Materials Data on NaYbCO3F2 by Materials Project

Abstract

NaYb(CO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to three O2- and four equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.89 Å. There are two shorter (2.40 Å) and two longer (2.42 Å) Na–F bond lengths. Yb3+ is bonded in a 7-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.84 Å. There are two shorter (2.23 Å) and two longer (2.28 Å) Yb–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Yb3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Yb3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Yb3+ and one C4+ atom. F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Yb3+ atoms.