Materials Data on Na3Nd14(RuO6)6 by Materials Project

Na3Nd14(RuO6)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.46 Å) and three longer (2.56 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share edges with three equivalent RuO6 octahedra. All Na–O bond lengths are 2.41 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.66 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.62 Å. There are three inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ru–O bond distances ranging from 1.97–2.02 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.97 Å) and three longer (2.06 Å) Ru–O bond lengths. In the third Ru+4.50+ site, Ru+4.50+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Nd3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Nd3+, and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Nd3+ and one Ru+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ru+4.50+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Nd3+, and one Ru+4.50+ atom.