Materials Data on Na2Hf(SO5)3 by Materials Project

Abstract

Na2Hf(SO5)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with five SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.62 Å. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.22 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Hf, and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Hf, and one S atom. In the sixth O site, O is bonded in a water-like geometry to one Hf and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Na and one S atom. In the eighth O site, O is bonded in a water-like geometry to one Na and one S atom. In the ninth O site, O is bonded in a linear geometry to one Hf and one S atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the twelfth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Hf atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Hf atom. In the fifteenth O site, O is bonded in a water-like geometry to two Na atoms.