Single-crystal structure refinements and Debye temperatures of Ir2S3 kashinite and Rh2S3 bowieite
Single-crystal structure refinements and Debye temperatures of Ir2S3 kashinite and Rh2S3 bowieite
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Ir2S3 kashinite 和 Rh2S3 Bowieite 的单晶结构细化和德拜温度
DOI：
10.1107/s2053229622009603
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发表时间：
2022
期刊：
影响因子：
--
通讯作者：
Sugiyama Kazumasa
中科院分区：
文献类型：
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作者：
Yoshiasa Akira;Kitahara Ginga;Tokuda Makoto;Ishimaru Satoko;Ono Shin-ichiro;Terai Kunihisa;Nakatsuka Akihiko;Sugiyama Kazumasa
采用化学输运方法，在真空石英玻璃管中生长了三硫化二Ir单晶和三硫化氢单晶，并用X-射线单晶衍射法测定了它们的晶体结构。这些化合物具有独特的倍半硫化物结构，其中面八面体对通过进一步的边和顶点共享连接成三维结构。Ir2S3和Rh2S3具有相似的晶胞参数和键长。Ir2S3中各原子的原子位移参数(MSD：均方位移)比Rh2S3中的小得多。Ir、S_1和S_2位的德拜温度(ΘD)分别为259、576和546 K，Rh、S_1和S_2位的德拜温度(MSD)分别为337、533和530 K。Ir2S3Kashinite的体德拜温度(576 K)被发现是许多已知硫化物的较高值之一。Rh_2S_3闪锌矿的体德拜温度(533 K)低于Ir_2S_3闪锌矿，后者是从地幔原始岩浆开始结晶的早期结晶序列。
Single crystals of Ir2S3 (diiridium trisulfide) and Rh2S3 (dirhodium trisulfide) were grown in evacuated silica-glass tubes using a chemical transport method and their crystal structures were determined by single-crystal X-ray diffraction analysis. These compounds have a unique sesquisulfide structure in which pairs of face-sharing octahedra are linked into a three-dimensional structure by further edge- and vertex-sharing. Ir2S3 and Rh2S3 had similar unit-cell parameters and bond distances. The atomic displacement parameter (MSD: mean-square displacement) of each atom in Ir2S3 was considerably smaller than that in Rh2S3. The Debye temperatures (ΘD) estimated from the observed MSDs for the Ir, S1 and S2 sites in Ir2S3 were 259, 576 and 546 K, respectively, and those for Rh, S1 and S2 in Rh2S3 were 337, 533 and 530 K, respectively. The bulk Debye temperature for Ir2S3 kashinite (576 K) was found to rank among the higher values reported for many known sulfides. The bulk Debye temperature for Rh2S3 bowieite (533 K) was lower than that for Ir2S3 kashinite, which crystallizes in the early sequences of mineral crystallization differentiation from the primitive magma in the Earth's mantle.