Materials Data on PrNiP by Materials Project

PrNiP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing PrNi6P6 cuboctahedra. All Pr–Ni bond lengths are 3.08 Å. All Pr–P bond lengths are 3.07 Å. In the second Pr site, Pr is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of edge and face-sharing PrNi6P6 cuboctahedra. All Pr–Ni bond lengths are 3.06 Å. All Pr–P bond lengths are 3.07 Å. Ni is bonded in a distorted trigonal planar geometry to six Pr and three equivalent P atoms. All Ni–P bond lengths are 2.30 Å. P is bonded in a 3-coordinate geometry to six Pr and three equivalent Ni atoms.

PrNiP（磷化镨镍）为六方ω结构衍生晶体，结晶于六方晶系P6₃/mmc空间群。该结构为三维无限骨架结构。体系中存在两个不等价的镨（Pr）原子位点。在第一个镨位点中，镨原子与六个等价的镍原子及六个等价的磷原子成键，形成兼具边共享与面共享特征的PrNi₆P₆立方八面体配位多面体。所有Pr-Ni键长均为3.08埃（Å），所有Pr-P键长均为3.07埃（Å）。在第二个镨位点中，镨原子同样与六个等价的镍原子及六个等价的磷原子成键，形成兼具边共享与面共享特征的PrNi₆P₆立方八面体配位多面体。此位点下所有Pr-Ni键长均为3.06埃（Å），所有Pr-P键长均为3.07埃（Å）。镍原子以畸变三角平面配位几何构型，与六个镨原子及三个等价的磷原子成键，所有Ni-P键长均为2.30埃（Å）。磷原子以三配位几何构型，与六个镨原子及三个等价的镍原子成键。