The crystal structure of Ba (Bi0.977K0.023)O3 by single-crystal X-ray diffraction

C. Chaillout, J. Dürr, J. Chenavas, M. Marezio, Lynn Schneemeyer, T. Siegrist

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Abstract

We determined by X-ray diffraction the structure of a slightly K-doped BaBiO3 single-crystal. The best refinements were obtained by describing the structure in the monoclinic I2/m space group similarly to the structure of the undoped compound. In this description the Bi cations occupy two crystallographically independent sites. We found that at this low K concentration, the K atoms are not, as expected, substituting for the Ba cations but are located on one of the two Bi sites. The two octahedral Bi sites are alternatively compressed and elongated along the c-axis. The formal valences of the two Bi cations deduced from the Brown and Altermatt formula are 3.79 and 4.44, respectively. This indicates that these cations are disproportionated into Bi3+ and Bi5+; however, they are only partially ordered.

Original languageEnglish
Pages (from-to)325-330
Number of pages6
JournalPhysica C: Superconductivity and its Applications
Volume181
Issue number4-6
DOIs
StatePublished - 10 Oct 1991

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Cations
Crystal structure
Positive ions
Single crystals
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X ray diffraction
crystal structure
single crystals
diffraction
x rays
doped crystals
valence
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atoms

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Chaillout, C. ; Dürr, J. ; Chenavas, J. ; Marezio, M. ; Schneemeyer, Lynn ; Siegrist, T. / The crystal structure of Ba (Bi0.977K0.023)O3 by single-crystal X-ray diffraction. In: Physica C: Superconductivity and its Applications. 1991 ; Vol. 181, No. 4-6. pp. 325-330.
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abstract = "We determined by X-ray diffraction the structure of a slightly K-doped BaBiO3 single-crystal. The best refinements were obtained by describing the structure in the monoclinic I2/m space group similarly to the structure of the undoped compound. In this description the Bi cations occupy two crystallographically independent sites. We found that at this low K concentration, the K atoms are not, as expected, substituting for the Ba cations but are located on one of the two Bi sites. The two octahedral Bi sites are alternatively compressed and elongated along the c-axis. The formal valences of the two Bi cations deduced from the Brown and Altermatt formula are 3.79 and 4.44, respectively. This indicates that these cations are disproportionated into Bi3+ and Bi5+; however, they are only partially ordered.",
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The crystal structure of Ba (Bi0.977K0.023)O3 by single-crystal X-ray diffraction. / Chaillout, C.; Dürr, J.; Chenavas, J.; Marezio, M.; Schneemeyer, Lynn; Siegrist, T.

In: Physica C: Superconductivity and its Applications, Vol. 181, No. 4-6, 10.10.1991, p. 325-330.

Research output: Contribution to journalArticle

TY - JOUR

T1 - The crystal structure of Ba (Bi0.977K0.023)O3 by single-crystal X-ray diffraction

AU - Chaillout, C.

AU - Dürr, J.

AU - Chenavas, J.

AU - Marezio, M.

AU - Schneemeyer, Lynn

AU - Siegrist, T.

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AB - We determined by X-ray diffraction the structure of a slightly K-doped BaBiO3 single-crystal. The best refinements were obtained by describing the structure in the monoclinic I2/m space group similarly to the structure of the undoped compound. In this description the Bi cations occupy two crystallographically independent sites. We found that at this low K concentration, the K atoms are not, as expected, substituting for the Ba cations but are located on one of the two Bi sites. The two octahedral Bi sites are alternatively compressed and elongated along the c-axis. The formal valences of the two Bi cations deduced from the Brown and Altermatt formula are 3.79 and 4.44, respectively. This indicates that these cations are disproportionated into Bi3+ and Bi5+; however, they are only partially ordered.

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