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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.47 Å) Gd–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAsO3 by Materials Project

GdAsO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing GdO6 pentagonal pyramids. There are a spread of Gd–O bond distances ranging from 2.32–2.49 Å. As3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAsO4 by Materials Project

GdAsO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with two equivalent GdO6 octahedra. There are two shorter (2.30 Å) and four longer (2.40 Å) Gd–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There is two shorter (1.71 Å) and two longer (1.73 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon-like structured and 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 2.41–2.44 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. All As–O bond lengths are 1.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/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 2.32–2.64 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.72 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2AsO5 by Materials Project

Gd2AsO5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.62 Å. There are two inequivalent As sites. In the first As site, As is bonded in a distorted square co-planar geometry to four equivalent O atoms. All As–O bond lengths are 1.84 Å. In the second As site, As is bonded in a distorted square co-planar geometry to four equivalent O atoms. All As–O bond lengths are 1.83 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Gd and one As atom to form a mixture of distorted edge and corner-sharing OGd3As tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to three equivalent Gd and one As atom. In the third O site, O is bonded to four equivalent Gd atoms to form OGd4 tetrahedra that share corners with four equivalent OGd3As tetrahedra and edges with six OGd4 tetrahedra. In the fourth O site, O is bonded to four equivalent Gd atoms to form OGd4 tetrahedra that share corners with twelve equivalent OGd3As tetrahedra and edges with two equivalent OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2As4O11 by Materials Project

Gd2As4O11 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 2.26–2.82 Å. There are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.78 Å. In the second As4+ site, As4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.78–2.50 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Gd3+ and one As4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two As4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one As4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and two As4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent As4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.47 Å) Gd–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗