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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ThTa2O7 by Materials Project

ThTa2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.85 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ta–O bond distances ranging from 1.93–2.12 Å. In the second 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 an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.21 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Th4+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Th4+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OTh3Ta tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Th4+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Ta2O9 by Materials Project

Ta2Th2O9 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.33–2.82 Å. In the second Th4+ site, Th4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.87 Å. In the third Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.24–2.83 Å. There are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–62°. There are a spread of Ta–O bond distances ranging from 1.92–2.16 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There are four shorter (1.98 Å) and two longer (2.04 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°. There are a spread of Ta–O bond distances ranging from 1.93–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Th4+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ta5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Th4+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Th4+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Th4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Th4+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Th4+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Th4+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Th4+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4Ta18O53 by Materials Project

Th4Ta18O53 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are four inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Th–O bond distances ranging from 2.26–2.67 Å. In the second Th4+ site, Th4+ is bonded to six O2- atoms to form distorted edge-sharing ThO6 octahedra. There are three shorter (2.29 Å) and three longer (2.34 Å) Th–O bond lengths. In the third Th4+ site, Th4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.24 Å) and three longer (2.47 Å) Th–O bond lengths. In the fourth Th4+ site, Th4+ is bonded to six O2- atoms to form distorted edge-sharing ThO6 octahedra. There are three shorter (2.29 Å) and three longer (2.34 Å) Th–O bond lengths. There are six inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.84–2.01 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 1.95–2.09 Å. In the third 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 1.90–2.11 Å. In the fourth 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 1.94–2.08 Å. In the fifth 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 1.90–2.10 Å. In the sixth 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 1.85–2.13 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Th4+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Th4+ and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Th4+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Th4+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and three equivalent Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Ta6O19 by Materials Project

Th2Ta6O19 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Th4+ is bonded to six equivalent O2- atoms to form distorted edge-sharing ThO6 octahedra. All Th–O bond lengths are 2.32 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.93–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗