Materials Data on Mn2NiO4 by Materials Project

NiMn2O4 is Spinel structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. Ni4+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ni–O bond distances ranging from 1.98–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the second O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Ni4+ atom. In the fourth O2- site, O2- is bonded to three Mn2+ and one Ni4+ atom to form a mixture of distorted edge and corner-sharing OMn3Ni trigonal pyramids.

四氧化二锰镍（NiMn₂O₄）具有尖晶石（Spinel）型晶体结构，结晶于单斜晶系Cc空间群（monoclinic Cc space group），其晶体结构为三维网状。体系中存在两个不等价的二价锰（Mn²+）位点。在第一个Mn²+位点中，Mn²+与六个氧（O²-）离子配位形成MnO₆八面体（MnO6 octahedra），该八面体与六个等价的NiO₄四面体（NiO4 tetrahedra）共享顶点，同时与六个MnO₆八面体共享棱边；Mn-O键的键长分布范围为1.96~2.32 Å。在第二个Mn²+位点中，Mn²+同样与六个O²-离子配位形成MnO₆八面体，该八面体与六个等价的NiO₄四面体共享顶点，且与六个MnO₆八面体共享棱边；其Mn-O键长分布范围为1.96~2.31 Å。四价镍（Ni⁴+）与四个O²-离子配位形成NiO₄四面体，该四面体与十二个MnO₆八面体共享顶点；共顶点八面体的倾斜角范围为56°~59°，Ni-O键的键长分布范围为1.98~2.01 Å。体系中存在四个不等价的O²-位点：在第一个O²-位点中，O²-与三个Mn²+和一个Ni⁴+配位，呈现畸变的矩形跷跷板型配位几何；在第二个O²-位点中，O²-与三个Mn²+和一个Ni⁴+配位，形成兼具畸变棱共享与顶点共享的OMn₃Ni三角锥（trigonal pyramids）结构；在第三个O²-位点中，O²-与三个Mn²+和一个Ni⁴+配位，同样呈现畸变的矩形跷跷板型配位几何；在第四个O²-位点中，O²-与三个Mn²+和一个Ni⁴+配位，形成兼具畸变棱共享与顶点共享的OMn₃Ni三角锥结构。

搜集汇总

背景与挑战

背景概述

该数据集提供了Mn2NiO4（NiMn2O4）的晶体结构数据，材料具有Spinel结构并结晶于单斜晶系Cc空间群，形成三维网络。关键信息包括Mn2+和Ni4+原子通过MnO6八面体和NiO4四面体键合，共享角和边，并详细描述了键距范围及O2-原子的几何构型，为材料科学研究提供了基础结构参数。