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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd2ReO5 by Materials Project

Gd2ReO5 crystallizes in the tetragonal P4/n 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 2.29–2.67 Å. There are two inequivalent Re4+ sites. In the first Re4+ site, Re4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. In the second Re4+ site, Re4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with twelve equivalent OGd3Re tetrahedra and edges with two equivalent OGd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Gd3+ and one Re4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Gd3+ and one Re4+ atom to form a mixture of distorted edge and corner-sharing OGd3Re tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3ReO8 by Materials Project

Gd3ReO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.62 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.62 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.82–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Re7+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Gd3+ and one Re7+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3ReO7 by Materials Project

Gd3ReO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.67 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent ReO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent ReO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Gd–O bond distances ranging from 2.26–2.78 Å. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.91 Å) and four longer (2.00 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Re5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Gd3+ and two equivalent Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(ReO5)3 by Materials Project

Gd(ReO5)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.49 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Gd atom. In the second O site, O is bonded in a single-bond geometry to one Re atom. In the third O site, O is bonded in a single-bond geometry to one Gd atom. In the fourth O site, O is bonded in a single-bond geometry to one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one Re atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Gd and one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one Re atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Gd and one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Gd atom.

36 MATERIALS SCIENCE↗