Materials Data on Na3BP2 by Materials Project

Abstract

Na3BP2 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 four P3- atoms to form a mixture of corner and edge-sharing NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–2.89 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.99–3.19 Å. In the third Na1+ site, Na1+ is bonded to four P3- atoms to form a mixture of distorted corner and edge-sharing NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.94–3.18 Å. B3+ is bonded in a linear geometry to two P3- atoms. Both B–P bond lengths are 1.78 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 7-coordinate geometry to six Na1+ and one B3+ atom. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Na1+ and one B3+ atom.