Materials Data on Ti3Fe5P4 by Materials Project

Abstract

Ti3Fe5P4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.52–2.57 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.48–2.56 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to six Fe and five P atoms. There are a spread of Ti–Fe bond distances ranging from 2.68–2.81 Å. There are a spread of Ti–P bond distances ranging from 2.55–2.58 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.33 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ti and four P atoms. There are two shorter (2.23 Å) and two longer (2.27 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded to one Ti and four P atoms to form distorted corner-sharing FeTiP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.24 Å. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to one Ti and four P atoms. There are a spread of Fe–P bond distances ranging from 2.19–2.29 Å. In the fifth 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 2.41–2.53 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five Ti and four Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ti and five Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Ti and six Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to three Ti and six Fe atoms.