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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na6Nb8(PO7)5 by Materials Project

Na6Nb8P5O35 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.64 Å) and two longer (2.70 Å) Na–O bond lengths. In the second 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 2.39–2.56 Å. There are two inequivalent Nb+4.88+ sites. In the first Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.92 Å) and three longer (2.16 Å) Nb–O bond lengths. In the second Nb+4.88+ site, Nb+4.88+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.12 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.51 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.88+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nb+4.88+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb+4.88+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.88+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.88+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Nb9(P2O13)3 by Materials Project

Na4Nb9(P2O13)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.39–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.90 Å. There are five inequivalent Nb+4.89+ sites. In the first Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the second Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the third Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Nb–O bond distances ranging from 1.87–2.24 Å. In the fourth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. In the fifth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (1.99 Å) and two longer (2.07 Å) Nb–O bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–35°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Nb+4.89+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.89+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Nb+4.89+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Nb+4.89+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Nb+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Nb+4.89+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb+4.89+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Nb+4.89+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Nb+4.89+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.89+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb+4.89+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb2PO8 by Materials Project

NaNb2PO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.11 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.03 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Nb–O bond distances ranging from 1.85–2.23 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Nb–O bond distances ranging from 1.87–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five NbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–23°. There are a spread of Nb–O bond distances ranging from 1.84–2.24 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 12–34°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–25°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Nb5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Nb5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Nb5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb4(PO4)6 by Materials Project

NaNb4(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.53 Å. There are two inequivalent Nb+4.25+ sites. In the first Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.09 Å) Nb–O bond lengths. In the second Nb+4.25+ site, Nb+4.25+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Nb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nb+4.25+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.25+ and one P5+ atom.

36 MATERIALS SCIENCE↗