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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb(SO4)2 by Materials Project

Nb(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.06–2.12 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 three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Nb3(SO4)2 by Materials Project

La2Nb3S2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (2.89 Å) and one longer (3.18 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.48–2.63 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) La–S bond lengths. There are a spread of La–O bond distances ranging from 2.50–2.63 Å. There are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.41 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded in a 6-coordinate geometry to four S2- and two equivalent O2- atoms. There are two shorter (2.47 Å) and two longer (2.75 Å) Nb–S bond lengths. Both Nb–O bond lengths are 2.01 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Nb+4.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Nb+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Nb+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Nb+4.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two equivalent Nb+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Hg3S(O2F5)2 by Materials Project

Nb2Hg3S(O2F5)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Nb5+ is bonded to one O2- and five F1- atoms to form NbOF5 octahedra that share a cornercorner with one SO4 tetrahedra. The Nb–O bond length is 2.10 Å. There are a spread of Nb–F bond distances ranging from 1.91–1.95 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent Hg2+, two equivalent O2-, and two equivalent F1- atoms. Both Hg–Hg bond lengths are 2.65 Å. Both Hg–O bond lengths are 3.15 Å. Both Hg–F bond lengths are 3.07 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to one Hg2+, one O2-, and four F1- atoms. The Hg–O bond length is 2.36 Å. There are a spread of Hg–F bond distances ranging from 2.87–3.08 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbOF5 octahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Hg2+ and one S2+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and two equivalent Hg2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Hg2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Hg2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Hg2+ 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↗
DOE OSTI2020

Materials Data on Tb2Nb2S7O30 by Materials Project

Tb2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Tb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.47 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three 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 NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Tb4+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one S6+ atom.

36 MATERIALS SCIENCE↗