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DOE OSTI2020

Materials Data on Rb2Ta15O32 by Materials Project

Rb2Ta15O32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share corners with six TaO6 octahedra, edges with three equivalent RbO12 cuboctahedra, edges with three equivalent TaO6 octahedra, edges with three equivalent TaO5 square pyramids, and faces with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Rb–O bond distances ranging from 3.05–3.27 Å. There are four inequivalent Ta+4.13+ sites. In the first Ta+4.13+ site, Ta+4.13+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent RbO12 cuboctahedra and corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Ta–O bond lengths are 2.00 Å. In the second Ta+4.13+ site, Ta+4.13+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one RbO12 cuboctahedra, corners with two TaO6 octahedra, corners with three equivalent TaO5 square pyramids, an edgeedge with one RbO12 cuboctahedra, edges with two equivalent TaO6 octahedra, and a faceface with one RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 32–43°. There are a spread of Ta–O bond distances ranging from 1.90–2.13 Å. In the third Ta+4.13+ site, Ta+4.13+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four equivalent TaO5 square pyramids, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Ta–O bond distances ranging from 2.05–2.20 Å. In the fourth Ta+4.13+ site, Ta+4.13+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 square pyramids, and edges with three equivalent TaO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are three shorter (1.97 Å) and three longer (2.05 Å) Ta–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Ta+4.13+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ta+4.13+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta+4.13+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two Ta+4.13+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Ta+4.13+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ta+4.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTaO3 by Materials Project

RbTaO3 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.81 Å) and two longer (2.88 Å) Rb–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.94–2.08 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 octahedral tilt angles are 4°. There are a spread of Ta–O bond distances ranging from 1.83–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Rb1+ and three Ta5+ atoms to form distorted edge-sharing ORbTa3 trigonal pyramids. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3TaO8 by Materials Project

Rb3TaO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight O atoms to form RbO8 hexagonal bipyramids that share corners with four equivalent TaO8 hexagonal bipyramids, corners with four equivalent ORb3TaO trigonal bipyramids, and edges with two equivalent TaO8 hexagonal bipyramids. There are four shorter (2.98 Å) and four longer (3.01 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.41 Å. Ta is bonded to eight O atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent RbO8 hexagonal bipyramids, corners with four equivalent ORb3TaO trigonal bipyramids, and edges with two equivalent RbO8 hexagonal bipyramids. There are four shorter (2.03 Å) and four longer (2.08 Å) Ta–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five Rb, one Ta, and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded to three Rb, one Ta, and one O atom to form distorted ORb3TaO trigonal bipyramids that share a cornercorner with one RbO8 hexagonal bipyramid, a cornercorner with one TaO8 hexagonal bipyramid, corners with ten equivalent ORb3TaO trigonal bipyramids, and an edgeedge with one ORb3TaO trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTaO3 by Materials Project

RbTaO3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.84–2.95 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 RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (1.94 Å) and three longer (2.16 Å) Ta–O bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTaO3 by Materials Project

RbTaO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.37 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.21 Å. There are two inequivalent Ta5+ sites. In the first 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 1.81–2.39 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 1.82–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to three Rb1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTaO3 by Materials Project

RbTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Rb–O bond lengths are 2.88 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 RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ta2O5 by Materials Project

Rb2Ta2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–2.99 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 1°. There are a spread of Ta–O bond distances ranging from 2.04–2.11 Å. In the second Ta4+ site, Ta4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ta–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ta4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTa2O6 by Materials Project

RbTa2O6 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (3.02 Å) and one longer (3.06 Å) Rb–O bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Ta atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Ta6O19 by Materials Project

Rb8Ta6O19 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.29 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–O bond distances ranging from 1.84–2.35 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 1.83–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in an octahedral geometry to six Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8Ta6O23 by Materials Project

Rb8Ta6O23 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.44 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.81–3.15 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.40 Å. In the fourth Rb site, Rb is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.51 Å. In the fifth Rb site, Rb is bonded to six O atoms to form edge-sharing RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.81–3.11 Å. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.41 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.81–2.42 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ta–O bond distances ranging from 1.82–2.37 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Ta atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to three Rb and two Ta atoms. In the third O site, O is bonded in a 5-coordinate geometry to five Rb atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Rb and two Ta atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Ta atoms. In the sixth O site, O is bonded to six Ta atoms to form edge-sharing OTa6 octahedra. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Ta atoms. In the eighth O site, O is bonded to two Rb and two Ta atoms to form distorted ORb2Ta2 tetrahedra that share a cornercorner with one ORb2Ta2 tetrahedra and an edgeedge with one OTa6 octahedra. In the ninth O site, O is bonded in a distorted single-bond geometry to four Rb and one Ta atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Ta atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Rb and one Ta atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Rb atoms.

36 MATERIALS SCIENCE↗