Materials Data on CaP(H2O3)2 by Materials Project

CaP(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaP(H2O3)2 sheets oriented in the (0, 1, 0) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.67 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one P atom.

CaP(H₂O₃)₂晶体属单斜晶系C2/c空间群。该结构为二维结构，包含两片沿(0,1,0)晶向排布的CaP(H₂O₃)₂晶层。钙原子采取八配位几何构型，与8个氧原子成键，Ca—O键的键长分布范围为2.37~2.67 Å。磷原子采取四面体配位几何构型，与4个氧原子成键，所有P—O键长均为1.55 Å。体系存在两类不等价氢原子位点：第一类氢原子以单键配位几何与1个氧原子成键，H—O键长为0.99 Å；第二类氢原子同样以单键配位几何与1个氧原子成键，H—O键长为0.99 Å。此外存在三类不等价氧原子位点：第一类氧原子处于畸变的类水配位环境中，与1个钙原子和2个氢原子成键；第二类氧原子采取畸变单键配位几何，与1个钙原子和1个磷原子成键；第三类氧原子以1配位几何构型，与2个等价钙原子和1个磷原子成键。