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Materials Data on TbGd(PO4)2 by Materials Project

TbGd(PO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.41 Å) Tb–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.43 Å) Gd–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Tb3+, one Gd3+, and one P5+ atom.

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Materials Data on Gd4CoB13 by Materials Project

Gd4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Gd–B bond distances ranging from 2.60–2.93 Å. Co3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.19 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Gd3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.14 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Gd3+ and three B+1.15- atoms. There is two shorter (1.81 Å) and one longer (1.90 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Gd3+, one Co3+, and four B+1.15- atoms. Both B–B bond lengths are 1.81 Å.

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Materials Data on LaGdN2 by Materials Project

GdLaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent N3- atoms to form GdN6 octahedra that share corners with six equivalent LaN6 octahedra, edges with six equivalent GdN6 octahedra, and edges with six equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Gd–N bond lengths are 2.54 Å. La3+ is bonded to six equivalent N3- atoms to form LaN6 octahedra that share corners with six equivalent GdN6 octahedra, edges with six equivalent GdN6 octahedra, and edges with six equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All La–N bond lengths are 2.62 Å. N3- is bonded to three equivalent Gd3+ and three equivalent La3+ atoms to form a mixture of edge and corner-sharing NLa3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Ba2GdReO6 by Materials Project

Ba2GdReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 3.01 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.27 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Re5+ atom.

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Materials Data on BaGdCuS3 by Materials Project

BaGdCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.61 Å. Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, edges with two equivalent GdS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.75 Å) and four longer (2.79 Å) Gd–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent GdS6 octahedra. There are two shorter (2.33 Å) and two longer (2.44 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Gd3+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Li3Gd(NO3)6 by Materials Project

Li3Gd(NO3)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.11 Å. Gd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.47–2.55 Å. There are six inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.32 Å. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the sixth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Gd3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Gd3+, and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Gd3+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Gd3+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one N5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Gd3+, and one N5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one N5+ atom.

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Materials Data on GdAg(WO4)2 by Materials Project

AgGdW2O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.61 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. Ag1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one W6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded to three W6+ and one Ag1+ atom to form distorted edge-sharing OAgW3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one W6+, and one Ag1+ atom.

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Materials Data on Gd3BeCrS7 by Materials Project

BeGd3CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.09 Å) and three longer (2.11 Å) Be–S bond lengths. Gd3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.68–3.43 Å. Cr3+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.41 Å) and three longer (2.44 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and two equivalent Cr3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent Gd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent Gd3+ atoms.

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Materials Data on KGdTiO4 by Materials Project

KGdTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.97 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.21–2.76 Å. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom.

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Materials Data on Nd3GdZr4O14 by Materials Project

GdNd3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.30 Å. Nd3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.35 Å) Nd–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.26 Å) and two longer (2.33 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.26–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six ONdGdZr2 tetrahedra. In the second O2- site, O2- is bonded to one Gd3+, one Nd3+, and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing ONdGdZr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing ONd2Zr2 tetrahedra.

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Materials Data on GdY3(FeO3)4 by Materials Project

GdY3(FeO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.74 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.74 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.72 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 35–38°. 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 35–38°. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Y3+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Y3+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two 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 Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Y3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OY2Fe2 trigonal pyramids.

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Materials Data on Ba4Gd(CuO3)3 by Materials Project

Ba4Gd(CuO3)3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.90 Å. Gd3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.25 Å. Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (2.05 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Gd3+, and one Cu+2.33+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms to form distorted corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

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Materials Data on RbGd(MoO4)2 by Materials Project

RbGd(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.04 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.61 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Mo6+ atom.

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Materials Data on GdZr6(PO4)9 by Materials Project

GdZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Gd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.41 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.24 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

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Materials Data on Sr2GdCu2RuO8 by Materials Project

RuSr2GdCu2O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent RuO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.75–3.06 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Gd–O bond lengths are 2.44 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 6°. There is four shorter (1.95 Å) and two longer (1.96 Å) Ru–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.95–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru5+ atoms.

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Materials Data on Gd3Lu2(GaO4)3 by Materials Project

Gd3Lu2Ga3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Lu–O bond lengths are 2.19 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.52 Å) Gd–O bond lengths. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ga–O bond lengths are 1.88 Å. O2- is bonded in a 4-coordinate geometry to one Lu3+, two equivalent Gd3+, and one Ga3+ atom.

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Materials Data on Sr2GdMnCrO7 by Materials Project

GdSr2MnCrO7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.73 Å. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share corners with four equivalent GdO12 cuboctahedra, faces with four equivalent GdO12 cuboctahedra, faces with four equivalent CrO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.54–2.73 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent CrO6 octahedra, and faces with four equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Cr–O bond distances ranging from 1.94–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with four equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.88–1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded to five Sr2+ and one Cr5+ atom to form distorted OSr5Cr octahedra that share corners with four equivalent OSr5Cr octahedra and edges with eight OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cr5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Gd3+, one Cr5+, and one Mn2+ atom.

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DOE OSTI2020

Materials Data on Gd3Sc2Al3O12 by Materials Project

Gd3Sc2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.50 Å) Gd–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Sc–O bond lengths are 2.12 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Al–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one Sc3+, and one Al3+ atom.

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