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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd3Y(FeO3)4 by Materials Project

Gd3Y(FeO3)4 crystallizes in the monoclinic Pm 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 2.28–2.74 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 2.28–2.74 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 2.27–2.75 Å. Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are four shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Y3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Gd3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Gd3+, one Y3+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Gd3+, one Y3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OGdYFe2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Gd3+, one Y3+, and two equivalent Fe3+ atoms to form distorted corner-sharing OGdYFe2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y by Materials Project

Gd3Y is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to eight equivalent Gd and four equivalent Y atoms to form GdGd8Y4 cuboctahedra that share corners with twelve equivalent GdGd8Y4 cuboctahedra, edges with eight equivalent YGd12 cuboctahedra, edges with sixteen equivalent GdGd8Y4 cuboctahedra, faces with four equivalent YGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Y4 cuboctahedra. All Gd–Gd bond lengths are 3.57 Å. All Gd–Y bond lengths are 3.57 Å. Y is bonded to twelve equivalent Gd atoms to form YGd12 cuboctahedra that share corners with twelve equivalent YGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Y4 cuboctahedra, faces with six equivalent YGd12 cuboctahedra, and faces with twelve equivalent GdGd8Y4 cuboctahedra.

36 MATERIALS SCIENCE↗