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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K7Nb(SO4)6 by Materials Project

K7Nb(SO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form KO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent KO6 octahedra. All K–O bond lengths are 2.74 Å. In the second K1+ site, K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with two equivalent KO6 octahedra, corners with six equivalent SO4 tetrahedra, and edges with three KO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of K–O bond distances ranging from 2.72–2.98 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Nb–O bond lengths are 2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with seven KO6 octahedra. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Nb2S10O by Materials Project

K4Nb2S10O crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to nine S+1.20- atoms. There are a spread of K–S bond distances ranging from 3.15–3.86 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to eight S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.31–3.69 Å. The K–O bond length is 2.89 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to nine S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.29–3.70 Å. The K–O bond length is 3.31 Å. In the fourth K1+ site, K1+ is bonded in a 1-coordinate geometry to five S+1.20- and one O2- atom. There are a spread of K–S bond distances ranging from 3.34–3.81 Å. The K–O bond length is 2.66 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted single-bond geometry to six S+1.20- and one O2- atom. There are a spread of Nb–S bond distances ranging from 2.49–2.92 Å. The Nb–O bond length is 1.80 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Nb–S bond distances ranging from 2.27–2.88 Å. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to four K1+ and two Nb5+ atoms. In the second S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four K1+ and one Nb5+ atom. In the third S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fourth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the fifth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to four K1+, one Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three K1+, two Nb5+, and one S+1.20- atom. In the seventh S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. In the eighth S+1.20- site, S+1.20- is bonded in a 1-coordinate geometry to two K1+, two Nb5+, and one S+1.20- atom. The S–S bond length is 2.08 Å. In the ninth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. In the tenth S+1.20- site, S+1.20- is bonded in a 5-coordinate geometry to three K1+, one Nb5+, and one S+1.20- atom. O2- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Nb(SO4)4 by Materials Project

K3Nb(SO4)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.31 Å. Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one S6+ atom.

36 MATERIALS SCIENCE↗