Materials Data on NaCoSeO6F by Materials Project

Abstract

NaCoSeO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. The Na–F bond length is 2.33 Å. Co is bonded to four O and two equivalent F atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with two equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.65 Å) and two longer (2.03 Å) Co–O bond length. Both Co–F bond lengths are 2.00 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Se–O bond distances ranging from 1.63–1.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Co, and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Co atom. F is bonded in a distorted trigonal planar geometry to one Na and two equivalent Co atoms.