Materials Data on Lu2CoB6 by Materials Project

Abstract

Lu2CoB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Co and fourteen B atoms. There are a spread of Lu–Co bond distances ranging from 3.02–3.13 Å. There are a spread of Lu–B bond distances ranging from 2.65–2.71 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to two equivalent Co and twelve B atoms. Both Lu–Co bond lengths are 2.79 Å. There are a spread of Lu–B bond distances ranging from 2.52–2.55 Å. Co is bonded in a 12-coordinate geometry to five Lu and ten B atoms. There are a spread of Co–B bond distances ranging from 2.26–2.33 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Lu and three B atoms. There are a spread of B–B bond distances ranging from 1.77–2.03 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Lu, two equivalent Co, and three B atoms. There is two shorter (1.75 Å) and one longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Co, and three B atoms. The B–B bond length is 1.80 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Co, and three B atoms. There is one shorter (1.69 Å) and one longer (1.83 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Co, and three B atoms. The B–B bond length is 1.78 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Lu, two equivalent Co, and three B atoms.