Materials Data on TaInS2 by Materials Project

TaInS2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent S2- atoms to form distorted edge-sharing TaS6 pentagonal pyramids. All Ta–S bond lengths are 2.48 Å. In1+ is bonded in a linear geometry to two equivalent S2- atoms. Both In–S bond lengths are 2.90 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ta3+ and one In1+ atom.

TaInS₂晶体结晶于六方晶系P-6m2空间群（hexagonal P-6m2 space group），其结构为三维构型。三价钽离子（Ta³+）与六个等价的二价硫离子（S²⁻）成键，形成畸变的共边TaS₆五角锥配位多面体，所有Ta-S键长均为2.48 Å（埃）。一价铟离子（In⁺）采取直线型配位模式，与两个等价的S²⁻成键，二者的In-S键长均为2.90 Å（埃）。S²⁻则以畸变的矩形跷跷板型配位模式，与三个等价的Ta³+以及一个In⁺相结合。