Materials Data on NaVAsCO7 by Materials Project

Abstract

NaVCAsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.99 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 1.84–2.03 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.34 Å) C–O bond length. 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 36–49°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one V4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V4+, and one As5+ atom.