Materials Data on Na5Nd4Si4O16F by Materials Project

Abstract

Na5Nd4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.90 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.68 Å) and four longer (2.91 Å) Na–O bond lengths. Both Na–F bond lengths are 2.76 Å. Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.37–2.66 Å. The Nd–F bond length is 2.63 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Nd3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, and one Si4+ atom. F1- is bonded to two equivalent Na1+ and four equivalent Nd3+ atoms to form distorted corner-sharing FNa2Nd4 octahedra. The corner-sharing octahedral tilt angles are 0°.