Materials Data on NaSb(OF2)2 by Materials Project

Abstract

NaSb(OF2)2 is Upper Bainite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na is bonded to two O and four F atoms to form NaO2F4 octahedra that share corners with six equivalent SbO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There are one shorter (2.59 Å) and one longer (2.66 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.31–2.37 Å. Sb is bonded to two O and four F atoms to form SbO2F4 octahedra that share corners with six equivalent NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.97 Å) and one longer (1.98 Å) Sb–O bond length. There are a spread of Sb–F bond distances ranging from 1.93–1.96 Å. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Sb atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one Sb atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted bent 120 degrees geometry to one Na and one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Na and one Sb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Na and one Sb atom. In the fourth F site, F is bonded in a distorted bent 120 degrees geometry to one Na and one Sb atom.