Materials Data on NdP3(HO2)6 by Materials Project

NdP3(HO2)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.48 Å) and three longer (2.66 Å) Nd–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two equivalent H1+ atoms.

NdP₃(HO₂)₆ 晶体属于六方晶系（hexagonal）P-6空间群，其结构呈三维特征。Nd³⁺以九配位几何构型与九个O²⁻原子键合，包含六根较短（2.48 Å）和三根较长（2.66 Å）的Nd–O键；P⁵⁺与四个O²⁻原子键合形成共顶点连接的PO₄四面体，P–O键长分布于1.50–1.62 Å范围内；H¹⁺以单键几何构型与一个O²⁻原子键合，键长为0.98 Å。该结构存在三种不等价的O²⁻位点：第一个位点的O²⁻以150°弯曲构型与两个等价P⁵⁺原子键合；第二个位点的O²⁻以扭曲的150°弯曲构型与一个Nd³⁺原子和一个P⁵⁺原子键合；第三个位点的O²⁻以类水几何构型与一个Nd³⁺原子和两个等价H¹⁺原子键合。