Materials Data on Lu2B6Os by Materials Project

Abstract

Lu2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Lu–B bond distances ranging from 2.68–2.78 Å. In the second Lu3+ site, Lu3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.56–2.59 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.32–2.38 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.82 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.78 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Lu3+ and three B2- atoms. The B–B bond length is 2.08 Å.