DOE OSTI2020
Pu2TcB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pu+3.50+ sites. In the first Pu+3.50+ site, Pu+3.50+ is bonded in a 2-coordinate geometry to three equivalent Tc1- and fourteen B1- atoms. There are a spread of Pu–Tc bond distances ranging from 3.02–3.15 Å. There are a spread of Pu–B bond distances ranging from 2.61–2.76 Å. In the second Pu+3.50+ site, Pu+3.50+ is bonded in a 12-coordinate geometry to one Pu+3.50+, two equivalent Tc1-, and twelve B1- atoms. The Pu–Pu bond length is 2.63 Å. There are one shorter (2.97 Å) and one longer (2.98 Å) Pu–Tc bond lengths. There are a spread of Pu–B bond distances ranging from 2.63–2.69 Å. Tc1- is bonded in a 10-coordinate geometry to five Pu+3.50+ and ten B1- atoms. There are a spread of Tc–B bond distances ranging from 2.34–2.40 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 8-coordinate geometry to six Pu+3.50+ and two B1- atoms. Both B–B bond lengths are 1.68 Å. In the second B1- site, B1- is bonded in a 3-coordinate geometry to four equivalent Pu+3.50+, two equivalent Tc1-, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.78–1.81 Å. In the third B1- site, B1- is bonded in a 3-coordinate geometry to four Pu+3.50+, two equivalent Tc1-, and three B1- atoms. The B–B bond length is 1.82 Å. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Pu+3.50+, two equivalent Tc1-, and three B1- atoms. There is one shorter (1.75 Å) and one longer (1.80 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 3-coordinate geometry to four Pu+3.50+, two equivalent Tc1-, and three B1- atoms. The B–B bond length is 1.82 Å. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to four Pu+3.50+, two equivalent Tc1-, and three B1- atoms.