Materials Data on Na3Nd(BO3)2 by Materials Project
Na3Nd(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NdO8 hexagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NdO8 hexagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.39–2.68 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.69 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with two equivalent NdO8 hexagonal bipyramids, a cornercorner with one NaO7 pentagonal bipyramid, an edgeedge with one NdO8 hexagonal bipyramid, an edgeedge with one NaO7 pentagonal bipyramid, and faces with two equivalent NaO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, two equivalent Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Nd3+, and one B3+ atom.