Materials Data on Ni3P4(NO8)2 by Materials Project

Ni3P4(NO8)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ni3P4(NO8)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.11 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.13 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. N1+ is bonded in a distorted single-bond geometry to one O2- atom. The N–O bond length is 1.43 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one P5+ and one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Ni+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni+3.33+ and one P5+ atom.

Ni₃P₄(NO₈)₂晶体属于单斜晶系P2₁/c空间群。该材料为二维结构，包含1片沿(0,0,1)晶向取向的Ni₃P₄(NO₈)₂片层。体系中存在2个不等价的Ni⁺3.33+晶位。在第一个Ni⁺3.33+晶位中，Ni⁺3.33+与6个O²-离子配位形成NiO₆八面体，该八面体与6个PO₄四面体共顶点，同时与2个等价的NiO₆八面体共边。Ni–O键的键长分布范围为2.05~2.11 Å。在第二个Ni⁺3.33+晶位中，Ni⁺3.33+与6个O²-离子配位形成NiO₆八面体，该八面体与5个PO₄四面体共顶点，同时与2个NiO₆八面体共边。Ni–O键的键长分布范围为1.90~2.13 Å。体系中存在2个不等价的P⁺5+晶位。在第一个P⁺5+晶位中，P⁺5+与4个O²-离子配位形成PO₄四面体，该四面体与5个NiO₆八面体共顶点，同时与1个PO₄四面体形成角-角共享。共顶点八面体的倾斜角范围为39°~61°。P–O键的键长分布范围为1.51~1.63 Å。在第二个P⁺5+晶位中，P⁺5+与4个O²-离子配位形成PO₄四面体，该四面体与3个NiO₆八面体共顶点，同时与1个PO₄四面体形成角-角共享。共顶点八面体的倾斜角范围为45°~61°。P–O键的键长分布范围为1.50~1.62 Å。N⁺1+离子以畸变单键配位几何与1个O²-离子成键，N–O键长为1.43 Å。体系中存在8个不等价的O²-晶位。在第一个O²-晶位中，O²-以120°弯折配位几何与2个P⁺5+离子成键。在第二个O²-晶位中，O²-以类水配位几何与1个P⁺5+和1个N⁺1+离子成键。在第三个O²-晶位中，O²-以单键配位几何与1个Ni⁺3.33+离子成键。在第四个O²-晶位中，O²-以120°弯折配位几何与1个Ni⁺3.33+和1个P⁺5+离子成键。在第五个O²-晶位中，O²-以三配位几何与2个Ni⁺3.33+和1个P⁺5+离子成键。在第六个O²-晶位中，O²-以畸变120°弯折配位几何与1个Ni⁺3.33+和1个P⁺5+离子成键。在第七个O²-晶位中，O²-以畸变三角平面配位几何与2个等价的Ni⁺3.33+和1个P⁺5+离子成键。在第八个O²-晶位中，O²-以三配位几何与2个Ni⁺3.33+和1个P⁺5+离子成键。

搜集汇总

背景与挑战

背景概述

该数据集描述了Ni3P4(NO8)2的材料结构数据，该材料结晶于单斜晶系P2_1/c空间群，具有二维片层结构。关键特征包括：存在不等价的Ni和P原子位点，形成NiO6八面体和PO4四面体，通过共享角和边连接，以及详细的原子间键长和几何构型信息。