Materials Data on Yb2B6Os by Materials Project

Abstract

Yb2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Yb+2.50+ sites. In the first Yb+2.50+ site, Yb+2.50+ is bonded in a 12-coordinate geometry to fourteen B1- atoms. There are a spread of Yb–B bond distances ranging from 2.72–2.87 Å. In the second Yb+2.50+ site, Yb+2.50+ is bonded to twelve B1- atoms to form a mixture of edge and face-sharing YbB12 cuboctahedra. There are a spread of Yb–B bond distances ranging from 2.57–2.60 Å. Os1+ is bonded in a 10-coordinate geometry to ten B1- atoms. There are a spread of Os–B bond distances ranging from 2.36–2.39 Å. There are six inequivalent B1- sites. In the first B1- site, B1- is bonded in a 3-coordinate geometry to four equivalent Yb+2.50+, two equivalent Os1+, and three B1- atoms. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. In the second B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the third B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.72 Å) and one longer (1.82 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. There is one shorter (1.79 Å) and one longer (1.84 Å) B–B bond length. In the fifth B1- site, B1- is bonded in a 9-coordinate geometry to four Yb+2.50+, two equivalent Os1+, and three B1- atoms. In the sixth B1- site, B1- is bonded in a 9-coordinate geometry to six Yb+2.50+ and three B1- atoms. The B–B bond length is 1.86 Å.