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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KNaSO4 by Materials Project

KNaSO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.54–3.07 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.81 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.46 Å) and three longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+, two Na1+, and one S6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaS2O7 by Materials Project

KNaS2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.23 Å. Na1+ is bonded to six O2- 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 2.32–2.78 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of S–O bond distances ranging from 1.45–1.66 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent NaO6 octahedra and a cornercorner with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of S–O bond distances ranging from 1.45–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Na1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Na1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaSO4 by Materials Project

KNaSO4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.05 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six SO4 tetrahedra, faces with three equivalent NaO7 hexagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of K–O bond distances ranging from 2.89–3.30 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SO4 tetrahedra, edges with three equivalent NaO7 hexagonal pyramids, and faces with two equivalent KO12 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with six equivalent NaO7 hexagonal pyramids, a cornercorner with one SO4 tetrahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent SO4 tetrahedra, and faces with three equivalent KO12 cuboctahedra. There are one shorter (2.38 Å) and six longer (2.86 Å) Na–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra, edges with three equivalent KO12 cuboctahedra, and edges with three equivalent NaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 hexagonal pyramid, corners with three equivalent NaO6 octahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, three Na1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Na1+, and one S6+ atom.

36 MATERIALS SCIENCE↗