Materials Data on Th2FeB10 by Materials Project

Abstract

Th2FeB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to two equivalent Fe and twenty B atoms. Both Th–Fe bond lengths are 3.04 Å. There are a spread of Th–B bond distances ranging from 2.87–3.07 Å. Fe is bonded in a 12-coordinate geometry to four equivalent Th and eight B atoms. There are a spread of Fe–B bond distances ranging from 2.12–2.15 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Th, one Fe, and four B atoms. There are a spread of B–B bond distances ranging from 1.69–1.78 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.77 Å. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Th, one Fe, and four B atoms. There is one shorter (1.68 Å) and one longer (1.77 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to four equivalent Th, one Fe, and four B atoms.