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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbTaO4 by Materials Project

TbTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.57 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.89–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTaO4 by Materials Project

TbTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.33–2.46 Å. Ta5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3TaO7 by Materials Project

Tb3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent TbO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Tb–O bond distances ranging from 2.23–2.66 Å. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.68 Å) Tb–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Tb3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTaO4 by Materials Project

TbTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.24–2.86 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Tb3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Tb3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to three equivalent Tb3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTb3Ta tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTa3O9 by Materials Project

TbTa3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to twelve O2- atoms to form distorted TbO12 cuboctahedra that share corners with three TbO12 cuboctahedra, faces with two equivalent TbO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.46–2.96 Å. In the second Tb3+ site, Tb3+ is bonded to twelve O2- atoms to form distorted TbO12 cuboctahedra that share corners with three TbO12 cuboctahedra, faces with two equivalent TbO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.43–2.95 Å. There are six 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 TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Ta–O bond distances ranging from 1.91–2.07 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 two TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Ta–O bond distances ranging from 1.95–2.00 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with three TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Ta–O bond distances ranging from 1.92–2.07 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Tb3+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Tb3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Tb3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Tb3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTa3O9 by Materials Project

TbTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded to twelve O2- atoms to form TbO12 cuboctahedra that share corners with three equivalent TbO12 cuboctahedra, faces with two equivalent TbO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.52–2.89 Å. There are three 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 TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 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 two equivalent TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There is two shorter (1.97 Å) and four longer (1.99 Å) Ta–O bond length. In the third 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 TbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Ta–O bond distances ranging from 1.91–2.08 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Tb3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Tb3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tb3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3TaO7 by Materials Project

Tb3TaO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Tb–O bond distances ranging from 2.23–2.49 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.92 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent TbO7 pentagonal bipyramids, and edges with four equivalent TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ta–O bond distances ranging from 1.95–2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Tb3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded to four Tb3+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to three Tb3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTb3Ta tetrahedra.

36 MATERIALS SCIENCE↗