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DOE OSTI2020

Materials Data on GdUN2 by Materials Project

UGdN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U3+ is bonded to six equivalent N3- atoms to form UN6 octahedra that share corners with six equivalent GdN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 5°. All U–N bond lengths are 2.39 Å. Gd3+ is bonded to six equivalent N3- atoms to form GdN6 octahedra that share corners with six equivalent UN6 octahedra, edges with six equivalent UN6 octahedra, and edges with six equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Gd–N bond lengths are 2.53 Å. N3- is bonded to three equivalent U3+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing NGd3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Gd2NiPtO6 by Materials Project

Gd2PtNiO6 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 2.28–2.79 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Ni–O bond distances ranging from 2.07–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Pt4+, and one Ni2+ atom to form distorted corner-sharing OGd2NiPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Pt4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Pt4+, and one Ni2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on GdFe2BiO6 by Materials Project

GdFe2BiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 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 2.30–2.60 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Fe3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Gd3+, two equivalent Fe3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 tetrahedra.

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Materials Data on K2GdCuCl6 by Materials Project

K2GdCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent GdCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.68 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.66 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent GdCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Gd3+, and one Cu1+ atom.

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Materials Data on CaGdAlO4 by Materials Project

CaGdAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.63 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.85–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Gd3+, and one Al3+ atom to form distorted OCaGd4Al octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Gd3+, and one Al3+ atom to form distorted OCa4GdAl octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Gd3+, and two equivalent Al3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 7–54°.

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Materials Data on Cs2KGdCl6 by Materials Project

Cs2KGdCl6 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 KCl6 octahedra, and faces with four equivalent GdCl6 octahedra. All Cs–Cl bond lengths are 4.04 Å. K1+ is bonded to six equivalent Cl1- atoms to form KCl6 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 K–Cl bond lengths are 3.03 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent KCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Cl bond lengths are 2.67 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Gd3+ atom.

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Materials Data on Na3Gd(CO3)3 by Materials Project

Na3Gd(CO3)3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.64 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.69 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.53 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Gd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Gd3+, and one C4+ atom.

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Materials Data on GdAgSe2 by Materials Project

GdAgSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with twelve equivalent AgSe6 octahedra, edges with six equivalent GdSe6 octahedra, and faces with two equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Gd–Se bond lengths are 2.91 Å. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with twelve equivalent GdSe6 octahedra, edges with six equivalent AgSe6 octahedra, and faces with two equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ag–Se bond lengths are 2.92 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Ag1+ atoms.

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Materials Data on Gd3Cu3Sb4 by Materials Project

Gd3Cu3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.31 Å) and four longer (3.39 Å) Gd–Sb bond lengths. Cu1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.69 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Gd3+ and three equivalent Cu1+ atoms.

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Materials Data on Ba3Gd(BO2)9 by Materials Project

GdBa3B9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.93 Å) Ba–O bond lengths. Gd3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.33 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.

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Materials Data on BaLiGd2(MoO4)4 by Materials Project

LiBaGd2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.41 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.11 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.53 Å. There are two inequivalent Mo+5.75+ sites. In the first Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo+5.75+ site, Mo+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one Mo+5.75+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one Mo+5.75+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo+5.75+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ba2+, and one Mo+5.75+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Gd3+, and one Mo+5.75+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Gd3+, and one Mo+5.75+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo+5.75+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo+5.75+ atom.

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Materials Data on Gd2CoB3 by Materials Project

Gd2CoB3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine B3- atoms. There are six shorter (2.75 Å) and three longer (2.92 Å) Gd–B bond lengths. Co3+ is bonded in a trigonal planar geometry to three equivalent B3- atoms. All Co–B bond lengths are 1.96 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to six equivalent Gd3+ and three equivalent B3- atoms. All B–B bond lengths are 1.96 Å. In the second B3- site, B3- is bonded in a distorted trigonal planar geometry to six equivalent Gd3+ and three equivalent Co3+ atoms. In the third B3- site, B3- is bonded in a 9-coordinate geometry to six equivalent Gd3+ and three equivalent B3- atoms.

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Materials Data on Na3GdBr6 by Materials Project

Na3GdBr6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three equivalent GdBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are three shorter (2.98 Å) and three longer (3.10 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded to six Br1- atoms to form NaBr6 octahedra that share corners with three equivalent NaBr6 octahedra, corners with six equivalent GdBr6 octahedra, edges with three equivalent NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are three shorter (2.97 Å) and three longer (3.06 Å) Na–Br bond lengths. In the third Na1+ site, Na1+ is bonded to six Br1- atoms to form distorted NaBr6 octahedra that share corners with three equivalent GdBr6 octahedra, corners with six equivalent NaBr6 octahedra, edges with three equivalent NaBr6 octahedra, and a faceface with one GdBr6 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are three shorter (3.02 Å) and three longer (3.10 Å) Na–Br bond lengths. Gd3+ is bonded to six Br1- atoms to form GdBr6 octahedra that share corners with nine NaBr6 octahedra, edges with three equivalent NaBr6 octahedra, and a faceface with one NaBr6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are three shorter (2.84 Å) and three longer (2.86 Å) Gd–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Gd3+ atom. In the second Br1- site, Br1- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing BrNa3Gd trigonal pyramids.

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Materials Data on Ba2GdMoO6 by Materials Project

Ba2GdMoO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted 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 MoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.24 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are four shorter (2.28 Å) and two longer (2.30 Å) Gd–O bond lengths. Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mo–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Mo5+ atom.

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Materials Data on GdCo9Si4 by Materials Project

GdCo9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Gd–Si bond lengths are 3.22 Å. There are three inequivalent Co+1.44+ sites. In the first Co+1.44+ site, Co+1.44+ is bonded in a 6-coordinate geometry to two equivalent Co+1.44+ and four equivalent Si4- atoms. Both Co–Co bond lengths are 2.30 Å. There are two shorter (2.46 Å) and two longer (2.52 Å) Co–Si bond lengths. In the second Co+1.44+ site, Co+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.42 Å) Co–Si bond lengths. In the third Co+1.44+ site, Co+1.44+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms. All Co–Si bond lengths are 2.32 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Gd3+, nine Co+1.44+, and one Si4- atom. The Si–Si bond length is 2.79 Å.

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Materials Data on Gd2US5 by Materials Project

UGd2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U4+ is bonded to seven S2- atoms to form distorted edge-sharing US7 pentagonal bipyramids. There are a spread of U–S bond distances ranging from 2.66–2.86 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.84–3.01 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent U4+ and two equivalent Gd3+ atoms. In the second S2- site, S2- is bonded to one U4+ and four equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd4U trigonal bipyramids. In the third S2- site, S2- is bonded to one U4+ and four equivalent Gd3+ atoms to form a mixture of face, edge, and corner-sharing SGd4U square pyramids. In the fourth S2- site, S2- is bonded to one U4+ and four equivalent Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SGd4U square pyramids.

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Materials Data on Gd2ZrS5 by Materials Project

Gd2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.84–3.01 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.53–2.71 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form distorted SGd2Zr2 trigonal pyramids that share corners with four equivalent SGd4Zr square pyramids, corners with four SGd4Zr trigonal bipyramids, corners with six equivalent SGd2Zr2 trigonal pyramids, an edgeedge with one SGd4Zr square pyramid, edges with four SGd4Zr trigonal bipyramids, and an edgeedge with one SGd2Zr2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SGd4Zr trigonal bipyramids that share corners with five equivalent SGd4Zr square pyramids, corners with five SGd4Zr trigonal bipyramids, corners with four equivalent SGd2Zr2 trigonal pyramids, edges with two equivalent SGd4Zr square pyramids, edges with four equivalent SGd4Zr trigonal bipyramids, and edges with four equivalent SGd2Zr2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form SGd4Zr square pyramids that share corners with nine SGd4Zr trigonal bipyramids, corners with eight equivalent SGd2Zr2 trigonal pyramids, edges with two equivalent SGd4Zr square pyramids, edges with three SGd4Zr trigonal bipyramids, edges with two equivalent SGd2Zr2 trigonal pyramids, and a faceface with one SGd4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SGd4Zr trigonal bipyramids that share corners with four equivalent SGd4Zr square pyramids, corners with five SGd4Zr trigonal bipyramids, corners with four equivalent SGd2Zr2 trigonal pyramids, an edgeedge with one SGd4Zr square pyramid, edges with four equivalent SGd4Zr trigonal bipyramids, edges with four equivalent SGd2Zr2 trigonal pyramids, and a faceface with one SGd4Zr square pyramid.

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Materials Data on LiGd(WO4)2 by Materials Project

LiGd(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.47 Å) Li–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Gd–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom.

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