Materials Data on K2Na2Sb2H6O3F10 by Materials Project

Abstract

K2Na2Sb2H2OF10(H2O)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four water molecules and one K2Na2Sb2H2OF10 framework. In the K2Na2Sb2H2OF10 framework, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.09 Å. Na1+ is bonded to one O2- and five F1- atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra and corners with five equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 17°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.26–2.41 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Sb–F bond distances ranging from 2.03–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom.