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DOE OSTI2020

Materials Data on Ba4Ta2O9 by Materials Project

Ba4Ta2O9 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ba–O bond distances ranging from 2.57–2.60 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are two shorter (2.58 Å) and four longer (2.59 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.34 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.08 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.97 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three BaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–28°. There are a spread of Ta–O bond distances ranging from 1.92–2.22 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three BaO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. There are a spread of Ta–O bond distances ranging from 1.93–2.23 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on BaTa4O11 by Materials Project

BaTa4O11 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.64 Å) and two longer (2.73 Å) Ba–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.98–2.10 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. 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 distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr5Ta4O15 by Materials Project

Sr5Ta4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.63 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.57 Å) and three longer (2.59 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are three shorter (1.96 Å) and three longer (2.06 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (1.89 Å) and three longer (2.19 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca5Ta4O15 by Materials Project

Ca5Ta4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.42 Å) and three longer (2.43 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.41 Å) and three longer (2.49 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with six equivalent CaO12 cuboctahedra and faces with eight TaO6 octahedra. There are six shorter (2.75 Å) and six longer (2.77 Å) Ca–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is three shorter (1.97 Å) and three longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra and a faceface with one CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.91 Å) and three longer (2.13 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 three Ca2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdTa3O9 by Materials Project

GdTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.55 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.92–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTa7O19 by Materials Project

GdTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.43 Å) and two longer (2.64 Å) Gd–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.47 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2Ta2O7 by Materials Project

Ba2Ta2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are four shorter (2.60 Å) and two longer (2.78 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.97 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ta–O bond distances ranging from 1.86–2.23 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Ta–O bond distances ranging from 1.93–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta3InO9 by Materials Project

Ta3InO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Ta–O bond distances ranging from 1.86–2.19 Å. In3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.22–2.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ta5+ and one In3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent In3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ta5+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta5+ and one In3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GdTa3O9 by Materials Project

GdTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.74 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.95–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdTa3O9 by Materials Project

GdTa3O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.51 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Ta–O bond distances ranging from 1.87–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LuTa3O9 by Materials Project

LuTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.75 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.94–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Lu3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YTa7O19 by Materials Project

YTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.41 Å) and two longer (2.64 Å) Y–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.46 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ta7O19 by Materials Project

Li3Ta7O19 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.87 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 a cornercorner with one TaO6 octahedra, corners with three equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ta–O bond distances ranging from 1.93–2.47 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 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KTa2PO8 by Materials Project

KTa2PO8 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.41 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–38°. There are a spread of Ta–O bond distances ranging from 1.90–2.09 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–39°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ta5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ta5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErTa3O9 by Materials Project

ErTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Er–O bond distances ranging from 2.33–2.74 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ta–O bond distances ranging from 1.94–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErTa7O19 by Materials Project

ErTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.39 Å) and two longer (2.62 Å) Er–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.45 Å. In the second Ta5+ site, Ta5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa2Ta3O10 by Materials Project

LiCa2Ta3O10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. All Li–O bond lengths are 2.16 Å. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.50–3.03 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Zn4O9 by Materials Project

Zn4Ta2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra and corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. There are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Zn–O bond distances ranging from 2.07–2.25 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Zn–O bond distances ranging from 2.06–2.22 Å. In the third Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.06–2.15 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.20 Å. In the fifth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Zn2+ atom. In the second O2- site, O2- is bonded to two Ta5+ and two Zn2+ atoms to form distorted corner-sharing OTa2Zn2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ta5+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Zn2+ atoms. In the seventh O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form distorted corner-sharing OTaZn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Ta5+ and three Zn2+ atoms to form distorted corner-sharing OTaZn3 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗