Materials Data on Tb3FeB7 by Materials Project
Tb3FeB7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 11-coordinate geometry to eleven B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.62–2.73 Å. In the second Tb4+ site, Tb4+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are a spread of Tb–B bond distances ranging from 2.64–2.68 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+2.14- atoms. There are six shorter (2.27 Å) and four longer (2.28 Å) Fe–B bond lengths. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent Tb4+, two equivalent Fe3+, and two equivalent B+2.14- atoms. Both B–B bond lengths are 1.71 Å. In the second B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to six Tb4+ and three B+2.14- atoms. There is one shorter (1.91 Å) and two longer (1.96 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four Tb4+, two equivalent Fe3+, and three B+2.14- atoms. There is one shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. In the fourth B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent Tb4+, two equivalent Fe3+, and three B+2.14- atoms. The B–B bond length is 1.99 Å.