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

doi:10.1002/jccs.201000130

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

Department of Chemistry

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

8 Citations (Scopus)

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 R_wp= 6.28%, R_p = 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 L_III-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 language	English
Pages (from-to)	938-945
Number of pages	8
Journal	Journal of the Chinese Chemical Society
Volume	57
Issue number	4 B
DOIs	https://doi.org/10.1002/jccs.201000130
Publication status	Published - 2010

All Science Journal Classification (ASJC) codes

Chemistry(all)

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10.1002/jccs.201000130

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

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.",

author = "Sheu, {Hwo Shuenn} and Shih, {Wei Ju} and Chuang, {Wei Tsung} and Li, {I. Fang} and Yeh, {Chen Sheng}",

year = "2010",

doi = "10.1002/jccs.201000130",

language = "English",

volume = "57",

pages = "938--945",

journal = "Journal of the Chinese Chemical Society",

issn = "0009-4536",

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T1 - Crystal structure and phase transitions of Gd(CO3)OH studied by synchrotron powder diffraction

AU - Sheu, Hwo Shuenn

AU - Shih, Wei Ju

AU - Chuang, Wei Tsung

AU - Li, I. Fang

AU - Yeh, Chen Sheng

PY - 2010

Y1 - 2010

N2 - 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.

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

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