Materials Data on Na2VBAsO7 by Materials Project

Abstract

Na2VBAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.68 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.10 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.30–1.45 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one V4+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one As5+ atom.