Materials Data on Mn3FeCo2P3 by Materials Project

Abstract

Mn3FeCo2P3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the second Mn site, Mn is bonded in a 5-coordinate geometry to two Fe, four Co, and five P atoms. Both Mn–Fe bond lengths are 2.72 Å. There are two shorter (2.66 Å) and two longer (2.69 Å) Mn–Co bond lengths. There are a spread of Mn–P bond distances ranging from 2.43–2.53 Å. In the third Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the fourth Mn site, Mn is bonded in a 5-coordinate geometry to one Fe, five Co, and five P atoms. The Mn–Fe bond length is 2.71 Å. There are a spread of Mn–Co bond distances ranging from 2.67–2.72 Å. There are a spread of Mn–P bond distances ranging from 2.44–2.52 Å. In the fifth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the sixth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.53 Å. In the seventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.51 Å. In the eighth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.53 Å. In the ninth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.53 Å. In the tenth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.51 Å. In the eleventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.52 Å. In the twelfth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to one Mn and four P atoms to form distorted corner-sharing FeMnP4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.24 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to one Mn and four P atoms to form distorted corner-sharing FeMnP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.23 Å. In the third Fe site, Fe is bonded to four P atoms to form distorted corner-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.23 Å. In the fourth Fe site, Fe is bonded to one Mn and four P atoms to form distorted corner-sharing FeMnP4 tetrahedra. There are three shorter (2.20 Å) and one longer (2.24 Å) Fe–P bond lengths. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to one Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. In the third Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.19–2.25 Å. In the fourth Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.19–2.25 Å. In the fifth Co site, Co is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Co–P bond distances ranging from 2.18–2.24 Å. In the sixth Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. In the seventh Co site, Co is bonded in a 4-coordinate geometry to two equivalent Mn and four P atoms. There are a spread of Co–P bond distances ranging from 2.19–2.25 Å. In the eighth Co site, Co is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.24 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Mn, two Fe, and two equivalent Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to five Mn, two Fe, and two equivalent Co atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to five Mn, one Fe, and three Co atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to five Mn and four Co atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to five Mn, two equivalent Fe, and two Co atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to five Mn and four Co atoms.