Materials Data on NaHf6(NCl)6 by Materials Project

Abstract

NaHf6(NCl)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six Cl atoms. All Na–Cl bond lengths are 2.77 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.83 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four N and three Cl atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Hf–N bond lengths. All Hf–Cl bond lengths are 2.84 Å. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to one Na and three Hf atoms.