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DOE OSTI2020

Materials Data on KTa5O13 by Materials Project

KTa5O13 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.11 Å. There are three inequivalent Ta5+ sites. In the first 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 51–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.22 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the third 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 32–55°. There are a spread of Ta–O bond distances ranging from 1.89–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9Ta10O30 by Materials Project

K9Ta10O30 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. In the second K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. In the third K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.85 Å. In the fourth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with ten KO12 cuboctahedra, faces with six KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are two shorter (2.82 Å) and ten longer (2.85 Å) K–O bond lengths. In the fifth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with eleven KO12 cuboctahedra, faces with five KO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.83–2.85 Å. There are five 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 faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 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 faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.04 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 faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 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 faces with eight KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ta–O bond lengths. In the fifth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with seven KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ta–O bond distances ranging from 1.99–2.03 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the second O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the third O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the fourth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the fifth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the sixth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the seventh O site, O is bonded in a distorted linear geometry to four K and two equivalent Ta atoms. In the eighth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the ninth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the tenth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the twelfth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the thirteenth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to four K and two Ta atoms. In the fifteenth O site, O is bonded in a distorted linear geometry to four K and two equivalent Ta atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to three K and two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTaO3 by Materials Project

KTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent O2- atoms to form KO12 cuboctahedra that share corners with twelve equivalent KO12 cuboctahedra, faces with six equivalent KO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All K–O bond lengths are 2.85 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 KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.02 Å. O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3TaO8 by Materials Project

K3TaO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.72 Å. In the second K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with four equivalent TaO8 hexagonal bipyramids, corners with four equivalent OK3TaO trigonal bipyramids, and edges with two equivalent TaO8 hexagonal bipyramids. There are four shorter (2.82 Å) and four longer (2.88 Å) K–O bond lengths. Ta is bonded to eight O atoms to form distorted TaO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent OK3TaO trigonal bipyramids, and edges with two equivalent KO8 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 to three K, one Ta, and one O atom to form distorted OK3TaO trigonal bipyramids that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one TaO8 hexagonal bipyramid, corners with ten equivalent OK3TaO trigonal bipyramids, and an edgeedge with one OK3TaO trigonal bipyramid. The O–O bond length is 1.51 Å. In the second O site, O is bonded in a 7-coordinate geometry to one K, one Ta, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ta8O21 by Materials Project

K3Ta8O21 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.28 Å. There are two inequivalent Ta+4.88+ sites. In the first Ta+4.88+ site, Ta+4.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are three shorter (1.93 Å) and three longer (2.11 Å) Ta–O bond lengths. In the second Ta+4.88+ site, Ta+4.88+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. 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 one K1+ and three equivalent Ta+4.88+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta+4.88+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta+4.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ta2O5 by Materials Project

K2Ta2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.96 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 2°. There are four shorter (2.03 Å) and two longer (2.05 Å) Ta–O bond lengths. In the second Ta4+ site, Ta4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.98 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 K1+ and two equivalent Ta4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent K1+ and two Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Ta4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ta4O11 by Materials Project

K2Ta4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.24 Å. There are two inequivalent Ta5+ sites. In the first 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. In the second 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 42°. There are a spread of Ta–O bond distances ranging from 1.97–2.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ta11O30 by Materials Project

K6Ta11O30 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.08 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.38 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.97 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share faces with two equivalent KO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of K–O bond distances ranging from 2.71–3.27 Å. There are seven inequivalent Ta+4.91+ sites. In the first Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ta–O bond distances ranging from 1.85–2.15 Å. In the second Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.10 Å. In the third Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Ta–O bond distances ranging from 1.94–2.19 Å. In the fourth Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Ta–O bond distances ranging from 1.86–2.22 Å. In the fifth Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form distorted corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ta–O bond distances ranging from 1.84–2.16 Å. In the sixth Ta+4.91+ site, Ta+4.91+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Ta–O bond distances ranging from 1.95–2.07 Å. In the seventh Ta+4.91+ site, Ta+4.91+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ta–O bond distances ranging from 2.02–2.60 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and four Ta+4.91+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta+4.91+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ta+4.91+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two equivalent Ta+4.91+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ta+4.91+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two Ta+4.91+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ta+4.91+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Ta+4.91+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two equivalent Ta+4.91+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Ta+4.91+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Ta+4.91+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTa2O6 by Materials Project

KTa2O6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K is bonded in a hexagonal planar geometry to six O atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) K–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 36–38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ta–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent K 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 2-coordinate geometry to one K and two Ta atoms.

36 MATERIALS SCIENCE↗