Materials Data on Lu5Si3B by Materials Project
Lu5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Lu–B bond lengths are 2.52 Å. There are a spread of Lu–Si bond distances ranging from 2.91–3.36 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing LuSi6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Lu–Si bond lengths are 2.97 Å. B3- is bonded to six equivalent Lu3+ atoms to form face-sharing BLu6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Lu3+ atoms.
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