Materials Data on Er3FeB7 by Materials Project

Abstract

Er3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Er–B bond distances ranging from 2.59–2.69 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Er–B bond distances ranging from 2.61–2.66 Å. Fe is bonded in a 10-coordinate geometry to ten B atoms. All Fe–B bond lengths are 2.26 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Er and three B atoms. There is one shorter (1.88 Å) and two longer (1.94 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four Er, two equivalent Fe, and three B atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Er, two equivalent Fe, and three B atoms. There is one shorter (1.71 Å) and one longer (1.93 Å) B–B bond length. In the fourth B site, B is bonded in a 2-coordinate geometry to four equivalent Er, two equivalent Fe, and two equivalent B atoms.