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Materials Data on GdTa3O9 by Materials Project

GdTa3O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.74 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ta–O bond distances ranging from 1.98–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, an edgeedge with one TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ta–O bond distances ranging from 1.95–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdTa3O9 by Materials Project

GdTa3O9 crystallizes in the monoclinic P2_1/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 2.37–2.51 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ta–O bond distances ranging from 1.96–2.04 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Ta–O bond distances ranging from 1.87–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2P4O13 by Materials Project

Gd2P4O13 crystallizes in the monoclinic C2/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 2.27–2.70 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2P4O13 by Materials Project

Gd2P4O13 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, edges with two equivalent GdO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.56 Å. 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 two equivalent GdO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GdO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2V2O7 by Materials Project

Gd2V2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six equivalent GdO8 hexagonal bipyramids and edges with six equivalent VO6 octahedra. There are two shorter (2.21 Å) and six longer (2.50 Å) Gd–O bond lengths. V4+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and edges with six equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All V–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2(WO4)3 by Materials Project

Gd2(WO4)3 crystallizes in the monoclinic C2/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 2.34–2.49 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.14 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.47 Å) Gd–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na5GdO4 by Materials Project

Na5GdO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.40 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.42 Å) and one longer (2.57 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.41 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.48 Å. Gd3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Gd–O bond distances ranging from 2.13–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Gd3+ atom to form a mixture of distorted edge and corner-sharing ONa3Gd trigonal pyramids. The corner-sharing octahedra tilt angles range from 45–87°. In the second O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form ONa5Gd octahedra that share corners with seven ONa5Gd octahedra, corners with three equivalent ONa3Gd trigonal pyramids, an edgeedge with one ONa5Gd octahedra, and an edgeedge with one ONa3Gd trigonal pyramid. The corner-sharing octahedra tilt angles range from 41–67°. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one Gd3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form ONa5Gd octahedra that share corners with five ONa5Gd octahedra, corners with three equivalent ONa3Gd trigonal pyramids, and an edgeedge with one ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 52–65°.

36 MATERIALS SCIENCE↗
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Materials Data on Na5GdO4 by Materials Project

Na5GdO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent GdO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.62 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GdO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent GdO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.48 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent GdO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four equivalent GdO4 tetrahedra, corners with four NaO4 trigonal pyramids, edges with two NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.39–2.41 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with eight NaO4 tetrahedra, corners with four NaO4 trigonal pyramids, edges with two NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Gd–O bond distances ranging from 2.17–2.21 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 53–60°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Gd3+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form a mixture of distorted corner and edge-sharing ONa5Gd octahedra. The corner-sharing octahedra tilt angles range from 53–60°.

36 MATERIALS SCIENCE↗
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Materials Data on Na5GdO4 by Materials Project

Na5GdO4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with four equivalent GdO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, edges with three NaO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are two shorter (2.23 Å) and two longer (2.54 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent GdO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, an edgeedge with one GdO4 tetrahedra, edges with two NaO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.52 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with six NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and edges with two NaO4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.40 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and edges with four equivalent NaO4 trigonal pyramids. There are two shorter (2.34 Å) and two longer (2.40 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. All Na–O bond lengths are 2.38 Å. In the sixth Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form NaO4 tetrahedra that share corners with four equivalent GdO4 tetrahedra and edges with six NaO4 tetrahedra. All Na–O bond lengths are 2.43 Å. Gd3+ is bonded to four O2- atoms to form GdO4 tetrahedra that share corners with twelve NaO4 tetrahedra, corners with four equivalent NaO4 trigonal pyramids, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Gd–O bond distances ranging from 2.21–2.27 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Gd3+ atom to form distorted ONa5Gd octahedra that share corners with two equivalent ONa5Gd octahedra, a cornercorner with one ONa6Gd pentagonal bipyramid, edges with four equivalent ONa5Gd octahedra, and edges with two equivalent ONa6Gd pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–68°. In the second O2- site, O2- is bonded to six Na1+ and one Gd3+ atom to form distorted ONa6Gd pentagonal bipyramids that share corners with two equivalent ONa5Gd octahedra, edges with four equivalent ONa5Gd octahedra, and edges with five equivalent ONa6Gd pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaGdS2 by Materials Project

NaGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent GdS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–S bond lengths are 2.96 Å. Gd3+ is bonded to six equivalent S2- atoms to form GdS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent GdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Gd–S bond lengths are 2.78 Å. S2- is bonded to three equivalent Na1+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing SNa3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on KGd2CuSe4 by Materials Project

KGd2CuSe4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.96 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with three equivalent GdSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with five equivalent GdSe6 octahedra, and edges with two equivalent CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Gd–Se bond distances ranging from 2.87–2.98 Å. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent GdSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Cu–Se bond lengths are 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted square co-planar geometry to two equivalent K1+ and four equivalent Gd3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent K1+, three equivalent Gd3+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing SeK2Gd3Cu octahedra. The corner-sharing octahedral tilt angles are 63°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Gd3+, and two equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GdB2ClO6 by Materials Project

Ba2Gd(BO3)2Cl crystallizes in the monoclinic P2_1/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 seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. Both Ba–Cl bond lengths are 3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.40 Å. Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.31–2.46 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 (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdFeB4 by Materials Project

GdFeB4 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 2.60–2.72 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Fe–B bond distances ranging from 2.21–2.29 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 Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.82 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Fe3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.73–1.86 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Gd3+, two equivalent Fe3+, and three B+1.50- atoms. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Gd3+, four equivalent Fe3+, and three B+1.50- atoms. The B–B bond length is 1.69 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Gd3Ni19B10 by Materials Project

GdGd2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two gadolinium molecules and one Gd2Ni19B10 framework. In the Gd2Ni19B10 framework, Gd3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Gd–B bond distances ranging from 2.78–2.92 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. In the second Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.08–2.15 Å. In the third Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.16 Å. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.11 Å) Ni–B bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.12–2.34 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.04 Å) and two longer (2.12 Å) Ni–B bond lengths. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.09 Å) and two longer (2.28 Å) Ni–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Gd3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.79 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Gd3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.03 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Gd3+ and eight Ni+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGdS2 by Materials Project

CsGdS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.51 Å. Gd3+ is bonded to six equivalent S2- atoms to form edge-sharing GdS6 octahedra. All Gd–S bond lengths are 2.82 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SCs3Gd3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdN by Materials Project

GdN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing GdN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–N bond lengths are 2.49 Å. N3- is bonded to six equivalent Gd3+ atoms to form a mixture of edge and corner-sharing NGd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Gd(PO4)2 by Materials Project

K3Gd(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.26 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.02 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.12 Å. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.53 Å. 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 three equivalent GdO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and an edgeedge with one GdO7 pentagonal bipyramid. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗