Materials Data on BaNaZrF7 by Materials Project

Abstract

NaBaZrF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.43–2.52 Å. Ba2+ is bonded to twelve F1- atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, edges with four equivalent BaF12 cuboctahedra, edges with three equivalent ZrF7 pentagonal bipyramids, and faces with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Ba–F bond distances ranging from 2.77–2.98 Å. Zr4+ is bonded to seven F1- atoms to form distorted ZrF7 pentagonal bipyramids that share edges with three equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. There are six shorter (2.09 Å) and one longer (2.14 Å) Zr–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one Zr4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ba2+, and one Zr4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Zr4+ atom.