Materials Data on Tb5Si3B by Materials Project
Tb5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing TbSi6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Tb–Si bond lengths are 3.07 Å. In the second Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Tb–B bond lengths are 2.61 Å. There are a spread of Tb–Si bond distances ranging from 3.01–3.47 Å. B3- is bonded to six equivalent Tb3+ atoms to form face-sharing BTb6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Tb3+ atoms.
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