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DOE OSTI2020

Materials Data on Gd3Ti2MnSi3 by Materials Project

Gd3Ti2MnSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Gd is bonded in a 7-coordinate geometry to four equivalent Ti, two equivalent Mn, and five equivalent Si atoms. All Gd–Ti bond lengths are 3.38 Å. Both Gd–Mn bond lengths are 2.84 Å. There are a spread of Gd–Si bond distances ranging from 2.81–3.03 Å. Ti is bonded in a 6-coordinate geometry to six equivalent Gd, two equivalent Ti, and six equivalent Si atoms. Both Ti–Ti bond lengths are 2.92 Å. All Ti–Si bond lengths are 3.02 Å. Mn is bonded to six equivalent Gd atoms to form distorted face-sharing MnGd6 octahedra. Si is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd7Ti8O26 by Materials Project

Gd7Ti8O26 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share an edgeedge with one GdO7 hexagonal pyramid, edges with three TiO6 octahedra, and edges with three TiO5 trigonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.16–2.71 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 2.23–2.60 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 hexagonal pyramids that share corners with two TiO5 trigonal bipyramids, an edgeedge with one GdO8 hexagonal bipyramid, edges with three TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.19–2.65 Å. In the fourth 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 2.21–2.80 Å. In the fifth 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 2.25–2.88 Å. In the sixth 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 2.16–2.79 Å. In the seventh 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 2.14–2.74 Å. There are eight inequivalent Ti+3.88+ sites. In the first Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and an edgeedge with one GdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the second Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with three TiO6 octahedra, corners with two TiO5 trigonal bipyramids, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Ti–O bond distances ranging from 1.89–2.02 Å. In the third Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with three TiO6 octahedra, corners with two TiO5 trigonal bipyramids, and an edgeedge with one GdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Ti–O bond distances ranging from 1.81–2.01 Å. In the fourth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and an edgeedge with one GdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fifth Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with five TiO6 octahedra and an edgeedge with one GdO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 31–62°. There are a spread of Ti–O bond distances ranging from 1.83–1.99 Å. In the sixth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five TiO5 trigonal bipyramids, an edgeedge with one GdO8 hexagonal bipyramid, and edges with two equivalent GdO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the seventh Ti+3.88+ site, Ti+3.88+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share a cornercorner with one GdO7 hexagonal pyramid, corners with three TiO6 octahedra, and corners with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Ti–O bond distances ranging from 1.88–2.00 Å. In the eighth Ti+3.88+ site, Ti+3.88+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three TiO5 trigonal bipyramids, and an edgeedge with one GdO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.30 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and two Ti+3.88+ atoms. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OGd4 tetrahedra and edges with two OGd2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the fourth O2- site, O2- is bonded to two Gd3+ and two Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ti+3.88+ atoms. In the sixth O2- site, O2- is bonded to two Gd3+ and two Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Gd3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the sixteenth O2- site, O2- is bonded to two Gd3+ and two Ti+3.88+ atoms to form a mixture of distorted edge and corner-sharing OGd2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two Ti+3.88+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two Ti+3.88+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with five OGd4 tetrahedra and an edgeedge with one OGd2Ti2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two Ti+3.88+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and two Ti+3.88+ atoms. In the twenty-sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdWO5 by Materials Project

GdWO5 crystallizes in the monoclinic P2_1/c 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 2.32–2.50 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.14 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Gd and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Gd and one W atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and one W atom. In the fourth O site, O is bonded in a linear geometry to one Gd and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Gd and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Al3Ge4 by Materials Project

Gd2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to six Al and eight Ge atoms. There are a spread of Gd–Al bond distances ranging from 3.20–3.47 Å. There are a spread of Gd–Ge bond distances ranging from 3.12–3.19 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to four equivalent Gd and six Ge atoms. There are four shorter (2.58 Å) and two longer (2.80 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Gd and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.55–2.86 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, three Al, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.94 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGdCo17 by Materials Project

GdSmCo17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Gd–Co bond distances ranging from 2.99–3.23 Å. Sm is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.99–3.24 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to one Gd, one Sm, and ten Co atoms to form a mixture of distorted face, edge, and corner-sharing CoSmGdCo10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.67 Å. In the second Co site, Co is bonded to one Gd, two equivalent Sm, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoSm2GdCo9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.60 Å. In the third Co site, Co is bonded to two equivalent Gd, one Sm, and nine Co atoms to form a mixture of face, edge, and corner-sharing CoSmGd2Co9 cuboctahedra. There are two shorter (2.40 Å) and one longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to one Gd, one Sm, and ten Co atoms to form CoSmGdCo10 cuboctahedra that share corners with twenty-two CoSmGdCo10 cuboctahedra, edges with ten CoSm2GdCo9 cuboctahedra, and faces with eighteen CoSmGdCo10 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.57 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 2-coordinate geometry to one Gd and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to one Sm and thirteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGd(CuSn)4 by Materials Project

GdLa(CuSn)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.36 Å) and four longer (3.46 Å) Gd–Cu bond lengths. There are four shorter (3.38 Å) and four longer (3.57 Å) Gd–Sn bond lengths. La is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.45 Å) La–Cu bond lengths. There are four shorter (3.39 Å) and four longer (3.59 Å) La–Sn bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.55 Å) and four longer (2.67 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Gd and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.65 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent La, and four Sn atoms. All Cu–Sn bond lengths are 2.62 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent La and five Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Gd and five Cu atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent La, and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Si3Ni by Materials Project

Gd2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded to three equivalent Ni and nine Si atoms to form a mixture of edge and face-sharing GdSi9Ni3 cuboctahedra. There are two shorter (3.04 Å) and one longer (3.05 Å) Gd–Ni bond lengths. There are a spread of Gd–Si bond distances ranging from 3.04–3.14 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms. All Ni–Si bond lengths are 2.34 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms. There are two shorter (2.34 Å) and one longer (2.35 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdDy by Materials Project

Gd(Dy) is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded to six equivalent Dy and six equivalent Gd atoms to form DyGd6Dy6 cuboctahedra that share corners with eighteen equivalent DyGd6Dy6 cuboctahedra, edges with six equivalent DyGd6Dy6 cuboctahedra, edges with twelve equivalent GdGd6Dy6 cuboctahedra, faces with eight equivalent DyGd6Dy6 cuboctahedra, and faces with twelve equivalent GdGd6Dy6 cuboctahedra. All Dy–Dy bond lengths are 3.58 Å. All Dy–Gd bond lengths are 3.53 Å. Gd is bonded to six equivalent Dy and six equivalent Gd atoms to form GdGd6Dy6 cuboctahedra that share corners with eighteen equivalent GdGd6Dy6 cuboctahedra, edges with six equivalent GdGd6Dy6 cuboctahedra, edges with twelve equivalent DyGd6Dy6 cuboctahedra, faces with eight equivalent GdGd6Dy6 cuboctahedra, and faces with twelve equivalent DyGd6Dy6 cuboctahedra. All Gd–Gd bond lengths are 3.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMoO5 by Materials Project

GdMoO5 crystallizes in the monoclinic P2_1/c 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 2.29–2.51 Å. Mo is bonded in a distorted tetrahedral geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.47 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Gd and one Mo atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Gd and one Mo atom. In the fourth O site, O is bonded in a distorted linear geometry to one Gd and one Mo atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Mo atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAl4Ni by Materials Project

GdNiAl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Gd–Ni bond lengths are 3.24 Å. There are a spread of Gd–Al bond distances ranging from 2.98–3.32 Å. Ni is bonded in a 7-coordinate geometry to two equivalent Gd and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.30–2.49 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent Gd and six Al atoms. There are four shorter (2.88 Å) and two longer (2.97 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three equivalent Gd, one Ni, and four equivalent Al atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Gd, three equivalent Ni, and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAlNi4 by Materials Project

GdNi4Al crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–3.14 Å. There are one shorter (2.88 Å) and two longer (2.89 Å) Gd–Al bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Gd, six Ni, and three equivalent Al atoms to form NiGd3Al3Ni6 cuboctahedra that share corners with nine equivalent AlGd3Ni9 cuboctahedra, corners with twelve NiGd4Al2Ni6 cuboctahedra, edges with six equivalent NiGd3Al3Ni6 cuboctahedra, faces with three equivalent AlGd3Ni9 cuboctahedra, and faces with twenty NiGd3Al3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.37 Å. There are one shorter (2.88 Å) and two longer (2.89 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded to four equivalent Gd, six Ni, and two equivalent Al atoms to form distorted NiGd4Al2Ni6 cuboctahedra that share corners with four equivalent AlGd3Ni9 cuboctahedra, corners with twenty NiGd3Al3Ni6 cuboctahedra, edges with ten NiGd4Al2Ni6 cuboctahedra, faces with six equivalent AlGd3Ni9 cuboctahedra, and faces with sixteen NiGd3Al3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.54 Å. Both Ni–Al bond lengths are 2.39 Å. In the third Ni site, Ni is bonded to four equivalent Gd, six Ni, and two equivalent Al atoms to form distorted NiGd4Al2Ni6 cuboctahedra that share corners with four equivalent AlGd3Ni9 cuboctahedra, corners with twenty NiGd3Al3Ni6 cuboctahedra, edges with ten NiGd4Al2Ni6 cuboctahedra, faces with six equivalent AlGd3Ni9 cuboctahedra, and faces with sixteen NiGd3Al3Ni6 cuboctahedra. Both Ni–Al bond lengths are 2.39 Å. Al is bonded to three equivalent Gd and nine Ni atoms to form distorted AlGd3Ni9 cuboctahedra that share corners with twenty-one NiGd3Al3Ni6 cuboctahedra, edges with six equivalent AlGd3Ni9 cuboctahedra, faces with two equivalent AlGd3Ni9 cuboctahedra, and faces with twenty-one NiGd3Al3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdErCo4 by Materials Project

ErGdCo4 is Cubic Laves-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Gd and twelve Co atoms. There are three shorter (3.08 Å) and one longer (3.10 Å) Er–Gd bond lengths. There are a spread of Er–Co bond distances ranging from 2.94–2.98 Å. Gd is bonded in a 12-coordinate geometry to four equivalent Er and twelve Co atoms. There are a spread of Gd–Co bond distances ranging from 2.94–2.98 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. There are four shorter (2.51 Å) and two longer (2.53 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded to three equivalent Er, three equivalent Gd, and six Co atoms to form a mixture of face, edge, and corner-sharing CoGd3Er3Co6 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.51 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd7Y5Nb4O28 by Materials Project

Gd7Y5Nb4O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Gd–O bond distances ranging from 2.25–2.50 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Gd–O bond distances ranging from 2.24–2.51 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two NbO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Gd–O bond distances ranging from 2.24–2.50 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.42 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.42 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.43 Å. In the seventh Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.42 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two NbO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Y–O bond distances ranging from 2.23–2.48 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Y–O bond distances ranging from 2.23–2.46 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one YO7 pentagonal bipyramid, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two NbO6 octahedra, an edgeedge with one GdO7 pentagonal bipyramid, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Y–O bond distances ranging from 2.22–2.48 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two GdO7 pentagonal bipyramids, corners with two YO7 pentagonal bipyramids, an edgeedge with one GdO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, corners with three YO7 pentagonal bipyramids, edges with two GdO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, corners with three YO7 pentagonal bipyramids, edges with two GdO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Nb–O bond distances ranging from 1.94–2.07 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with two GdO7 pentagonal bipyramids, corners with two YO7 pentagonal bipyramids, an edgeedge with one GdO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Nb–O bond distances ranging from 1.93–2.08 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Y3+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form OGd2Y2 tetrahedra that share corners with ten OGd3Y tetrahedra and edges with three OGd2Y2 tetrahedra. In the tenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form OGd2Y2 tetrahedra that share corners with ten OGd4 tetrahedra and edges with three OGd2Y2 tetrahedra. In the eleventh O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form OGd3Y tetrahedra that share corners with ten OGd3Y tetrahedra and edges with three OGd2YNb tetrahedra. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Y tetrahedra and edges with three OGd2YNb tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Y3+, and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form OGd3Y tetrahedra that share corners with ten OGd2Y2 tetrahedra and edges with three OGd3Y tetrahedra. In the eighteenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd2Y2 tetrahedra and edges with three OGd2YNb tetrahedra. In the nineteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form OGd2Y2 tetrahedra that share corners with ten OGd3Y tetrahedra and edges with three OGd2YNb tetrahedra. In the twentieth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form OGd2Y2 tetrahedra that share corners with ten OGd4 tetrahedra and edges with three OGd2YNb tetrahedra. In the twenty-first O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd2Y2 tetrahedra and edges with three OGd3Y tetrahedra. In the twenty-second O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd2Y2 tetrahedra and edges with three OGd4 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Gd3+, two Y3+, and one Nb5+ atom to form distorted OGdY2Nb tetrahedra that share corners with six OGd2Y2 tetrahedra and edges with three OGd3Y tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd2Y2 tetrahedra and edges with three OGd4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd3Y tetrahedra and edges with three OGd2Y2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd3Y tetrahedra and edges with three OGd2Y2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one Gd3+, two Y3+, and one Nb5+ atom to form distorted OGdY2Nb tetrahedra that share corners with six OGd3Y tetrahedra and edges with three OGd2Y2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Gd3+, one Y3+, and one Nb5+ atom to form distorted OGd2YNb tetrahedra that share corners with six OGd4 tetrahedra and edges with three OGd2Y2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2CoNi3 by Materials Project

Gd2CoNi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to three equivalent Co and nine Ni atoms to form a mixture of edge and face-sharing GdCo3Ni9 cuboctahedra. All Gd–Co bond lengths are 2.99 Å. There are three shorter (2.99 Å) and six longer (3.01 Å) Gd–Ni bond lengths. Co is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ni atoms. All Co–Ni bond lengths are 2.29 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Co atoms. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdNiGe3 by Materials Project

GdNiGe3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ge atoms. All Gd–Ni bond lengths are 3.18 Å. There are a spread of Gd–Ge bond distances ranging from 3.10–3.23 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Gd and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.30–2.37 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Gd, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Gd, two equivalent Ni, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.92 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Gd, two equivalent Ni, and five Ge atoms. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Magnetic interactions of 4 f electrons in the topological insulator chalcogenide Bi 2 Se 3

Here, the gap opening mechanism of a topological insulator, the quantum anomalous Hall effect and the axion physics are still pressing open questions and a microscopic viewpoint to further understand the role of magnetism in topology is highly desirable. In this work we have performed a micro scopic investigation, by means of electron spin resonance (ESR) along with complementary bulk measurements, on the chalcogenide (Bi 1-x Gd x ) 2 Se 3 (x = 0, 0.001, 0.002 and 0.006). Our analysis of the Gd 3+ spin dynamics reveal no significant change of the Fermi surface as a function of Gd 3+ concentration, which indicates that the 4f magnetism is different from the non-local effects induced by transition metals (d electrons) substitutions. Additionally, we observe an unusual evolution of the Gd 3+ ESR spectra as a function of the applied magnetic field, which we discuss considering the magnetic interaction between Gd 3+ 4f electrons and impurity centers such as Se vacancies. This interaction would give rise to a local weak antilocalization effect surrounding the Gd 3+ ions. Such mechanism is observable due to particular details of the Gd 3+ 4f electrons magnetism in this system compared to d electrons. Our work points out that rare earth substitutions in this model topological insulator is a promising path to explore the axion insulating systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Technical Evaluation of Accelerated Basin De-Inventory Material Addition to Sludge Batch 11 (Rev. 1)

The Accelerated Basin De-inventory (ABD) program involves discarding spent nuclear fuel that is currently stored in L-Basin to the Defense Waste Processing Facility (DWPF) for vitrification. The first ABD discards will occur during the preparation of Sludge Batch (SB) 11. Savannah River Mission Completion has requested that the Savannah River National Laboratory assess the technical gaps related to the increased gadolinium poisoning requirement and the impacts of performing the Low Temperature Aluminum Dissolution (LTAD) process in Tank 51 with H-Canyon discards present. The following summarizes the evaluation of the impacts of increasing the quantity of gadolinium (and related topics) from what was previously evaluated in the SRNL studies of gadolinium-poisoned ABD material solubility, the overall ABD flowsheet review, and increasing the fissile mass loading in glass: 1) Based on literature surveys, there is no indication that organic interactions with gadolinium will be significant at the high pH (typically >13) conditions of the Concentration, Storage, and Transfer Facilities. Any interactions of gadolinium with organics in DWPF are not expected to adversely impact DWPF or downstream facilities. Thus, there is little-to-no residual risk from organic interactions with gadolinium [Gap closed]; 2) Adding depleted uranium to ABD material, targeting 235 U enrichment of 4.90% within each transfer window, will mitigate potential impacts from an increase in soluble 235 U enrichment during sludge washing and LTAD. The plan to take advantage of previous transfers and allow 235 U enrichment of >5% during the final transfer window carries a risk that Tank 51 supernate will have a 235 U enrichment of >5%, which should be evaluated for acceptance; 3) Increasing the gadolinium mass ratio to 3.0:1 Gd: 235 U(eq SLU ) should lead to the same or higher partitioning of gadolinium into the solid phase within the DWPF Chemical Process Cell, resulting in both liquid and solid phases with expected partitioning of Gd consistent with the prior solubility study [Gap closed for SB11]; 4) There are no expected impacts on DWPF melt temperature and melter operations due to the minimal ~0.2 weight percent (wt%) increase in Gd concentration relative to previous sludge batches [Gap closed for SB11]; 5) As observed previously, Gd is expected to enter the off-gas system via physical entrainment, but at a slightly higher concentration than what was observed for SB9 melter off-gas pluggage deposits (0.07 wt%) [Gap closed for SB11] ; 6) There are no expected impacts on DWPF recycle or the Recycle Collection Tank glycolate destruction process. [Gap closed for SB11]; 7) Gd is projected to be a trace component in the SB11 glass (<0.5 wt%) and can be ignored for process control. Trace components do not significantly impact glass durability, thus the conclusions of the previous Product Consistency Test evaluation at a fissile mass loading of 2,500 g fissile/m3 glass still applies to SB11. The ~0.1 wt% increase in Gd2O3 concentration relative to the previous study will not impact the predictability of SB11 glass with the DWPF Product Composition Control System (PCCS) models for durability or the acceptability of glass according to the Waste Acceptance Product Specifications (WAPS) criterion for product consistency [Gap closed for SB11]; 8) No additional Toxicity Characteristic Leaching Procedure testing is necessary for SB11 and the hazardous waste specification of the SB11 DWPF waste form is unchanged after the addition of the ABD stream [Gap closed for SB11]. The following summarizes the evaluation of the impacts of adding two-thirds of the ABD material to Tank 51 prior to LTAD: 1) The addition of two-thirds of the ABD increases overall aluminum mass from 1.39×10 4 kg to 1.64×10 4 kg (15.5% ABD Al). The form of the insoluble portion of the Al resulting from ABD addition should be the more readily dissolved Al(OH) 3 and amorphous forms. The portion of the ABD aluminum that is processed by LTAD is expected to be completely soluble, thus requiring that less of the boehmite in the sludge be dissolved to reach the same Al target in the SB. [Gap closed for SB11]; The expected LTAD impact on other components, as related primarily to the components in ABD, are discussed. Gd is expected to remain insoluble during LTAD and not impact the solubility of other components. [Gap closed for SB11]; The addition of two-thirds of the ABD increases overall projected SB11 uranium mass from 4,740 kg to 13,100 kg (63% ABD U) and the projected plutonium mass from 86.0 kg to 89.5 kg (3.9% ABD Pu). The addition of all of the ABD increases overall projected SB11 uranium mass from 4,740 kg to 16,100 kg (70% ABD U) and the projected plutonium mass from 86.0 kg to 90.4 kg (5.3% ABD Pu). The 235 U enrichment will be ≤5%. The fissile uranium will be adequately poisoned by Gd and the fissile Pu will be adequately poisoned by Fe from the sludge. [Gap closed for SB11]; There is a low risk that ABD addition will impact the rheology or pumpability of the slurry. There is a low but higher risk of ABD addition prior to LTAD impacting the settling rate; Based on the evaluation of adding two-thirds of the ABD material and all of the ABD material prior to the LTAD process, there is no volume or mass limit that would need to be imposed on ABD additions prior to LTAD. [Gap closed for SB11]. Revision 1 of this report addresses a variation on the ABD additions and LTAD strategy where sodium hydroxide additions for LTAD may be performed intermittently or concurrently with an ABD addition window. The proposed change does not alter the conclusions of this evaluation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1972

Gadolinium-hydrogen ion exchange of zirconium phosphate

The Gd(+3)/H(+) ion exchange on a commercial zirconium phosphate ion exchanger was investigated in chloride, sulfate, and phosphate solutions of Gd(+3) at gadolinium concentrations of 0.001 to 1 millimole per cc and in the pH range of 0 to 3.5. Relatively low Gd(+3) capacities, in the range of 0.01 to 0.1 millimole per g of ion exchanger were found at room temperature. A significant difference in Gd(+3) sorption was observed, depending on whether the ion exchanger was converted from initial conditions of greater or lesser Gd(+3) sorption than the specific final conditions. Correlations were found between decrease in Gd(+3) capacity and loss of exchanger phosphate groups due to hydrolysis during washing and between increase in capacity and treatment with H3PO4. Fitting of the experimental data to ideal ion exchange equilibrium expressions indicated that each Gd(+3) ion is sorbed on only one site of the ion exchanger. The selectivity quotient was determined to be 2.5 + or - 0.4 at room temperature on gadolinium desorption in chloride solutions.

Liu, D. C.↗