Materials Data on KSiO3 by Materials Project

KSiO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.85–3.14 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.66–3.18 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.66 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two K and two Si atoms. In the third O site, O is bonded in a distorted single-bond geometry to four K and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one Si atom.

KSiO₃结晶于正交晶系（orthorhombic）Cmce空间群（space group），其晶体结构为三维骨架结构。该晶体结构中存在两类不等价的钾位点：在第一类钾位点中，钾原子以六配位几何构型（coordinate geometry）与六个氧原子配位，K–O键长（bond distances）分布范围为2.85~3.14 Å。在第二类钾位点中，钾原子以八配位几何构型与八个氧原子配位，K–O键长分布范围为2.66~3.18 Å。
该晶体结构中存在两类不等价的硅位点：在第一类硅位点中，硅原子与四个氧原子结合形成共顶共享（corner-sharing）的SiO₄四面体（SiO₄ tetrahedra），其中包含两条较短的Si–O键（键长1.62 Å）与两条较长的Si–O键（键长1.66 Å）。在第二类硅位点中，硅原子与四个氧原子结合形成共顶共享的SiO₄四面体，其中包含两条较短的Si–O键（键长1.61 Å）与两条较长的Si–O键（键长1.66 Å）。
该晶体结构中存在四类不等价的氧位点：在第一类氧位点中，氧原子以畸变单键几何构型（distorted single-bond geometry）与两个等价的钾原子及一个硅原子成键。在第二类氧位点中，氧原子以畸变150°弯折几何构型（distorted bent 150 degrees geometry）与两个钾原子及两个硅原子成键。在第三类氧位点中，氧原子以畸变单键几何构型与四个钾原子及一个硅原子成键。在第四类氧位点中，氧原子以一配位几何构型（1-coordinate geometry）与两个钾原子及一个硅原子成键。