Materials Data on In5CuSe8 by Materials Project
收藏DataCite Commons2021-02-04 更新2025-04-09 收录
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https://www.osti.gov/servlets/purl/1753892/
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资源简介：
CuIn5Se8 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with eight equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with six InSe4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.70 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form corner-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.64 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent In3+ atoms.
提供机构：
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
创建时间：
2020-12-30
