Materials Data on TbB7Mo3 by Materials Project
TbMo3B7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 12-coordinate geometry to thirteen B+1.29- atoms. There are a spread of Tb–B bond distances ranging from 2.70–3.32 Å. There are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to twelve B+1.29- atoms to form face-sharing MoB12 cuboctahedra. There are a spread of Mo–B bond distances ranging from 2.35–2.55 Å. In the second Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.24–2.34 Å. In the third Mo2+ site, Mo2+ is bonded in a 9-coordinate geometry to nine B+1.29- atoms. There are a spread of Mo–B bond distances ranging from 2.25–2.36 Å. There are seven inequivalent B+1.29- sites. In the first B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to two equivalent Tb3+, five Mo2+, and two equivalent B+1.29- atoms. Both B–B bond lengths are 1.82 Å. In the second B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to one Tb3+, five Mo2+, and three B+1.29- atoms. There is two shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to two equivalent Tb3+, four Mo2+, and three B+1.29- atoms. The B–B bond length is 1.76 Å. In the fourth B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to one Tb3+, five Mo2+, and three B+1.29- atoms. Both B–B bond lengths are 1.81 Å. In the fifth B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to three equivalent Tb3+, three equivalent Mo2+, and three B+1.29- atoms. There is one shorter (1.77 Å) and two longer (1.82 Å) B–B bond length. In the sixth B+1.29- site, B+1.29- is bonded in a 9-coordinate geometry to two equivalent Tb3+, four Mo2+, and three B+1.29- atoms. In the seventh B+1.29- site, B+1.29- is bonded in a 3-coordinate geometry to two equivalent Tb3+, four Mo2+, and three B+1.29- atoms.