Materials Data on Na3Nd9B8O27 by Materials Project
Na3Nd9O3(BO3)8 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.61 Å. There are two inequivalent Nd3+ sites. In the first 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 2.41–2.67 Å. In the second 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 2.39–2.70 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form distorted corner-sharing ONd4 trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, three Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom.