Materials Data on Na5Nd4Si4O17 by Materials Project

Na5Nd4Si4O17 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.95 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.67–2.93 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.65 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Nd, and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, two equivalent Nd, and one Si atom. In the third O site, O is bonded to two equivalent Na and four equivalent Nd atoms to form corner-sharing ONa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, two equivalent Nd, and one Si atom. In the fifth O site, O is bonded in a 1-coordinate geometry to four equivalent Na, one Nd, and one Si atom.