Materials Data on Y3FeB7 by Materials Project
Y3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to ten B atoms. There are a spread of Y–B bond distances ranging from 2.62–2.68 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Y–B bond distances ranging from 2.61–2.72 Å. Fe is bonded in a 10-coordinate geometry to ten B atoms. There are two shorter (2.26 Å) and eight longer (2.27 Å) Fe–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four equivalent Y, two equivalent Fe, and two equivalent B atoms. Both B–B bond lengths are 1.71 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Y, two equivalent Fe, and three B atoms. There is one shorter (1.77 Å) and one longer (1.96 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four Y, two equivalent Fe, and three B atoms. There is one shorter (1.80 Å) and one longer (1.90 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to six Y and three B atoms. Both B–B bond lengths are 1.95 Å.