Materials Data on Nd5Si3B by Materials Project
Nd5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Nd–B bond lengths are 2.71 Å. There are a spread of Nd–Si bond distances ranging from 3.12–3.64 Å. In the second Nd3+ site, Nd3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing NdSi6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Nd–Si bond lengths are 3.19 Å. B3- is bonded to six equivalent Nd3+ atoms to form face-sharing BNd6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Nd3+ atoms.
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