Crystal structure and phase transitions of Gd(CO3)OH studied by synchrotron powder diffraction

Hwo Shuenn Sheu, Wei Ju Shih, Wei Tsung Chuang, I. Fang Li, Chen-Sheng Yeh

Research output: Contribution to journalArticle

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Abstract

The crystal structure of Gd(CO3)OH was solved using synchrotron powder X-ray diffraction. Gd(CO3)OH was known to exist in a form Gd2O(CO3)2·H2O and its powder pattern has been listed in JCPDF (#430604) for decades, but the crystal structure has not yet been elucidated. The crystal structure is solved with simulated annealing and the DASH program. The final Rietveld refinement converged to Rwp= 6.28%, Rp = 4.47%and χ2= 1.348, using the GSAS program. Gd(CO3)OH crystallizes in orthorhombic system with lattice parameters a = 7.08109(9), b = 4.88436(7), c = 8.45010(13)Å and space group P nma. Gd(CO3)OH forms a three-dimensional framework with an eight-membered ring, a one-dimensional channel and OH- in the cavity. XANES of Gd LIII-edge indicates that the oxidation state of Gd is 3+. Two phase transitions of Gd(CO 3)OH were found at 500 and 650 °C to yield Gd2O 2CO3 and Gd2O3 respectively.

Original languageEnglish
Pages (from-to)938-945
Number of pages8
JournalJournal of the Chinese Chemical Society
Volume57
Issue number4 B
DOIs
Publication statusPublished - 2010 Jan 1

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Synchrotrons
Crystal structure
Phase transitions
Rietveld refinement
Carbon Monoxide
Simulated annealing
Powders
X ray powder diffraction
Lattice constants
Oxidation
Powder Diffraction

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

Cite this

Sheu, Hwo Shuenn ; Shih, Wei Ju ; Chuang, Wei Tsung ; Li, I. Fang ; Yeh, Chen-Sheng. / Crystal structure and phase transitions of Gd(CO3)OH studied by synchrotron powder diffraction. In: Journal of the Chinese Chemical Society. 2010 ; Vol. 57, No. 4 B. pp. 938-945.
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abstract = "The crystal structure of Gd(CO3)OH was solved using synchrotron powder X-ray diffraction. Gd(CO3)OH was known to exist in a form Gd2O(CO3)2·H2O and its powder pattern has been listed in JCPDF (#430604) for decades, but the crystal structure has not yet been elucidated. The crystal structure is solved with simulated annealing and the DASH program. The final Rietveld refinement converged to Rwp= 6.28{\%}, Rp = 4.47{\%}and χ2= 1.348, using the GSAS program. Gd(CO3)OH crystallizes in orthorhombic system with lattice parameters a = 7.08109(9), b = 4.88436(7), c = 8.45010(13){\AA} and space group P nma. Gd(CO3)OH forms a three-dimensional framework with an eight-membered ring, a one-dimensional channel and OH- in the cavity. XANES of Gd LIII-edge indicates that the oxidation state of Gd is 3+. Two phase transitions of Gd(CO 3)OH were found at 500 and 650 °C to yield Gd2O 2CO3 and Gd2O3 respectively.",
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Crystal structure and phase transitions of Gd(CO3)OH studied by synchrotron powder diffraction. / Sheu, Hwo Shuenn; Shih, Wei Ju; Chuang, Wei Tsung; Li, I. Fang; Yeh, Chen-Sheng.

In: Journal of the Chinese Chemical Society, Vol. 57, No. 4 B, 01.01.2010, p. 938-945.

Research output: Contribution to journalArticle

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AU - Shih, Wei Ju

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AU - Yeh, Chen-Sheng

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AB - The crystal structure of Gd(CO3)OH was solved using synchrotron powder X-ray diffraction. Gd(CO3)OH was known to exist in a form Gd2O(CO3)2·H2O and its powder pattern has been listed in JCPDF (#430604) for decades, but the crystal structure has not yet been elucidated. The crystal structure is solved with simulated annealing and the DASH program. The final Rietveld refinement converged to Rwp= 6.28%, Rp = 4.47%and χ2= 1.348, using the GSAS program. Gd(CO3)OH crystallizes in orthorhombic system with lattice parameters a = 7.08109(9), b = 4.88436(7), c = 8.45010(13)Å and space group P nma. Gd(CO3)OH forms a three-dimensional framework with an eight-membered ring, a one-dimensional channel and OH- in the cavity. XANES of Gd LIII-edge indicates that the oxidation state of Gd is 3+. Two phase transitions of Gd(CO 3)OH were found at 500 and 650 °C to yield Gd2O 2CO3 and Gd2O3 respectively.

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