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Synthesis, crystal structures, and electronic properties of one dimensional Ba9Sn3(Te1−xSex)15 (x = 0–1)
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2017-06-20 00:00:00 , DOI: 10.1039/c7qi00219j Jun Zhang 1, 2, 3, 4, 5 , Rui Su 5, 6, 7 , Xiancheng Wang 1, 2, 3, 4, 5 , Wenmin Li 1, 2, 3, 4, 5 , Jianfa Zhao 1, 2, 3, 4, 5 , Zheng Deng 1, 2, 3, 4, 5 , Sijia Zhang 1, 2, 3, 4, 5 , Shaomin Feng 1, 2, 3, 4, 5 , Qingqing Liu 1, 2, 3, 4, 5 , Huaizhou Zhao 1, 2, 3, 4, 5 , Pengfei Guan 5, 6, 7 , Changqing Jin 1, 2, 3, 4, 5
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2017-06-20 00:00:00 , DOI: 10.1039/c7qi00219j Jun Zhang 1, 2, 3, 4, 5 , Rui Su 5, 6, 7 , Xiancheng Wang 1, 2, 3, 4, 5 , Wenmin Li 1, 2, 3, 4, 5 , Jianfa Zhao 1, 2, 3, 4, 5 , Zheng Deng 1, 2, 3, 4, 5 , Sijia Zhang 1, 2, 3, 4, 5 , Shaomin Feng 1, 2, 3, 4, 5 , Qingqing Liu 1, 2, 3, 4, 5 , Huaizhou Zhao 1, 2, 3, 4, 5 , Pengfei Guan 5, 6, 7 , Changqing Jin 1, 2, 3, 4, 5
Affiliation
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In this work, the Ba9Sn3Te15 compound has been synthesized for the first time under high pressure and high temperature conditions. Single-crystal X-ray diffraction analysis shows that Ba9Sn3Te15 crystallizes into a hexagonal structure with a space group of P![[6 with combining macron]](http://www.rsc.org/images/entities/char_0036_0304.gif)
c2 (188) and lattice parameters of a = b = 10.2403(1) Å, and c = 20.7720(2) Å. The crystal structure contains trimeric one-dimensional chains with face-sharing SnTe6 octahedrons stacked along the c-axis. These chains are arranged in a triangular lattice in the ab plane. The energy dispersive X-ray spectroscopy measurement for a single crystal of Ba9Sn3Te15 shows approximately 6% vacancies on the Sn sites. The anion Te can be substituted by Se to form Ba9Sn3(Te1−xSex)15 with x = 0–1. The resistivity and Seebeck coefficient measurements were performed. Ba9Sn3Te15 behaves similar to a semiconductor with a band gap of approximately 24 meV. When Se is doped, the resistivity increases and the band gap is enhanced to 508 meV for x = 1. The Seebeck coefficient ranges from 31 μV K−1 to 90.7 μV K−1. Ab initio calculations were also performed to study the density of states and band structures for Ba9Sn3Te15 and Ba9Sn3Se15.
中文翻译：
一维Ba 9 Sn 3（Te 1- x Se x）15（x = 0–1）的合成，晶体结构和电子性质
在这项工作中，Ba 9 Sn 3 Te 15化合物是在高压和高温条件下首次合成的。X射线单晶衍射分析表明，Ba 9 Sn 3 Te 15结晶为六方结构，其空间群为Pc 2（188），晶格参数为a = b = 10.2403（1）Å，c = 20.7720 （2）Å。晶体结构包含三聚一维链，这些链具有沿c轴堆叠的面共享SnTe 6八面体。这些链条排列成三角形格子Ab飞机。Ba 9 Sn 3 Te 15单晶的能量色散X射线光谱测量显示在Sn位点上大约有6％的空位。TE能够由硒被取代的阴离子形成的Ba 9的Sn 3（TE 1- X硒X）15与X = 0-1。进行了电阻率和塞贝克系数的测量。Ba 9 Sn 3 Te 15的行为类似于带隙约为24 meV的半导体。掺杂硒后，电阻率增加，并且带隙对于x增大到508 meV塞贝克系数的范围为31μVK -1至90.7μVK -1。还进行了从头算的计算，以研究Ba 9 Sn 3 Te 15和Ba 9 Sn 3 Se 15的态密度和能带结构。
更新日期：2017-08-08
c2 (188) and lattice parameters of a = b = 10.2403(1) Å, and c = 20.7720(2) Å. The crystal structure contains trimeric one-dimensional chains with face-sharing SnTe6 octahedrons stacked along the c-axis. These chains are arranged in a triangular lattice in the ab plane. The energy dispersive X-ray spectroscopy measurement for a single crystal of Ba9Sn3Te15 shows approximately 6% vacancies on the Sn sites. The anion Te can be substituted by Se to form Ba9Sn3(Te1−xSex)15 with x = 0–1. The resistivity and Seebeck coefficient measurements were performed. Ba9Sn3Te15 behaves similar to a semiconductor with a band gap of approximately 24 meV. When Se is doped, the resistivity increases and the band gap is enhanced to 508 meV for x = 1. The Seebeck coefficient ranges from 31 μV K−1 to 90.7 μV K−1. Ab initio calculations were also performed to study the density of states and band structures for Ba9Sn3Te15 and Ba9Sn3Se15.
中文翻译：
一维Ba 9 Sn 3（Te 1- x Se x）15（x = 0–1）的合成，晶体结构和电子性质
在这项工作中，Ba 9 Sn 3 Te 15化合物是在高压和高温条件下首次合成的。X射线单晶衍射分析表明，Ba 9 Sn 3 Te 15结晶为六方结构，其空间群为P
c 2（188），晶格参数为a = b = 10.2403（1）Å，c = 20.7720 （2）Å。晶体结构包含三聚一维链，这些链具有沿c轴堆叠的面共享SnTe 6八面体。这些链条排列成三角形格子Ab飞机。Ba 9 Sn 3 Te 15单晶的能量色散X射线光谱测量显示在Sn位点上大约有6％的空位。TE能够由硒被取代的阴离子形成的Ba 9的Sn 3（TE 1- X硒X）15与X = 0-1。进行了电阻率和塞贝克系数的测量。Ba 9 Sn 3 Te 15的行为类似于带隙约为24 meV的半导体。掺杂硒后，电阻率增加，并且带隙对于x增大到508 meV塞贝克系数的范围为31μVK -1至90.7μVK -1。还进行了从头算的计算，以研究Ba 9 Sn 3 Te 15和Ba 9 Sn 3 Se 15的态密度和能带结构。
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