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Materials Data on Gd4NiB13 by Materials Project

Gd4NiB13 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 2.58–2.91 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.20 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 2.13 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 (1.79 Å) and one longer (1.94 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 Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.82 Å.

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Materials Data on EuGdTi2O7 by Materials Project

GdEuTi2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with four equivalent EuO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.55 Å. Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with two equivalent EuO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Eu–O bond distances ranging from 2.23–2.57 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent EuO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent GdO8 hexagonal bipyramids, and edges with four equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–47°. All Ti–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Eu3+ atoms to form corner-sharing OEu2Gd2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Eu3+, and two Ti4+ atoms.

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Materials Data on Gd2Fe5Si8 by Materials Project

Gd2Fe5Si8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six Si2- atoms. There are three shorter (2.91 Å) and three longer (2.97 Å) Gd–Si bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to seven Si2- atoms to form distorted edge-sharing FeSi7 hexagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.35–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to seven Si2- atoms to form distorted edge-sharing FeSi7 hexagonal pyramids. There are a spread of Fe–Si bond distances ranging from 2.29–2.43 Å. In the third Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si2- atoms. There are two shorter (2.34 Å) and six longer (2.40 Å) Fe–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 7-coordinate geometry to seven Fe2+ atoms. In the second Si2- site, Si2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the third Si2- site, Si2- is bonded in a 7-coordinate geometry to three equivalent Gd3+ and four Fe2+ atoms. In the fourth Si2- site, Si2- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Fe2+ atoms.

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Materials Data on Rb3GdF6 by Materials Project

Rb3GdF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Rb–F bond lengths are 2.81 Å. In the second Rb1+ site, Rb1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Rb–F bond lengths are 2.58 Å. Gd3+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.22 Å) and two longer (2.26 Å) Gd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Rb1+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Rb1+ and one Gd3+ atom.

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Materials Data on GdTiCdSbO7 by Materials Project

GdTiCdSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with four equivalent CdO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.61 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent SbO6 octahedra, edges with two equivalent CdO8 hexagonal bipyramids, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.96 Å) and four longer (1.98 Å) Ti–O bond length. Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids, edges with four equivalent GdO8 hexagonal bipyramids, edges with two equivalent TiO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.67 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent TiO6 octahedra, edges with two equivalent GdO8 hexagonal bipyramids, and edges with four equivalent CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–47°. There are four shorter (1.98 Å) and two longer (2.04 Å) Sb–O bond lengths. 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 4-coordinate geometry to two equivalent Cd2+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, one Ti4+, one Cd2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Cd2+ atoms to form corner-sharing OGd2Cd2 tetrahedra.

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Materials Data on Cs2LiGdCl6 by Materials Project

Cs2LiGdCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent GdCl6 octahedra. All Cs–Cl bond lengths are 3.77 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.66 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.68 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Gd3+ atom.

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Materials Data on Gd2TiZnO6 by Materials Project

Gd2ZnTiO6 crystallizes in the monoclinic P2_1/c 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 2.28–2.78 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ti4+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded to two equivalent Gd3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OGd2TiZn trigonal pyramids.

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Materials Data on GdVB4 by Materials Project

GdVB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.64–2.79 Å. V3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of V–B bond distances ranging from 2.30–2.33 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent V3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.84–1.86 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent V3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.82 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent V3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent V3+, and three B+1.50- atoms.

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Materials Data on GdPaTc2 by Materials Project

PaGdTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.98 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Gd–Tc bond lengths are 2.98 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa3+ and four equivalent Gd3+ atoms.

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Materials Data on GdAs2Au by Materials Project

GdAuAs2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are a spread of Gd–As bond distances ranging from 2.96–3.17 Å. Au3+ is bonded to four equivalent As3- atoms to form a mixture of distorted corner and edge-sharing AuAs4 tetrahedra. There are two shorter (2.80 Å) and two longer (2.82 Å) Au–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Au3+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to four equivalent Gd3+ and three equivalent As3- atoms. There are one shorter (2.60 Å) and two longer (2.87 Å) As–As bond lengths.

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Materials Data on GdMn4(CuO4)3 by Materials Project

GdCu3Mn4O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.55–2.63 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.95 Å) and four longer (2.01 Å) Mn–O bond length. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.90 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two equivalent Mn+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+, two Mn+4.50+, and one Cu1+ atom.

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Materials Data on NaGd3GeS7 by Materials Project

NaGd3GeS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form face-sharing NaS6 octahedra. There are three shorter (2.71 Å) and three longer (2.74 Å) Na–S bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–3.32 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to three equivalent Gd3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four equivalent Gd3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Ge4+ atom.

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Materials Data on Cs2GdAgCl6 by Materials Project

Cs2GdAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent GdCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All Cs–Cl bond lengths are 3.86 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.68 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.78 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Gd3+, and one Ag1+ atom.

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Materials Data on BaGdCo2O5 by Materials Project

GdBaCo2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO5 square pyramids. There are four shorter (2.74 Å) and eight longer (3.03 Å) Ba–O bond lengths. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.42 Å. Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five equivalent CoO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There is four shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+2.50+ atoms to form a mixture of edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co+2.50+ atoms.

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Materials Data on Sr2GdCu2IrO8 by Materials Project

IrSr2GdCu2O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent IrO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.69–3.17 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.45 Å) Gd–O bond lengths. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with four equivalent IrO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ir–O bond distances ranging from 1.93–2.03 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one IrO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.95 Å) and one longer (2.23 Å) Cu–O bond lengths. 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 Ir5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuIr octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ir5+ atoms.

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Materials Data on Sr2GdTa(CuO4)2 by Materials Project

Sr2GdTa(CuO4)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.81–3.07 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.46 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent CuO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ta–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TaO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.25 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu2+ atoms.

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Materials Data on Yb3GdSb3 by Materials Project

Yb3GdSb3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent GdSb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent GdSb6 octahedra, a faceface with one GdSb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are three shorter (3.20 Å) and three longer (3.40 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent GdSb6 octahedra, corners with twelve YbSb6 octahedra, edges with six YbSb6 octahedra, faces with two YbSb6 octahedra, and faces with three equivalent GdSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.21 Å) and three longer (3.38 Å) Yb–Sb bond lengths. In the third Yb2+ site, Yb2+ is bonded to six equivalent Sb3- atoms to form distorted YbSb6 octahedra that share corners with three equivalent GdSb6 octahedra, corners with twelve YbSb6 octahedra, edges with three equivalent YbSb6 octahedra, edges with three equivalent GdSb6 octahedra, a faceface with one GdSb6 octahedra, and faces with four YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are three shorter (3.20 Å) and three longer (3.39 Å) Yb–Sb bond lengths. Gd3+ is bonded to six equivalent Sb3- atoms to form distorted GdSb6 octahedra that share corners with six equivalent GdSb6 octahedra, corners with nine YbSb6 octahedra, edges with six YbSb6 octahedra, and faces with five YbSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are three shorter (3.18 Å) and three longer (3.40 Å) Gd–Sb bond lengths. Sb3- is bonded to six Yb2+ and two equivalent Gd3+ atoms to form a mixture of distorted edge, corner, and face-sharing SbYb6Gd2 hexagonal bipyramids.

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Materials Data on SrGdCuSe3 by Materials Project

SrCuGdSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven Se2- atoms to form distorted SrSe7 pentagonal bipyramids that share corners with six equivalent GdSe6 octahedra, corners with three equivalent CuSe4 tetrahedra, edges with four equivalent GdSe6 octahedra, edges with two equivalent SrSe7 pentagonal bipyramids, edges with three equivalent CuSe4 tetrahedra, and faces with two equivalent SrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Sr–Se bond distances ranging from 3.14–3.44 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent GdSe6 octahedra, corners with six equivalent SrSe7 pentagonal bipyramids, edges with two equivalent GdSe6 octahedra, edges with four equivalent SrSe7 pentagonal bipyramids, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Gd–Se bond distances ranging from 2.90–2.92 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent SrSe7 pentagonal bipyramids, corners with two equivalent CuSe4 tetrahedra, edges with four equivalent GdSe6 octahedra, and edges with three equivalent SrSe7 pentagonal bipyramids. There are a spread of Cu–Se bond distances ranging from 2.47–2.53 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu1+ atoms to form distorted SeSr2Gd2Cu2 octahedra that share corners with two equivalent SeSr2Gd2Cu2 octahedra, corners with four equivalent SeSr2Gd2Cu square pyramids, edges with two equivalent SeSr2Gd2Cu2 octahedra, and edges with three equivalent SeSr2Gd2Cu square pyramids. The corner-sharing octahedral tilt angles are 3°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Gd3+, and one Cu1+ atom. In the third Se2- site, Se2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and one Cu1+ atom to form distorted SeSr2Gd2Cu square pyramids that share corners with four equivalent SeSr2Gd2Cu2 octahedra, edges with three equivalent SeSr2Gd2Cu2 octahedra, and edges with two equivalent SeSr2Gd2Cu square pyramids. The corner-sharing octahedra tilt angles range from 46–88°.

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