Materials Data on CsNaNbOF5 by Materials Project
CsNaNbOF5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent O2- and ten F1- atoms. Both Cs–O bond lengths are 3.34 Å. There are a spread of Cs–F bond distances ranging from 3.02–3.67 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and eight F1- atoms. Both Cs–O bond lengths are 3.37 Å. There are a spread of Cs–F bond distances ranging from 3.11–3.58 Å. Na1+ is bonded to one O2- and five F1- atoms to form NaOF5 octahedra that share corners with four equivalent NbOF5 octahedra and an edgeedge with one NbOF5 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. The Na–O bond length is 2.34 Å. There are a spread of Na–F bond distances ranging from 2.27–2.44 Å. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share corners with four equivalent NaOF5 octahedra and an edgeedge with one NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. The Nb–O bond length is 1.78 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.15 Å. O2- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Na1+, and one Nb5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Cs1+, one Na1+, and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Na1+, and one Nb5+ atom.