Materials Data on Er5Si3B by Materials Project
Er5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Er–B bond lengths are 2.57 Å. There are a spread of Er–Si bond distances ranging from 2.94–3.41 Å. In the second Er3+ site, Er3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ErSi6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Er–Si bond lengths are 3.02 Å. B3- is bonded to six equivalent Er3+ atoms to form face-sharing BEr6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Er3+ atoms.
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