Materials Data on Na6HfHS5O21 by Materials Project

Abstract

Na6HfHS5O21 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.71 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the fourth Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.60 Å. In the fifth 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 2.41–2.75 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.35 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–51°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Hf and one S atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Hf, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one S atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Hf and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the tenth O site, O is bonded in a distorted tetrahedral geometry to three Na and one S atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Hf, and one S atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Hf, and one S atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Hf, and one S atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one Na, one Hf, and one H atom.