Materials Data on MnFe3P2 by Materials Project

Abstract

MnFe3P2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are two shorter (2.62 Å) and four longer (2.70 Å) Mn–Fe bond lengths. There are a spread of Mn–P bond distances ranging from 2.44–2.48 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Mn–Fe bond distances ranging from 2.61–2.72 Å. There are one shorter (2.45 Å) and four longer (2.46 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Mn–Fe bond distances ranging from 2.62–2.73 Å. There are three shorter (2.46 Å) and two longer (2.48 Å) Mn–P bond lengths. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.38 Å) and four longer (2.46 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.41–2.47 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.35–2.46 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn and four P atoms. There are three shorter (2.24 Å) and one longer (2.25 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are two shorter (2.23 Å) and two longer (2.24 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn and four P atoms. There are a spread of Fe–P bond distances ranging from 2.24–2.27 Å. In the seventh Fe site, Fe is bonded to two equivalent Mn and four P atoms to form distorted edge-sharing FeMn2P4 tetrahedra. There are one shorter (2.22 Å) and three longer (2.24 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn and four P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.31 Å. In the ninth Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Fe–P bond distances ranging from 2.23–2.27 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Mn and five Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Mn and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Mn and five Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Mn and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two Mn and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to one Mn and eight Fe atoms.