Materials Data on NaSrVF6 by Materials Project

NaSrVF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.25–2.44 Å. Sr2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Sr–F bond distances ranging from 2.40–2.77 Å. V3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Sr2+, and one V3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sr2+, and one V3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Sr2+, and one V3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Na1+, one Sr2+, and one V3+ atom.