Materials Data on KSbC6Br5 by Materials Project

KSbBr5(C)6 crystallizes in the orthorhombic P2_12_12 space group. The structure is two-dimensional and consists of two benzene molecules and one KSbBr5 sheet oriented in the (0, 0, 1) direction. In the KSbBr5 sheet, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.46–3.75 Å. Sb3+ is bonded in a square pyramidal geometry to five Br1- atoms. There are a spread of Sb–Br bond distances ranging from 2.61–2.69 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing BrK4Sb square pyramids. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to one K1+ and one Sb3+ atom.

KSbBr₅(C)₆晶体属于正交晶系（orthorhombic）P2₁2₁2空间群（space group）。该结构为二维结构，由两个苯分子与一片沿(0,0,1)方向取向的KSbBr₅层构成。在KSbBr₅层中，+1价钾离子（K⁺）以八配位几何构型与8个-1价溴离子（Br⁻）成键，K–Br键的键长分布范围为3.46~3.75埃（Å）。+3价锑离子（Sb³⁺）以四方锥配位几何构型与5个Br⁻成键，Sb–Br键的键长分布范围为2.61~2.69埃。该体系存在3个不等价的Br⁻位点：在第一个Br⁻位点中，Br⁻与4个等价的K⁺及1个Sb³⁺成键，形成兼具畸变边共享与角共享特征的BrK₄Sb四方锥结构单元；在第二个Br⁻位点中，Br⁻以畸变的类水配位几何分别与1个K⁺和1个Sb³⁺成键；在第三个Br⁻位点中，Br⁻同样以畸变的类水配位几何分别与1个K⁺和1个Sb³⁺成键。