Materials Data on CsP(HO2)2 by Materials Project

CsH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.32 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.58 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom.

二氢磷酸铯（CsH₂PO₄）结晶于单斜晶系P2₁/c空间群，其结构为三维骨架结构。Cs⁺以四配位构型与四个O²-离子成键，Cs-O键长分布范围为3.14~3.32 Å。P⁵+以四面体配位构型与四个O²-离子成键，P-O键长分布范围为1.52~1.60 Å。存在两个不等价的H⁺位点：在第一个H⁺位点中，H⁺以畸变直线型配位与两个O²-离子成键，其H-O键长分别为1.01 Å（较短）和1.58 Å（较长）；在第二个H⁺位点中，H⁺以直线型配位与两个O²-离子成键，其H-O键长分别为1.05 Å（较短）和1.48 Å（较长）。存在四个不等价的O²-位点：在第一个O²-位点中，O²-以二配位构型分别与1个Cs⁺、1个P⁵+和1个H⁺成键；在第二个O²-位点中，O²-以120°弯曲配位构型分别与1个Cs⁺、1个P⁵+和1个H⁺成键；在第三个O²-位点中，O²-以畸变120°弯曲配位构型分别与1个Cs⁺、1个P⁵+和1个H⁺成键；在第四个O²-位点中，O²-以畸变120°弯曲配位构型分别与1个Cs⁺、1个P⁵+和1个H⁺成键。