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DOE OSTI2020

Materials Data on Gd13Ge6O31F by Materials Project

Gd13Ge6O31F crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO7 pentagonal bipyramid, corners with three GeO4 tetrahedra, edges with six GdO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.64 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with five GdO7 pentagonal bipyramids, corners with three GeO4 tetrahedra, edges with three GdO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.74 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.40 Å) Gd–O bond lengths. In the fourth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GdO6F pentagonal bipyramid, corners with three GeO4 tetrahedra, edges with six GdO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.65 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- and one F1- atom to form distorted GdO6F pentagonal bipyramids that share corners with five GdO7 pentagonal bipyramids, corners with three GeO4 tetrahedra, edges with three GdO7 pentagonal bipyramids, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.73 Å. The Gd–F bond length is 2.45 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six GdO7 pentagonal bipyramids and edges with two GdO7 pentagonal bipyramids. There is three shorter (1.77 Å) and one longer (1.78 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with six GdO7 pentagonal bipyramids and edges with two GdO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of distorted edge and corner-sharing OGd4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Gd3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3NCl6 by Materials Project

Gd3NCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to one N3- and six Cl1- atoms. The Gd–N bond length is 2.25 Å. There are a spread of Gd–Cl bond distances ranging from 2.69–2.98 Å. In the second Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Gd–N bond length is 2.26 Å. There are a spread of Gd–Cl bond distances ranging from 2.68–3.32 Å. In the third Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Gd–N bond lengths. There are a spread of Gd–Cl bond distances ranging from 2.86–3.27 Å. N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Gd3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Gd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a square co-planar geometry to four Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9GdO20 by Materials Project

GdCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Gd–O bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the third O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Gd and three Ce atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first 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 2.24–2.61 Å. In the second 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 2.11–2.68 Å. In the third Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.79 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 2.19–2.77 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 2.22–2.70 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 2.23–2.82 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four O2- atoms to form corner-sharing ZrO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.84–2.09 Å. In the second Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 square pyramids that share corners with two equivalent ZrO4 tetrahedra and a cornercorner with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 1.88–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 square pyramids that share corners with two equivalent ZrO6 octahedra and a cornercorner with one ZrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Zr–O bond distances ranging from 1.95–2.19 Å. In the fifth Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO5 square pyramids, and a cornercorner with one ZrO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 1.95–2.23 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.38 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Gd3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form distorted OGd2Zr2 trigonal pyramids that share corners with two equivalent OGd4 tetrahedra and an edgeedge with one OGd2Zr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form distorted OGd2Zr2 tetrahedra that share an edgeedge with one OGd4 tetrahedra and an edgeedge with one OGd2Zr2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Gd3+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and one Zr4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3RuO7 by Materials Project

Gd3RuO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Gd–O bond distances ranging from 2.23–2.49 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.93 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Gd–O bond distances ranging from 2.23–2.49 Å. In the fourth 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 2.28–2.58 Å. In the fifth 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 2.31–2.55 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 2.34–2.54 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ru–O bond distances ranging from 1.93–2.01 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ru–O bond distances ranging from 1.96–2.00 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Ru trigonal pyramids. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the third O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the fourth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Ru trigonal pyramids. In the fifth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3Ru trigonal pyramid. In the sixth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Ru trigonal pyramids. In the seventh O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with seven OGd3Ru trigonal pyramids, and edges with two OGd4 tetrahedra. In the eighth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with seven OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3Ru trigonal pyramid. In the ninth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ and one Ru5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ru5+ atoms. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ru5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ru5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3NbO7 by Materials Project

Gd3NbO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Gd–O bond distances ranging from 2.22–2.50 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Gd–O bond distances ranging from 2.21–2.52 Å. In the third 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 2.17–2.66 Å. In the fourth 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 2.17–2.65 Å. In the fifth 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 2.18–2.81 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 2.19–2.81 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share corners with two GdO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Nb–O bond distances ranging from 1.91–1.93 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share corners with two GdO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Nb–O bond distances ranging from 1.90–1.94 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Gd3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y5O12 by Materials Project

Gd3Y5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.39 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Gd–O bond distances ranging from 2.30–2.38 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the fourth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.37 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the sixth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three GdO6 octahedra, corners with three YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.28–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three GdO6 octahedra, corners with three YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids.

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 Gd2(Ga3Co)3 by Materials Project

Gd2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Gd–Ga bond distances ranging from 2.99–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.53–2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.52–2.57 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, two equivalent Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, two equivalent Co, and six Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, three Co, and five Ga atoms. There are one shorter (2.69 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Gd, three Co, and five Ga atoms. There are one shorter (2.81 Å) and one longer (2.84 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAgGe by Materials Project

GdAgGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to six equivalent Ag and five Ge atoms. There are two shorter (3.23 Å) and four longer (3.38 Å) Gd–Ag bond lengths. There are one shorter (3.01 Å) and four longer (3.05 Å) Gd–Ge bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Gd, two equivalent Ag, and four Ge atoms. Both Ag–Ag bond lengths are 3.14 Å. There are two shorter (2.76 Å) and two longer (2.80 Å) Ag–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Ag atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdBrO2 by Materials Project

GdO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six O and three equivalent Br atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.35 Å. There are one shorter (3.15 Å) and two longer (3.28 Å) Gd–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSnPt by Materials Project

GdPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.06 Å) and one longer (3.10 Å) Gd–Pt bond lengths. There are two shorter (3.25 Å) and four longer (3.39 Å) Gd–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.81 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.86 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Gd and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGd by Materials Project

CsGd is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Gd atoms to form CsCs6Gd6 cuboctahedra that share corners with eighteen equivalent CsCs6Gd6 cuboctahedra, edges with six equivalent CsCs6Gd6 cuboctahedra, edges with twelve equivalent GdCs6Gd6 cuboctahedra, faces with eight equivalent CsCs6Gd6 cuboctahedra, and faces with twelve equivalent GdCs6Gd6 cuboctahedra. All Cs–Cs bond lengths are 3.95 Å. All Cs–Gd bond lengths are 4.39 Å. Gd is bonded to six equivalent Cs and six equivalent Gd atoms to form GdCs6Gd6 cuboctahedra that share corners with eighteen equivalent GdCs6Gd6 cuboctahedra, edges with six equivalent GdCs6Gd6 cuboctahedra, edges with twelve equivalent CsCs6Gd6 cuboctahedra, faces with eight equivalent GdCs6Gd6 cuboctahedra, and faces with twelve equivalent CsCs6Gd6 cuboctahedra. All Gd–Gd bond lengths are 3.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Ga by Materials Project

Gd3Ga 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 Ga atoms to form distorted GdGd8Ga4 cuboctahedra that share corners with twelve equivalent GdGd8Ga4 cuboctahedra, edges with eight equivalent GaGd12 cuboctahedra, edges with sixteen equivalent GdGd8Ga4 cuboctahedra, faces with four equivalent GaGd12 cuboctahedra, and faces with fourteen equivalent GdGd8Ga4 cuboctahedra. All Gd–Gd bond lengths are 3.37 Å. All Gd–Ga bond lengths are 3.37 Å. Ga is bonded to twelve equivalent Gd atoms to form GaGd12 cuboctahedra that share corners with twelve equivalent GaGd12 cuboctahedra, edges with twenty-four equivalent GdGd8Ga4 cuboctahedra, faces with six equivalent GaGd12 cuboctahedra, and faces with twelve equivalent GdGd8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCO4 by Materials Project

GdCO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Gd–O bond distances ranging from 2.25–2.82 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Gd atoms. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent Gd and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent Gd and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdYCo4 by Materials Project

GdYCo4 is Cubic Laves-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Y and twelve Co atoms. There are two shorter (3.16 Å) and two longer (3.18 Å) Gd–Y bond lengths. There are a spread of Gd–Co bond distances ranging from 3.02–3.04 Å. Y is bonded in a 12-coordinate geometry to four equivalent Gd and twelve Co atoms. There are a spread of Y–Co bond distances ranging from 3.02–3.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Gd, three equivalent Y, and six Co atoms to form a mixture of corner, edge, and face-sharing CoGd3Y3Co6 cuboctahedra. There are two shorter (2.58 Å) and four longer (2.59 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Gd, three equivalent Y, and six Co atoms to form a mixture of corner, edge, and face-sharing CoGd3Y3Co6 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.60 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInAu by Materials Project

GdAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.12 Å) and one longer (3.19 Å) Gd–Au bond lengths. There are two shorter (3.31 Å) and four longer (3.45 Å) Gd–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Au–In bond lengths are 2.85 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Au–In bond lengths are 2.95 Å. In is bonded in a 4-coordinate geometry to six equivalent Gd and four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Mn17C3 by Materials Project

Gd2Mn17C3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a trigonal planar geometry to four Mn and three equivalent C atoms. There are one shorter (3.20 Å) and three longer (3.38 Å) Gd–Mn bond lengths. All Gd–C bond lengths are 2.49 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form distorted MnGd2Mn10 cuboctahedra that share corners with four equivalent MnGd2Mn10 cuboctahedra, corners with two equivalent CGd2Mn4 octahedra, faces with four equivalent MnGd2Mn10 cuboctahedra, and faces with four equivalent CGd2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–Mn bond distances ranging from 2.42–2.65 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.67 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–Mn bond length is 2.58 Å. The Mn–C bond length is 1.90 Å. In the fourth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. The Mn–Mn bond length is 2.34 Å. C is bonded to two equivalent Gd and four Mn atoms to form CGd2Mn4 octahedra that share corners with two equivalent MnGd2Mn10 cuboctahedra, corners with four equivalent CGd2Mn4 octahedra, and faces with four equivalent MnGd2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.

36 MATERIALS SCIENCE↗