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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GdTaO4 by Materials Project

GdTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.60 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.89–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTaO4 by Materials Project

GdTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.51 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.37 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTa3O9 by Materials Project

GdTa3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.55 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, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 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 edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.92–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3TaO7 by Materials Project

Gd3TaO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Gd–O bond distances ranging from 2.33–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.81 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Gd–O bond distances ranging from 2.23–2.45 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, corners with four GdO7 pentagonal bipyramids, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. 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 four GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTa4O12 by Materials Project

GdTa4O12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Gd–O bond distances ranging from 2.40–3.12 Å. Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Ta–O bond distances ranging from 1.93–2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Gd and two equivalent Ta atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Gd and two equivalent Ta atoms. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and two equivalent Ta atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Gd and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗