Materials Data on Fe9B4Ir3 by Materials Project

Abstract

Fe9Ir3B4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.07–2.44 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.42 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.36 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.11–2.37 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Fe–B bond distances ranging from 2.14–2.58 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ir–B bond distances ranging from 2.14–2.59 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ir–B bond distances ranging from 2.17–2.55 Å. In the third Ir site, Ir is bonded in a 2-coordinate geometry to three B atoms. There are a spread of Ir–B bond distances ranging from 2.14–2.57 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to seven Fe and two equivalent Ir atoms. In the second B site, B is bonded in a 9-coordinate geometry to eight Fe and one Ir atom. In the third B site, B is bonded in a 9-coordinate geometry to six Fe and three Ir atoms. In the fourth B site, B is bonded in a 9-coordinate geometry to six Fe and three Ir atoms.