DOE OSTI2020
Ho2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Ho–B bond distances ranging from 2.72–2.81 Å. In the second Ho3+ site, Ho3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing HoB12 cuboctahedra. There are a spread of Ho–B bond distances ranging from 2.59–2.62 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.34–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.83 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.86 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Ho3+ and three B2- atoms. The B–B bond length is 2.14 Å.