Materials Data on Mn3NiP2 by Materials Project

Abstract

Mn3NiP2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Ni and four P atoms to form a mixture of distorted edge and corner-sharing MnNi2P4 tetrahedra. Both Mn–Ni bond lengths are 2.57 Å. There are a spread of Mn–P bond distances ranging from 2.21–2.25 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two equivalent Ni and five P atoms. There are one shorter (2.75 Å) and one longer (2.84 Å) Mn–Ni bond lengths. There are a spread of Mn–P bond distances ranging from 2.38–2.52 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Ni and five P atoms. There are two shorter (2.65 Å) and two longer (2.71 Å) Mn–Ni bond lengths. There are a spread of Mn–P bond distances ranging from 2.47–2.54 Å. Ni is bonded in a 12-coordinate geometry to eight Mn and four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.29 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to seven Mn and two equivalent Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Mn and two equivalent Ni atoms.