Materials Data on Cs5YO4 by Materials Project

Cs5YO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.94–3.16 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.32 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.34 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.70 Å. Y3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Y–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Y3+ atom. In the second O2- site, O2- is bonded to five Cs1+ and one Y3+ atom to form distorted corner-sharing OCs5Y octahedra. The corner-sharing octahedral tilt angles are 62°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Y3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Y3+ atom.

五铯四氧钇（Cs₅YO₄）以单斜晶系P2₁/c空间群结晶，其结构为三维骨架结构。该晶体包含5种不等价的铯正一价（Cs⁺）占位位点。在第一种Cs⁺位点中，Cs⁺以畸变矩形跷跷板状配位几何与4个氧负二价（O²⁻）原子成键，Cs–O键长分布范围为2.94~3.16 埃。
在第二种Cs⁺位点中，Cs⁺为4配位构型，与4个O²⁻原子成键，Cs–O键长分布范围为2.86~3.32 埃。
在第三种Cs⁺位点中，Cs⁺为4配位构型，与4个O²⁻原子成键，Cs–O键长分布范围为3.09~3.31 埃。
在第四种Cs⁺位点中，Cs⁺为4配位构型，与4个O²⁻原子成键，Cs–O键长分布范围为2.90~3.34 埃。
在第五种Cs⁺位点中，Cs⁺为4配位构型，与4个O²⁻原子成键，Cs–O键长分布范围为3.04~3.70 埃。
钇正三价（Y³⁺）采用四面体配位几何，与4个O²⁻原子成键，存在2条较短的Y–O键（键长2.16 埃）与2条较长的Y–O键（键长2.18 埃）。该晶体包含4种不等价的O²⁻占位位点。
在第一种O²⁻位点中，O²⁻为6配位构型，与5个Cs⁺和1个Y³⁺原子成键。
在第二种O²⁻位点中，O²⁻与5个Cs⁺和1个Y³⁺原子成键，形成畸变的角共享OCs₅Y八面体，角共享八面体的倾斜角为62°。
在第三种O²⁻位点中，O²⁻为1配位构型，与5个Cs⁺和1个Y³⁺原子成键。
在第四种O²⁻位点中，O²⁻为1配位构型，与5个Cs⁺和1个Y³⁺原子成键。