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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd2Mn3Sb3O14 by Materials Project

Gd2Mn3Sb3O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with four MnO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.33–2.51 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, and edges with six SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.57 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to eight O2- atoms to form distorted MnO8 hexagonal bipyramids that share edges with two equivalent MnO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.59 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–51°. There is four shorter (1.98 Å) and two longer (2.01 Å) Mn–O bond length. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four SbO6 octahedra, edges with two equivalent GdO8 hexagonal bipyramids, and edges with four MnO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Sb–O bond distances ranging from 1.97–2.02 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent MnO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.96 Å) and four longer (2.00 Å) Sb–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two Mn+2.33+ atoms to form OGd2Mn2 tetrahedra that share corners with six OGd2Mn2 tetrahedra and an edgeedge with one OGd2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+2.33+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+, one Mn+2.33+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OGd2MnSb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Mn+2.33+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Mn+2.33+, and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MnSbO7 by Materials Project

Gd2MnSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.55 Å. In the second Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.59 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (1.98 Å) and four longer (2.11 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent MnO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are four shorter (1.99 Å) and two longer (2.05 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with twelve OGd4 tetrahedra and edges with four equivalent OGd2MnSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to two Gd3+, one Mn3+, and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OGd2MnSb tetrahedra.

36 MATERIALS SCIENCE↗