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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaSO4 by Materials Project

NaSO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaO6 pentagonal pyramids. There is three shorter (1.46 Å) and one longer (1.66 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.51 Å. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSO4 by Materials Project

NaSO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.54 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.72 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second 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 57–70°. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one S atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate 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 Na and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one S atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2CSO4F3 by Materials Project

NaSO4H2CF3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four fluoroform molecules; four hydrogen molecules; and one NaSO4 sheet oriented in the (1, 0, 0) direction. In the NaSO4 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.76 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.51 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one S4+, and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCSCl3O4 by Materials Project

NaSO4CCl3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four chloroform molecules and one NaSO4 sheet oriented in the (0, 0, 1) direction. In the NaSO4 sheet, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.50 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗