Materials Data on Lu2ReB6 by Materials Project
Lu2ReB6 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 10-coordinate geometry to fourteen B2- atoms. There are a spread of Lu–B bond distances ranging from 2.71–2.80 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. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.34–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Lu3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.82–1.93 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.79 Å) and two 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 Re6+, and three B2- atoms. The B–B bond length is 1.82 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.81 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms.