Materials Data on KBiS2 by Materials Project

KBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to six S2- atoms to form KS6 octahedra that share corners with six equivalent KS6 octahedra, edges with four equivalent KS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (3.01 Å) K–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent KS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.90 Å) and four longer (3.01 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SK2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent K1+ and two equivalent Bi3+ atoms to form SK4Bi2 octahedra that share corners with six equivalent SK4Bi2 octahedra and edges with twelve SK2Bi4 octahedra. The corner-sharing octahedral tilt angles are 0°.

KBiS₂具有类卡斯韦尔银铋矿（Caswellsilverite）的晶体结构，结晶于四方晶系P4/mmm空间群。其结构为三维结构。钾阳离子（K⁺）与六个硫阴离子（S²⁻）配位形成KS₆八面体，该八面体与六个等价的KS₆八面体共享顶点，与四个等价的KS₆八面体共享棱，同时与八个等价的BiS₆八面体共享棱。共顶八面体倾斜角为0°。K–S键长分为两组：两个较短键长（2.90 Å）与四个较长键长（3.01 Å）。铋阳离子（Bi³+）与六个硫阴离子（S²⁻）配位形成BiS₆八面体，该八面体与六个等价的BiS₆八面体共享顶点，与四个等价的BiS₆八面体共享棱，同时与八个等价的KS₆八面体共享棱，共顶八面体倾斜角为0°。Bi–S键长同样分为两组：两个较短键长（2.90 Å）与四个较长键长（3.01 Å）。该结构中存在两个不等价的S²⁻晶位。在第一个S²⁻晶位中，S²⁻与两个等价的K⁺及四个等价的Bi³+配位，形成兼具棱共享与顶点共享的SK₂Bi₄八面体，其共顶八面体倾斜角为0°。在第二个S²⁻晶位中，S²⁻与四个等价的K⁺及两个等价的Bi³+配位形成SK₄Bi₂八面体，该八面体与六个等价的SK₄Bi₂八面体共享顶点，与十二个SK₂Bi₄八面体共享棱，其共顶八面体倾斜角为0°。