Materials Data on KInSe2 by Materials Project

KInSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.33–3.51 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.61–2.63 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two In3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two In3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent In3+ atoms.

KInSe₂ 结晶于单斜晶系C2/c空间群（monoclinic C2/c space group），其结构为三维网状结构。存在两个不等价的K⁺（K1+）位点：在第一个K⁺位点中，K⁺以六配位几何构型与六个Se²⁻（Se2-）原子配位，K–Se键长分布范围为3.33~3.51 Å；在第二个K⁺位点中，K⁺同样以六配位几何构型与六个Se²⁻原子配位，K–Se键长分布范围为3.40~3.58 Å。存在两个不等价的In³⁺（In3+）位点：在第一个In³⁺位点中，In³⁺与四个Se²⁻原子配位，形成共角InSe₄四面体（corner-sharing InSe4 tetrahedra），In–Se键长分布范围为2.61~2.63 Å；在第二个In³⁺位点中，In³⁺与四个Se²⁻原子配位，形成共角InSe₄四面体，In–Se键长分布范围为2.61~2.63 Å。存在五个不等价的Se²⁻（Se2-）位点：在第一个Se²⁻位点中，Se²⁻以六配位几何构型与四个K⁺和两个In³⁺原子配位；在第二个Se²⁻位点中，Se²⁻以矩形跷跷板型配位几何构型与两个K⁺和两个In³⁺原子配位；在第三个Se²⁻位点中，Se²⁻以六配位几何构型与四个K⁺和两个等价的In³⁺原子配位；在第四个Se²⁻位点中，Se²⁻以矩形跷跷板型配位几何构型与两个K⁺和两个In³⁺原子配位；在第五个Se²⁻位点中，Se²⁻以六配位几何构型与四个K⁺和两个等价的In³⁺原子配位。