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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na6HfH8S5O24 by Materials Project

Na6HfH8S5O24 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with six SO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Na–O bond distances ranging from 2.30–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.97 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.91 Å. In the fifth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NaO6 octahedra, corners with three SO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two SO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.43–2.68 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, corners with three SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. Hf4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.10–2.32 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NaO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two NaO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Hf4+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Hf4+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Hf4+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one H1+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Hf4+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Hf4+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a water-like geometry to one Na1+, one Hf4+, and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6HfHS5O21 by Materials Project

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.

36 MATERIALS SCIENCE↗