Materials Data on Na5VO4 by Materials Project

Abstract

Na5VO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent VO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, an edgeedge with one VO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one VO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.36–2.42 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one VO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent VO4 tetrahedra, corners with six NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with ten NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing ONa5V pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–62°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing ONa5V octahedra.