Materials Data on Na3Y(BO3)2 by Materials Project
Na3Y(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 in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.82 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 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 2.33–2.55 Å. Y3+ is bonded to seven O2- atoms to form corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.41 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 (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Y3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Y3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Y3+, and one B3+ atom.