DOE OSTI2020
Tm2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Tm–B bond distances ranging from 2.70–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing TmB12 cuboctahedra. There are a spread of Tm–B bond distances ranging from 2.57–2.60 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.33–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.81 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.72 Å) and one longer (1.84 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Tm3+ and three B2- atoms. The B–B bond length is 2.08 Å.