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DOE OSTI2020

Materials Data on Ba2GdC2(O2F)3 by Materials Project

Ba2GdC2(O2F)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five O2- and four F1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.92 Å. There are a spread of Ba–F bond distances ranging from 2.61–2.86 Å. Gd3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Gd–O bond distances ranging from 2.46–2.58 Å. There are two shorter (2.34 Å) and one longer (2.35 Å) Gd–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Gd3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2C(NO)2 by Materials Project

Gd2O2CN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four equivalent O2- atoms. All Gd–N bond lengths are 2.61 Å. There are three shorter (2.28 Å) and one longer (2.33 Å) Gd–O bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one C4+ atom. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Re2Si2C by Materials Project

Gd2Re2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Gd–Si bond distances ranging from 3.06–3.15 Å. Both Gd–C bond lengths are 2.66 Å. Re3+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. There are two shorter (2.46 Å) and one longer (2.48 Å) Re–Si bond lengths. The Re–C bond length is 1.95 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Gd3+, three equivalent Re3+, and one Si4- atom. The Si–Si bond length is 2.60 Å. C4- is bonded to four equivalent Gd3+ and two equivalent Re3+ atoms to form edge-sharing CGd4Re2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Gd2C3O9F4 by Materials Project

K4Gd2C3O9F4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.80–3.23 Å. There are a spread of K–F bond distances ranging from 2.56–2.92 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.70–3.07 Å. Both K–F bond lengths are 2.95 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.85–2.91 Å. Both K–F bond lengths are 2.70 Å. Gd3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Gd–O bond distances ranging from 2.44–2.70 Å. There are a spread of Gd–F bond distances ranging from 2.25–2.36 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 are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two equivalent Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, two equivalent Gd3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2NbInO7 by Materials Project

Gd2NbInO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.25–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.58 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–53°. There are four shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are two shorter (2.16 Å) and four longer (2.19 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra and an edgeedge with one OGd2In2 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent In3+ atoms to form a mixture of edge and corner-sharing OGd2In2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Nb5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Sb4Au3 by Materials Project

Gd3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Gd–Au bond lengths are 3.06 Å. There are four shorter (3.43 Å) and four longer (3.50 Å) Gd–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.81 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Gd3+ and three equivalent Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4(GeS4)3 by Materials Project

Gd4(GeS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–3.37 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Gd–S bond distances ranging from 2.81–3.01 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Ge4+ atom. In the second S2- site, S2- is bonded to three Gd3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SGd3Ge tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Gd3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Gd(PO4)2 by Materials Project

Na3Gd(PO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.83 Å. In the second 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 2.40–2.60 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.57 Å. In the fourth 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 2.34–2.90 Å. In the fifth 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 2.26–3.00 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.79 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.64 Å. There are three 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 NaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Gd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Na1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Gd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Gd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2InSbO7 by Materials Project

Gd2InSbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.25–2.68 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.59 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are two shorter (2.16 Å) and four longer (2.20 Å) In–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–54°. There are four shorter (2.00 Å) and two longer (2.03 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent In3+ atoms to form OGd2In2 tetrahedra that share corners with six OGd2In2 tetrahedra and an edgeedge with one OGd4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one In3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Sc2S7 by Materials Project

Gd3Sc2S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share corners with two equivalent GdS6 octahedra, corners with six equivalent ScS6 octahedra, an edgeedge with one ScS6 octahedra, edges with three equivalent GdS6 octahedra, edges with two equivalent GdS7 pentagonal bipyramids, and faces with two equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–72°. There are a spread of Gd–S bond distances ranging from 2.77–3.07 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent ScS6 octahedra, corners with four equivalent GdS7 pentagonal bipyramids, edges with two equivalent GdS6 octahedra, and edges with six equivalent GdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.72 Å) and four longer (2.73 Å) Gd–S bond lengths. Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one GdS6 octahedra, corners with two equivalent ScS6 octahedra, corners with six equivalent GdS7 pentagonal bipyramids, edges with five equivalent ScS6 octahedra, and an edgeedge with one GdS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–50°. There are a spread of Sc–S bond distances ranging from 2.54–2.67 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Gd3+ and three equivalent Sc+2.50+ atoms to form distorted SGd2Sc3 trigonal bipyramids that share corners with five equivalent SGd3Sc tetrahedra, an edgeedge with one SGd3Sc tetrahedra, and edges with four equivalent SGd2Sc3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms. In the third S2- site, S2- is bonded to three Gd3+ and one Sc+2.50+ atom to form distorted SGd3Sc tetrahedra that share corners with three equivalent SGd3Sc tetrahedra, corners with five equivalent SGd2Sc3 trigonal bipyramids, and an edgeedge with one SGd2Sc3 trigonal bipyramid. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Sc+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(GdTe2)2 by Materials Project

Ba(GdTe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.77 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing GdTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Gd–Te bond distances ranging from 3.09–3.17 Å. In the second Gd3+ site, Gd3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing GdTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Gd–Te bond distances ranging from 3.09–3.16 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Gd3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Gd3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent Ba2+ and three equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd3 square pyramids. In the fourth Te2- site, Te2- is bonded to two equivalent Ba2+ and three Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeBa2Gd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4(SiS4)3 by Materials Project

Gd4(SiS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–3.34 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Gd–S bond distances ranging from 2.80–3.01 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom. In the second S2- site, S2- is bonded to three Gd3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SGd3Si tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGd2(GeO3)4 by Materials Project

CaGd2(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.57 Å) Ca–O bond lengths. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.25 Å) and two longer (2.52 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.45 Å) Gd–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent GdO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Ge–O bond distances ranging from 1.74–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Gd3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2ScNbO7 by Materials Project

Gd2ScNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.24–2.62 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.57 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–58°. There are two shorter (2.11 Å) and four longer (2.12 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–51°. There are four shorter (2.00 Å) and two longer (2.03 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra and an edgeedge with one OGd2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OGd2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+, one Sc3+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSBr by Materials Project

GdSBr is Baddeleyite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded to four equivalent S2- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing GdS4Br3 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.75–2.77 Å. There are a spread of Gd–Br bond distances ranging from 2.96–3.12 Å. S2- is bonded to four equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTiClO3 by Materials Project

GdTiO3Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 3-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are a spread of Gd–O bond distances ranging from 2.20–2.55 Å. There are a spread of Gd–Cl bond distances ranging from 2.93–3.14 Å. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.86–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGd(ClO)2 by Materials Project

GdLa(OCl)2 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Gd–O bond lengths are 2.31 Å. There are four shorter (3.18 Å) and one longer (3.19 Å) Gd–Cl bond lengths. La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.38 Å. There are one shorter (3.16 Å) and four longer (3.17 Å) La–Cl bond lengths. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Gd3+ and four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GdCl6 by Materials Project

K3GdCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.05–3.69 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.90 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.67 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.67–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Gd–Cl bond distances ranging from 2.63–2.71 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Gd3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five K1+ and one Gd3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Gd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗