Static disorder from lone-pair electrons in Bi2-xMxRu2O7-y (M = Cu, Co; x = 0, 0.4) pyrochlores

M. Avdeev; M. K. Haas; J. D. Jorgensen; R. J. Cava

doi:10.1016/S0022-4596(02)00007-5

Static disorder from lone-pair electrons in Bi_2-xM_xRu₂O_7-y (M = Cu, Co; x = 0, 0.4) pyrochlores

M. Avdeev, M. K. Haas, J. D. Jorgensen, R. J. Cava

Research output: Contribution to journal › Article › peer-review

105 Scopus citations

Abstract

The crystal structures of Bi₂Ru₂O₇ and Bi_1.6M_0.4Ru₂O₇ (M = Cu, Co) pyrochlores are determined by Rietveld refinement of neutron powder diffraction data collected between 300 and 12 K. An appreciable oxygen non-stoichiometry, with no vacancy ordering, is found only in undoped Bi₂Ru₂O₇. In all three compounds, static displacive disorder of both the Bi and O′ sites is observed. This type of disorder has not been reported previously for Bi₂Ru₂O₇, and is proposed to be a common feature of A₂B₂O₇ pyrochlores having a lone electronic pair on the A-site cation. The electronic properties of Bi₂Ru₂O₇ are discussed in terms of calculated electronic band structure, local ruthenium coordination, and the static bismuth displacement.

Original language	English (US)
Pages (from-to)	24-34
Number of pages	11
Journal	Journal of Solid State Chemistry
Volume	169
Issue number	1
DOIs	https://doi.org/10.1016/S0022-4596(02)00007-5
State	Published - Nov 15 2002

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Condensed Matter Physics
Physical and Theoretical Chemistry
Inorganic Chemistry
Materials Chemistry

Keywords

Band structure
Crystal structure
Neutron powder diffraction
Pyrochlores

Access to Document

10.1016/S0022-4596(02)00007-5

Cite this

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title = "Static disorder from lone-pair electrons in Bi2-xMxRu2O7-y (M = Cu, Co; x = 0, 0.4) pyrochlores",

abstract = "The crystal structures of Bi2Ru2O7 and Bi1.6M0.4Ru2O7 (M = Cu, Co) pyrochlores are determined by Rietveld refinement of neutron powder diffraction data collected between 300 and 12 K. An appreciable oxygen non-stoichiometry, with no vacancy ordering, is found only in undoped Bi2Ru2O7. In all three compounds, static displacive disorder of both the Bi and O′ sites is observed. This type of disorder has not been reported previously for Bi2Ru2O7, and is proposed to be a common feature of A2B2O7 pyrochlores having a lone electronic pair on the A-site cation. The electronic properties of Bi2Ru2O7 are discussed in terms of calculated electronic band structure, local ruthenium coordination, and the static bismuth displacement.",

keywords = "Band structure, Crystal structure, Neutron powder diffraction, Pyrochlores",

author = "M. Avdeev and Haas, {M. K.} and Jorgensen, {J. D.} and Cava, {R. J.}",

note = "Funding Information: The work at Argonne National Laboratory was supported by the US Department of Energy, Division of Basic Energy Sciences, contract No. W-31-1009-ENG-38. The work at Princeton University was supported by National Science Foundation Grant DMR-9809483. The authors thank Donald McClure and Andrew Bocarsly for sharing their insights into crystal field theory, and Simine Short for assistance during SEPD measurement. ",

year = "2002",

month = nov,

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doi = "10.1016/S0022-4596(02)00007-5",

language = "English (US)",

volume = "169",

pages = "24--34",

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T1 - Static disorder from lone-pair electrons in Bi2-xMxRu2O7-y (M = Cu, Co; x = 0, 0.4) pyrochlores

AU - Avdeev, M.

AU - Haas, M. K.

AU - Jorgensen, J. D.

AU - Cava, R. J.

N1 - Funding Information: The work at Argonne National Laboratory was supported by the US Department of Energy, Division of Basic Energy Sciences, contract No. W-31-1009-ENG-38. The work at Princeton University was supported by National Science Foundation Grant DMR-9809483. The authors thank Donald McClure and Andrew Bocarsly for sharing their insights into crystal field theory, and Simine Short for assistance during SEPD measurement.

PY - 2002/11/15

Y1 - 2002/11/15

N2 - The crystal structures of Bi2Ru2O7 and Bi1.6M0.4Ru2O7 (M = Cu, Co) pyrochlores are determined by Rietveld refinement of neutron powder diffraction data collected between 300 and 12 K. An appreciable oxygen non-stoichiometry, with no vacancy ordering, is found only in undoped Bi2Ru2O7. In all three compounds, static displacive disorder of both the Bi and O′ sites is observed. This type of disorder has not been reported previously for Bi2Ru2O7, and is proposed to be a common feature of A2B2O7 pyrochlores having a lone electronic pair on the A-site cation. The electronic properties of Bi2Ru2O7 are discussed in terms of calculated electronic band structure, local ruthenium coordination, and the static bismuth displacement.

AB - The crystal structures of Bi2Ru2O7 and Bi1.6M0.4Ru2O7 (M = Cu, Co) pyrochlores are determined by Rietveld refinement of neutron powder diffraction data collected between 300 and 12 K. An appreciable oxygen non-stoichiometry, with no vacancy ordering, is found only in undoped Bi2Ru2O7. In all three compounds, static displacive disorder of both the Bi and O′ sites is observed. This type of disorder has not been reported previously for Bi2Ru2O7, and is proposed to be a common feature of A2B2O7 pyrochlores having a lone electronic pair on the A-site cation. The electronic properties of Bi2Ru2O7 are discussed in terms of calculated electronic band structure, local ruthenium coordination, and the static bismuth displacement.

KW - Band structure

KW - Crystal structure

KW - Neutron powder diffraction

KW - Pyrochlores

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