• The Korean Journal of Ceramics
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• v.5 no.4
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• pp.341-347
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• 1999

An ambiguity on the correct room temperature structure of $Bi_5Ti_3FeO_{15}$ was resolved using a combined Rietveld refinement of neutron and X-ray diffraction. The structure of this compound has been reported to have a space group of F2mm (adopting 2-fold rotation symmetry along the c-axis) or A21am. However, our diffraction, study reveals that some reflections would violate F-centering and confirm that the belong to $A2_1$am. Out refinement with the space group of $A2_1$am converged at $R_p=6.85%, R_wp=9.23%$ and $\chi^2$=1.66 for an isotropic temperature model with 85 variables. The lattice constants are a=5.4677(1) $\AA$, b=5.4396(1) $\AA$, and c=41.2475(8)$\AA$. In structure, Ti/Fe atoms at the oxygen octahedral sites of the perovskite unit are completely disordered, resulting in that these atoms are transparent in neutron diffraction. The octahedra of the perovskite unit are relatively displaced along the a-axis against the Bi atoms, which contribute as a major component to the spontaneous polarization of $Bi_5Ti_3FeO_{15}$.

• Journal of the Mineralogical Society of Korea
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• v.10 no.1
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• pp.50-59
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• 1997

the crystal structure of pale green gem-quality olivine from Bisbee mine,Arizona, (Mg1.83Fe0.18)Si0.99O4, a=4.7608(4)$\AA$, c=5.9903(6)$\AA$, c=5.9903(4)$\AA$, V=291.49(1)$\AA$, Pbnm, Z=4 has been refined by both single-crystal and Rietveld methods to R(%) indices of 2.20 and 9.07, respectively. Comparison of site occupancies, cell dimensions, atomic coordinations, and interatomic distances/angles obtained from both methods shows that the Rietveld method produces more accurate site scattering values, cell dimension, and atomic positions than the single-crystal method. This indicates that the Rietveld method is a useful technique for the structural characterization and crystal-chemical study of powdered samples of natural minerals and synthetic materials.

• Proceedings of the Korean Magnestics Society Conference
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• 2014.11a
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• pp.132-132
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• 2014

• Proceedings of the Petrological Society of Korea Conference
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• 2009.05a
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• pp.104-107
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• 2009

• Journal of the Korean Ceramic Society
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• v.40 no.6
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• pp.513-518
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• 2003

La/sub 2/3-x/Li/sub 3x/□/sub 1/3-2x/TiO₃ compounds with x=0.13 and 0.12 were prepared by slow cooling (x=0.13) and rapid quenching (x=0.12) into the liquid nitrogen after sintering at 1350℃ for 6 h. Their crystal structure has been determined by Rietveld refinement of both the powder neutron and X-ray diffraction data. From neutron diffraction data, we found that the main phase was not tetragonal (P4/mmm), but trigonal (R3cH). The refinement of neutron diffraction for the slow cooled samples were in a good agreement with a new model; a mixture of trigonal (R3cH, 45.7 wt％), tetragonal (p4/mmm, 37.0 wt％), and Li/sub 0.57/Ti/sub 0.86/O₂(pbnm, 17.2 wt%), but the quenched sample was found not to contain tetragonal (p4/mmm). X-ray diffraction data couldn't be well fitted because of the Poor scattering factor of lithium ions and the similar reflection patterns among trigonal (R3cH), tetragonal (p4/mmm), and cubic (Pm3m). We also knew that one transport bottlenecks is destroyed by one La vacancy in the case of trigonal (R3cH).

• Journal of the Mineralogical Society of Korea
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• v.21 no.2
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• pp.201-208
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• 2008

Ceria ($CeO_2$) becomes one of important functional nanomaterials and a key abrasive material for chemical-mechanical planarization (CMP) of advanced integrated circuits in silicon semi-conductor technology. Two synthetic crystalline ceria (RT735, RT835) are studied by the Rietveld structural refinement to determine crystallite size and microstrain. Rietveld indices of RT735 and RT835 indicate good fitting with $R_p(%)=8.50$, 8.34; $R_{wp}(%)=13.4$, 13.5; $R_{exp}(%)=11.3$, 11.5; $R_B(%)=2.21$, 2.36; S(GofF: Goodness of fit)=1.2, 1.2, respectively. $CeO_2$ with space group Fm3m show a=5.41074(2), 5.41130(6) ${\AA}$, V=158.406(1), 158.455(3)${\AA}^3$ in dimension. Detailed Rietveld refinement reveals that crystallite size and microstrain are 37.42(1) nm, 0.0026 (RT735) and 72.80(2) nm, 0.0013 (RT835), respectively. It also shows that crystallite size and microstrain of ceria are inversely proportional to each other.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.14 no.1
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• pp.48-53
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• 2001

The crystal structure of ZnS fabricated by gas-liquid phase reaction was refined by the Rietveld program using X-ray diffraction data. The R-weighted pattern (R$\sub$wp/) of ZnS powder was 10.85%. The fraction of HCP phase was closely related with extra amount of H$_2$S gas. The lattice parameters and crystalline size were changed by the relative ratio of multi-phase. The luminescence property of ZnS:Cu, Al green phosphors prepared by conventional methods was good in the range of 91∼94% and 150∼190${\AA}$, respectively. According to the maximum entropy electron density(MEED) methods, any defects in (001) plane of cubic phase were not found. We suggest that both the Rietveld and maximum entropy density methods may be useful tools for studying luminescence mechanism of other phosphors materials.

• Journal of the Korean Ceramic Society
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• v.35 no.10
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• pp.1113-1119
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• 1998

Crystal structure of needle-shaped maghemite(${\gamma}$-{{{{ { {Fe }_{2 }O }_{3 } }}) has been studied by the Rieveld analysis of powder X-ray diffraction patterns. The tetragonal space group P41,.3212 and cubic space group P41,.32 have been have been used for the refinement of X-ray diffraction patterns. The crystal system of maghemite is closed to tetragonal more than cubic. The tetragonal lattice parameters are a=8.3460$\AA$ and c=25.034$\AA$ The standard X-ray diffraction pattern of the tetragonal maghemite analyzed with space group P41,.3212 is proposed.

• Journal of the Mineralogical Society of Korea
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• v.22 no.1
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• pp.63-72
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• 2009

Carbon-coated lithium iron phosphate ($LiFePO_4/C$) composites are synthesized by the modified mechanical activation method (modified MA process) and studied by the Rietveld structural refinement. Rietveld indices of $LiFePO_4/C$ indicate good fitting with $R_p=8.14%,\;R_{wp}=11.1%,\;R_{exp}=9.09%,\;R_B=3.88%$, and S (GofF, Goodness of fit) = 1.2, respectively. $LiFePO_4/C$ with a space group Pnma shows a = 10.3229(3)${\AA}$, b = 6.0052(2) ${\AA}$, c = 4.6939(1) ${\AA}$, and V = 290.98(1) ${\AA}^3$ in dimension, indicating good agreements with those of previous works. Synthetic powders are nano-sized ($65{\sim}90nm$) homogeneous particles with high purity. Thus the modified MA method will be an efficient process to get a high quality cathode material for commercial lithium batteries.

• Korean Journal of Materials Research
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• v.6 no.5
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• pp.504-514
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• 1996

고상반응법과 sol-gel법으로 제조된 NASICON의 상온과 25$0^{\circ}C$에서의 X선 회절 데이터를 리트벨트 분석을 행하였다. monoclinic에서 rhombohedral로 상전이가 일어나도 원자들의 변위는 매우 작았다. 이들 상간의 ZrO6 팔면체와 Si(P)O4 사면체고 구성된 골격은 다소 다르게 나타남으로 인하여 Na 이온의 자리도 변하였다. 이들 방법으로 제조된 NASICON은 Zr이 부족한 비화학양론 화학식, Na 1+x+4yZr2-xSixP3-xO12으로 표현될 수 있었다. 제조법에 따라 Na 이온들의 자리 점유율이 변화하였다. 상온에서는 Na(1)과 Na(3)자리의 자리 점유율의 합이 거의 1에 가까웠으나, 25$0^{\circ}C$에서는 Na(1)과 mid Na 자리를 단위 화학식 당 한 개를 약간 상회하는 Na 이온이 점유하였다. 상온과 25$0^{\circ}C$에서의 Na 이온의 이동 경로가 다름을 알 수 있었다. 또한 25$0^{\circ}C$에서는 Na(1)자리와 Na(2)자리 사이에 mid Na가 존재하며, 이 자리가 Na 이온의 이동에 중요한 역할을 함을 알 수 있었다.