Materials Data on NaHf3(NCl)3 by Materials Project

Abstract

NaHf3(NCl)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded to six Cl atoms to form NaCl6 octahedra that share corners with six HfN4Cl3 trigonal pyramids, edges with three equivalent NaCl6 octahedra, and edges with six HfN4Cl3 trigonal pyramids. All Na–Cl bond lengths are 2.80 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded to four N and three Cl atoms to form distorted HfN4Cl3 trigonal pyramids that share corners with two equivalent NaCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with nine HfN4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.93 Å) and two longer (2.96 Å) Hf–Cl bond lengths. In the second Hf site, Hf is bonded to four N and three Cl atoms to form distorted HfN4Cl3 trigonal pyramids that share corners with two equivalent NaCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with nine HfN4Cl3 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Hf–N bond distances ranging from 2.11–2.13 Å. There are one shorter (2.93 Å) and two longer (2.95 Å) Hf–Cl bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six equivalent NHf4 trigonal pyramids, edges with three ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second N site, N is bonded to four Hf atoms to form NHf4 trigonal pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with three ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with six ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with five ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids. In the second Cl site, Cl is bonded to two equivalent Na and three Hf atoms to form distorted ClNa2Hf3 square pyramids that share corners with six equivalent ClNa2Hf3 square pyramids, corners with six NHf4 trigonal pyramids, edges with five ClNa2Hf3 square pyramids, and edges with three NHf4 trigonal pyramids.