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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaTa3O8 by Materials Project

NaTaO3Ta2O5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, and edges with eight equivalent TaO7 pentagonal bipyramids. There are four shorter (2.55 Å) and four longer (2.71 Å) Na–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO8 hexagonal bipyramids, corners with two equivalent TaO7 pentagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, edges with four equivalent NaO8 hexagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.95–2.35 Å. In the second Ta5+ site, Ta5+ is bonded to eight O2- atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent TaO7 pentagonal bipyramids, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent TaO8 hexagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. There are four shorter (2.09 Å) and four longer (2.10 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ta4O11 by Materials Project

Na2Ta4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.75 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 1.98–2.45 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTaO3 by Materials Project

NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.76 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There is one shorter (1.99 Å) and five longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTaO3 by Materials Project

NaTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Na–O bond lengths are 2.82 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTaO3 by Materials Project

NaTaO3 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.77 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.77 Å) Na–O bond lengths. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ta–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Na1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTaO3 by Materials Project

NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Cmcm 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 twelve O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.07 Å. In the second 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 2.57–2.95 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTa4O8 by Materials Project

NaTa4O8 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three 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 2.40–2.62 Å. In the second Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share edges with four equivalent TaO6 octahedra and edges with four equivalent TaO6 pentagonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.61 Å. In the third 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 2.28–2.63 Å. There are six inequivalent Ta+3.75+ sites. In the first Ta+3.75+ site, Ta+3.75+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.02 Å. In the second Ta+3.75+ site, Ta+3.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.03 Å. In the third Ta+3.75+ site, Ta+3.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.03 Å. In the fourth Ta+3.75+ site, Ta+3.75+ is bonded to six O2- atoms to form distorted TaO6 pentagonal pyramids that share corners with two equivalent TaO6 pentagonal pyramids, an edgeedge with one NaO8 hexagonal bipyramid, an edgeedge with one TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. There are a spread of Ta–O bond distances ranging from 1.98–2.20 Å. In the fifth Ta+3.75+ site, Ta+3.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ta–O bond lengths are 2.02 Å. In the sixth Ta+3.75+ site, Ta+3.75+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two equivalent TaO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, an edgeedge with one TaO6 octahedra, and an edgeedge with one TaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–65°. There are a spread of Ta–O bond distances ranging from 1.96–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent Ta+3.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta+3.75+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two equivalent Ta+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta+3.75+ atoms. In the sixth O2- site, O2- is bonded to two Na1+ and two equivalent Ta+3.75+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ta2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ta+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Ta+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTaO3 by Materials Project

NaTaO3 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Ta–O bond lengths are 2.00 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5TaO5 by Materials Project

Na5TaO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with six NaO5 square pyramids, corners with two equivalent TaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, edges with three NaO5 square pyramids, an edgeedge with one TaO5 trigonal bipyramid, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two NaO5 square pyramids, corners with three equivalent TaO5 trigonal bipyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, an edgeedge with one TaO5 trigonal bipyramid, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.47 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO5 square pyramids, a cornercorner with one TaO5 trigonal bipyramid, corners with four equivalent NaO4 trigonal pyramids, edges with four equivalent NaO5 square pyramids, edges with two equivalent TaO5 trigonal bipyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with seven NaO5 square pyramids, corners with four equivalent NaO4 trigonal pyramids, edges with four NaO5 square pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Ta–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Ta5+ atom to form distorted ONa5Ta octahedra that share corners with four equivalent ONa5Ta octahedra, corners with two equivalent ONa4Ta square pyramids, edges with four equivalent ONa5Ta octahedra, and edges with four equivalent ONa4Ta square pyramids. The corner-sharing octahedra tilt angles range from 16–31°. In the second O2- site, O2- is bonded to four Na1+ and one Ta5+ atom to form distorted ONa4Ta square pyramids that share corners with three ONa5Ta octahedra, corners with two equivalent ONa4Ta square pyramids, edges with six ONa5Ta octahedra, and an edgeedge with one ONa4Ta square pyramid. The corner-sharing octahedra tilt angles range from 31–68°. In the third O2- site, O2- is bonded to five Na1+ and one Ta5+ atom to form distorted ONa5Ta octahedra that share corners with four ONa5Ta octahedra, corners with two equivalent ONa4Ta square pyramids, edges with four ONa5Ta octahedra, and edges with four equivalent ONa4Ta square pyramids. The corner-sharing octahedra tilt angles range from 8–32°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ta2O5 by Materials Project

Na2Ta2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–3.07 Å. There are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ta–O bond distances ranging from 1.99–2.02 Å. In the second Ta4+ site, Ta4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.95 Å) and one longer (1.96 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Ta4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Na1+ and two Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTa7O19 by Materials Project

NaTa7O19 crystallizes in the orthorhombic Pbam 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 2.64–2.99 Å. There are seven inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–40°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of Ta–O bond distances ranging from 1.88–2.18 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–38°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. In the fifth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 8–36°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. In the sixth Ta site, Ta is bonded to seven O atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO7 pentagonal bipyramids and edges with five TaO6 octahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.13 Å. In the seventh Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–46°. There are a spread of Ta–O bond distances ranging from 1.93–2.04 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Na and two equivalent Ta atoms. In the second O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Ta atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the sixth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Ta atoms. In the eighth O site, O is bonded to two equivalent Na and two Ta atoms to form distorted corner-sharing ONa2Ta2 trigonal pyramids. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ta atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to three Ta atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two Ta atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and two Ta atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗