Materials Data on Tb2B6Os by Materials Project

Abstract

Tb2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb+3.50+ sites. In the first Tb+3.50+ site, Tb+3.50+ is bonded in a 6-coordinate geometry to three equivalent Os1- and fourteen B1- atoms. There are two shorter (3.09 Å) and one longer (3.21 Å) Tb–Os bond lengths. There are a spread of Tb–B bond distances ranging from 2.74–2.83 Å. In the second Tb+3.50+ site, Tb+3.50+ is bonded in a 12-coordinate geometry to two equivalent Os1- and twelve B1- atoms. There are one shorter (2.87 Å) and one longer (2.88 Å) Tb–Os bond lengths. There are four shorter (2.62 Å) and eight longer (2.64 Å) Tb–B bond lengths. Os1- is bonded in a 12-coordinate geometry to five Tb+3.50+ and ten B1- atoms. There are a spread of Os–B bond distances ranging from 2.35–2.42 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 9-coordinate geometry to four equivalent Tb+3.50+, two equivalent Os1-, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.79–1.85 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. There is one shorter (1.73 Å) and one longer (1.89 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Tb+3.50+, two equivalent Os1-, and three B1- atoms. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to six Tb+3.50+ and three B1- atoms. The B–B bond length is 2.18 Å.