Crystal Structure of Lu₄Si₂O₇N₂ Analyzed by the Rietveld Method Using the Time‐of‐Flight Neutron Powder Diffraction Pattern.

Abstract

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Reaction Synthesis and Mechanical Properties ofLu4Si2O7N2

“…Also, refined cell parameters of a = 7.4251, b = 10.2728, c = 10.6650 Å, and β = 109.778° of Lu 4 Si 2 O 7 N 2 are obtained after the analysis of the XRD data. These cell parameters agree well with the previous experimental data reported in Ref., in which, the cell constants are reported as a = 7.4243, b = 10.2728, c = 10.6628 Å, and β = 109.773° at 297 K, respectively. The refined crystal structure of Lu 4 Si 2 O 7 N 2 is shown in Fig.…”

Low thermal conductivity of Lu4Si2O7N2: Theoretical and experimental studies

“…4 shows the comparison between observed Table 1 Calculated lattice parameters and total energy of the four possible structures of Lu 4 Si 2 O 7 N 2 , together with the experimental data for comparison. [13] and the theoretical results obtained from our first-principles calculation, which reveals the reliability of our theoretical results of crystal structure prediction.…”

“…[13] that Lu 4 Si 2 O 7 N 2 crystallizes in a monoclinic lattice, P2 1 /c (No. 14-1) space group, with cell parameters a …”

“…In Ref. [13], the crystal structure information including cell parameters, local structures and atomic positional parameters of this compound was investigated by Rietveld anal- Table 1 for comparison. It can be seen that for the four structures, the calculated lattice parameters deviate from the reference experimental data within 1.8%.…”

“…[13] was adopted as the initial input crystal structure. Both the cell constants and the exact internal atomic coordinates were optimized independently using the accurate total energy calculation, which had been successfully used in predicting the O/N crystal structure disorder in Y 4 Si 2 O 7 N 2 and Y 2 Si 3 O 3 N 4 recently [19], based on density functional theory (DFT) calculations using the CASTEP code [20].…”