Materials Data on ThB4Mo by Materials Project

Abstract

ThMoB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th4+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Th–B bond distances ranging from 2.78–2.88 Å. Mo2+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Mo–B bond distances ranging from 2.41–2.45 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to two equivalent Th4+, four equivalent Mo2+, and three B+1.50- atoms. There is one shorter (1.74 Å) and two longer (1.78 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Th4+, two equivalent Mo2+, and three B+1.50- atoms. There is two shorter (1.88 Å) and one longer (1.94 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Th4+, two equivalent Mo2+, and three B+1.50- atoms. The B–B bond length is 1.86 Å.