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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba6Ta9Ti7O42 by Materials Project

Ba6Ti7Ta9O42 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.86 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.23 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three TaO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, and edges with two TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 19–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. There are five inequivalent Ta+4.89+ sites. In the first Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. There are a spread of Ta–O bond distances ranging from 1.93–2.09 Å. In the second Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ta–O bond distances ranging from 1.97–2.04 Å. In the third Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TiO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the fourth Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Ta–O bond distances ranging from 1.94–2.09 Å. In the fifth Ta+4.89+ site, Ta+4.89+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.09 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Ta+4.89+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.89+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ti4+, and one Ta+4.89+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Ta+4.89+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta+4.89+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Ta+4.89+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ta+4.89+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.89+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta+4.89+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta+4.89+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two Ta+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti4+, and one Ta+4.89+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta+4.89+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta+4.89+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta+4.89+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta+4.89+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta+4.89+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ta4TiO15 by Materials Project

Ba3TiTa4O15 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six TaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Ti–O bond distances ranging from 1.77–2.25 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five TaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of Ta–O bond distances ranging from 1.95–2.05 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 BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ta–O bond distances ranging from 1.94–2.06 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–39°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ta4Ti4O21 by Materials Project

Ba3Ti4Ta4O21 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.21 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.24 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 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 and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Ta–O bond distances ranging from 1.92–2.06 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+, one Ti4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ta4TiO15 by Materials Project

Ba3TiTa4O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with two equivalent BaO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.81 Å) and eight longer (2.82 Å) Ba–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five equivalent TaO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–40°. There are a spread of Ta–O bond distances ranging from 1.91–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ta2Ti6O21 by Materials Project

Ba3Ti6Ta2O21 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.17 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of Ti–O bond distances ranging from 1.86–2.05 Å. Ta is bonded to six equivalent O atoms to form TaO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ba and three equivalent Ti atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Ti, and one Ta atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗