Materials Data on Mn3Fe9P4 by Materials Project

Abstract

Mn3Fe9P4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to two Fe and two P atoms. There are one shorter (2.52 Å) and one longer (2.75 Å) Mn–Fe bond lengths. There are one shorter (2.30 Å) and one longer (2.35 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded in a 2-coordinate geometry to two Fe and two P atoms. There are one shorter (2.52 Å) and one longer (2.78 Å) Mn–Fe bond lengths. There are one shorter (2.30 Å) and one longer (2.35 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three Fe and two P atoms. There are a spread of Mn–Fe bond distances ranging from 2.39–2.63 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Mn–P bond lengths. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to one Mn, one Fe, and two P atoms. The Fe–Fe bond length is 2.73 Å. There are one shorter (2.28 Å) and one longer (2.35 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Fe–P bond distances ranging from 2.28–2.31 Å. In the third Fe site, Fe is bonded in a 4-coordinate geometry to one Fe and four P atoms. The Fe–Fe bond length is 2.49 Å. There are a spread of Fe–P bond distances ranging from 2.29–2.31 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Fe and four P atoms. The Fe–Fe bond length is 2.62 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.31 Å. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to one Fe and four P atoms. The Fe–Fe bond length is 2.56 Å. There are a spread of Fe–P bond distances ranging from 2.28–2.31 Å. In the sixth Fe site, Fe is bonded in a 4-coordinate geometry to one Mn and three P atoms. There are a spread of Fe–P bond distances ranging from 2.24–2.38 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to one Mn and three P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.38 Å. In the eighth Fe site, Fe is bonded in a 4-coordinate geometry to four Mn, six Fe, and three P atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Fe–Fe bond lengths. There are a spread of Fe–P bond distances ranging from 2.24–2.40 Å. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to two equivalent Fe and three P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.41 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to one Mn and eight Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two Mn and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two Mn and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to one Mn and eight Fe atoms.