Materials Data on Th2NiB10 by Materials Project

Abstract

Th2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to twenty B+1.20- atoms. There are a spread of Th–B bond distances ranging from 2.91–3.00 Å. Ni4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.17 Å. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.66–1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms. There is one shorter (1.67 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Th4+, one Ni4+, and four B+1.20- atoms.