Materials Data on Mn4NiSe5 by Materials Project
Mn4NiSe5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Mn–Se bond distances ranging from 2.39–3.04 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Mn–Se bond distances ranging from 2.44–3.21 Å. Ni2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.45 Å) Ni–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Mn2+ and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing SeMn4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Mn2+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing SeMn4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.