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DOE OSTI2020

Materials Data on Na12NbO7 by Materials Project

Na12NbO7 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.65 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.38 Å. Nb2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Nb2+ atom to form distorted ONa5Nb octahedra that share corners with three equivalent ONa5Nb octahedra and edges with six ONa6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six equivalent Na1+ atoms to form distorted edge-sharing ONa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb2O4 by Materials Project

NaNb2O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 pentagonal pyramids. There are four shorter (2.12 Å) and two longer (2.14 Å) Nb–O bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.11–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Nb+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Nb+3.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and three Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa2Nb3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7NbO6 by Materials Project

Na7NbO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.41 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.40 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.44 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.42 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.77 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.44 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 2.04–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nb6O11 by Materials Project

Na3Nb6O11 crystallizes in the monoclinic C2/m 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 four shorter (2.34 Å) and two longer (2.35 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with nine NbO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.34 Å. There are two inequivalent Nb+3.17+ sites. In the first Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent NaO4 tetrahedra, and edges with two NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.03–2.19 Å. In the second Nb+3.17+ site, Nb+3.17+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids, corners with three equivalent NaO4 tetrahedra, and edges with two equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.02–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Nb+3.17+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four Nb+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+ and three Nb+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two equivalent Nb+3.17+ atoms. In the fifth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8NbO6 by Materials Project

Na8NbO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NbO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.47 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NbO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.47 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.67 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.60 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NbO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.47 Å) Na–O bond lengths. In the fourteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent NbO4 tetrahedra, corners with nine NaO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.43–2.47 Å. In the fifteenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with fourteen NaO4 tetrahedra, an edgeedge with one NbO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.60 Å. In the sixteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NbO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with five NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.66 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three NaO4 tetrahedra. There is one shorter (1.89 Å) and three longer (1.90 Å) Nb–O bond length. In the second Nb4+ site, Nb4+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with three NaO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.93 Å) Nb–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the second O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the third O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three ONa4Nb trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three ONa4Nb trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Nb4+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Nb4+ atom. In the sixth O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three ONa4Nb trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three ONa4Nb trigonal bipyramids. In the seventh O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the eighth O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the ninth O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids. In the tenth O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three ONa4Nb trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three ONa4Nb trigonal bipyramids. In the eleventh O2- site, O2- is bonded to seven Na1+ atoms to form distorted ONa7 pentagonal bipyramids that share corners with three ONa4Nb trigonal bipyramids, edges with three equivalent ONa7 pentagonal bipyramids, and edges with three ONa4Nb trigonal bipyramids. In the twelfth O2- site, O2- is bonded to four Na1+ and one Nb4+ atom to form distorted ONa4Nb trigonal bipyramids that share corners with two ONa7 pentagonal bipyramids, corners with six ONa4Nb trigonal bipyramids, and edges with two ONa7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nb3O6 by Materials Project

Na2Nb3O6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with three equivalent NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with three equivalent NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. There are three shorter (2.41 Å) and three longer (2.42 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NbO6 pentagonal pyramids, edges with three equivalent NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. All Na–O bond lengths are 2.41 Å. Nb+3.33+ is bonded to six O2- atoms to form distorted NbO6 pentagonal pyramids that share corners with four NaO6 octahedra, edges with four NaO6 octahedra, and edges with six equivalent NbO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Nb–O bond distances ranging from 2.12–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of face, edge, and corner-sharing ONa2Nb3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Nb+3.33+ atoms to form a mixture of face, edge, and corner-sharing ONa2Nb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO3 by Materials Project

NaNbO3 is (Cubic) Perovskite-like structured and crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.93 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.88 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.96 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.95 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Nb–O bond distances ranging from 1.90–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Nb–O bond distances ranging from 1.92–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO3 by Materials Project

NaNbO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–3.13 Å. In the second Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–3.13 Å. In the third 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 2.50–3.05 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–30°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–29°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Nb–O bond distances ranging from 1.99–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb2O4 by Materials Project

NaNb2O4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one NaNb2O4 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted edge-sharing NaO6 octahedra. All Na–O bond lengths are 2.38 Å. Nb+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.19 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of edge and corner-sharing ONa3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Nb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO3 by Materials Project

NaNbO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with nine equivalent NbO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are three shorter (2.40 Å) and three longer (2.50 Å) Na–O bond lengths. Nb5+ is bonded to six equivalent O2- atoms to form distorted NbO6 octahedra that share corners with nine equivalent NaO6 octahedra, edges with three equivalent NbO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are three shorter (1.92 Å) and three longer (2.17 Å) Nb–O bond lengths. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Nb4O11 by Materials Project

Na2Nb4O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.88 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–2.77 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one NbO7 pentagonal bipyramid, and edges with two equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Nb–O bond distances ranging from 1.97–2.48 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, a cornercorner with one NbO7 pentagonal bipyramid, and edges with two equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Nb–O bond distances ranging from 1.89–2.34 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO3 by Materials Project

NaNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.62–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.87 Å. In the third 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 2.61–3.00 Å. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share faces with eight NbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.58–2.92 Å. In the fifth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–3.07 Å. In the sixth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.90 Å. In the seventh 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 2.60–3.02 Å. In the eighth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.70 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Nb–O bond distances ranging from 1.99–2.01 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO3 by Materials Project

NaNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.98 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Nb–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO3 by Materials Project

NaNbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.37–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.83 Å. Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Nb–O bond distances ranging from 1.91–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO3 by Materials Project

NaNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.95 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 2.44–2.84 Å. In the third Na1+ site, Na1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.65–2.75 Å. In the fourth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. In the fifth 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 2.47–2.89 Å. In the sixth 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 2.44–2.92 Å. In the seventh Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.97 Å. In the eighth 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 2.51–2.96 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are one shorter (2.00 Å) and five longer (2.01 Å) Nb–O bond lengths. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNbO3 by Materials Project

NaNbO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.08 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Nb–O bond distances ranging from 2.00–2.02 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Nb–O bond distances ranging from 1.91–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNb6O16 by Materials Project

NaNb6O16 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.60–2.83 Å. There are four inequivalent Nb sites. In the first Nb site, Nb is bonded to seven O atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO7 pentagonal bipyramids and edges with five NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.15 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–46°. There are a spread of Nb–O bond distances ranging from 1.97–2.04 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 14–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one NbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 6–46°. There are a spread of Nb–O bond distances ranging from 1.91–2.11 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Nb atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Nb atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Nb atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Nb atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the tenth O site, O is bonded to two equivalent Na and two equivalent Nb atoms to form distorted corner-sharing ONa2Nb2 tetrahedra.

36 MATERIALS SCIENCE↗