Materials Data on ThReB4 by Materials Project

ThReB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 2-coordinate geometry to four equivalent Re and fourteen B atoms. There are two shorter (3.05 Å) and two longer (3.19 Å) Th–Re bond lengths. There are a spread of Th–B bond distances ranging from 2.76–2.86 Å. Re is bonded in a 10-coordinate geometry to four equivalent Th, one Re, and ten B atoms. The Re–Re bond length is 2.73 Å. There are a spread of Re–B bond distances ranging from 2.35–2.47 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to four equivalent Th, two equivalent Re, and three B atoms. There is one shorter (1.76 Å) and two longer (1.88 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Th, two equivalent Re, and three B atoms. The B–B bond length is 1.92 Å. In the third B site, B is bonded in a 3-coordinate geometry to two equivalent Th, four equivalent Re, and three B atoms. The B–B bond length is 1.71 Å.