4 tetrahedra. The detailed structural description presented in this paper further supports the dominance of the basic RUM interpretation of NTE in ZrW2O8 where rigid ZrO6 and WO4 polyhedra are joined by flexible Zr-O-W linkages.

引用

页数：16

共 21 条

[1] Negative thermal expansion [J].

Barrera, GD ;

Bruno, JAO ;

Barron, THK ;

Allan, NL .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2005, 17 (04) :R217-R252

[2] Correlated atomic motions in the negative thermal expansion material ZrW2O8:: A local structure study -: art. no. 014303 [J].

Cao, D ;

Bridges, F ;

Kowach, GR ;

Ramirez, AP .

PHYSICAL REVIEW B, 2003, 68 (01)

[3] Frustrated soft modes and negative thermal expansion in ZrW2O8 -: art. no. 215902 [J].

Cao, D ;

Bridges, F ;

Kowach, GR ;

Ramirez, AP .

PHYSICAL REVIEW LETTERS, 2002, 89 (21)

[4] Area correction of multi-atom-acceptor hydrogen bond frequency distributions [J].

Ciunik, Z ;

Desiraju, GR .

CHEMICAL COMMUNICATIONS, 2001, (08) :703-704

[5]

Day P., 2004, Neutron News, V15, P19, DOI [10.1080/00323910490970564, DOI 10.1080/00323910490970564]

[6] Neutron total scattering method: simultaneous determination of long-range and short-range order in disordered materials [J].

Dove, MT ;

Tucker, MG ;

Keen, DA .

EUROPEAN JOURNAL OF MINERALOGY, 2002, 14 (02) :331-348

[7] Structural investigation of the negative-thermal-expansion material ZrW2O8 [J].

Evans, JSO ;

David, WIF ;

Sleight, AW .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1999, 55 :333-340

[8] Negative thermal expansion in ZrW2O8 and HfW2O8 [J].

Evans, JSO ;

Mary, TA ;

Vogt, T ;

Subramanian, MA ;

Sleight, AW .

CHEMISTRY OF MATERIALS, 1996, 8 (12) :2809-2823

[9] THE DETERMINATION OF RIGID-UNIT MODES AS POTENTIAL SOFT MODES FOR DISPLACIVE PHASE-TRANSITIONS IN FRAMEWORK CRYSTAL-STRUCTURES [J].

GIDDY, AP ;

DOVE, MT ;

PAWLEY, GS ;

HEINE, V .

ACTA CRYSTALLOGRAPHICA SECTION A, 1993, 49 :697-703

[10] Unusual low-energy phonon dynamics in the negative thermal expansion compound ZrW2O8 -: art. no. 225501 [J].

Hancock, JN ;

Turpen, C ;

Schlesinger, Z ;

Kowach, GR ;

Ramirez, AP .

PHYSICAL REVIEW LETTERS, 2004, 93 (22)

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