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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeTaO4 by Materials Project

CeTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.84 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and one Ta5+ atom. In the third O2- site, O2- is bonded to three equivalent Ce3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OCe3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTa3O9 by Materials Project

CeTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.59 Å. There are two inequivalent Ta5+ sites. In the first 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 37°. There are a spread of Ta–O bond distances ranging from 1.93–2.24 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 two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ce3+ and two 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 3-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3TaO7 by Materials Project

Ce3TaO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with three equivalent CeO7 pentagonal bipyramids, edges with two equivalent TaO6 octahedra, and edges with two equivalent CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ce–O bond distances ranging from 2.30–2.71 Å. In the second Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.73 Å) Ce–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 CeO7 pentagonal bipyramids, and edges with four equivalent CeO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.00 Å) and four longer (2.03 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ce3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ce3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ta2O9 by Materials Project

Ce2Ta2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.77 Å. 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 0–19°. There are a spread of Ta–O bond distances ranging from 1.90–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Ce4+ 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 3-coordinate geometry to one Ce4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ce4+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTa7O19 by Materials Project

CeTa7O19 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.46 Å) and two longer (2.68 Å) Ce–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 1.92–2.49 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 trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and two 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 distorted bent 150 degrees geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTa7O19 by Materials Project

CeTa7O19 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.46–2.71 Å. There are five 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 1.93–2.51 Å. In the second 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 1.93–2.51 Å. In the third 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 1.93–2.51 Å. In the fourth 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 1.93–2.51 Å. In the fifth Ta5+ site, Ta5+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.02 Å) Ta–O bond lengths. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. The O–Ta bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. The O–Ta bond length is 2.51 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. The O–Ta bond length is 1.99 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. The O–Ta bond length is 2.04 Å. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+ and two Ta5+ atoms. The O–Ta bond length is 2.04 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and three Ta5+ atoms. The O–Ta bond length is 2.08 Å. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. The O–Ta bond length is 2.01 Å. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+ and three Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. The O–Ta bond length is 1.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTaO3 by Materials Project

CeTaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share corners with twelve equivalent CeO12 cuboctahedra, faces with six equivalent CeO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. All Ce–O bond lengths are 2.87 Å. Ta3+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent CeO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.03 Å. O2- is bonded in a distorted linear geometry to four equivalent Ce3+ and two equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗