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Materials Data on Gd2MgSe4 by Materials Project

MgGd2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.74 Å) and four longer (3.32 Å) Mg–Se bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.85–3.29 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGdTi2O6 by Materials Project

NaGdTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.71 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.70 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–33°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Gd3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Gd3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Gd3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Gd3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGd(C2O5)2 by Materials Project

LiGd(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.46 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.53 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Gd3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GdInS6 by Materials Project

Ba3GdInS6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.37 Å. Gd3+ is bonded to six equivalent S2- atoms to form distorted GdS6 pentagonal pyramids that share faces with two equivalent InS6 octahedra. All Gd–S bond lengths are 2.80 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share faces with two equivalent GdS6 pentagonal pyramids. All In–S bond lengths are 2.66 Å. S2- is bonded to four equivalent Ba2+, one Gd3+, and one In3+ atom to form a mixture of distorted face, edge, and corner-sharing SBa4GdIn octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
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Materials Data on RbGd3F10 by Materials Project

RbGd3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to sixteen F1- atoms to form distorted edge-sharing RbF16 tetrahedra. There are four shorter (2.86 Å) and twelve longer (3.31 Å) Rb–F bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.43 Å) Gd–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent Gd3+ atoms. In the second F1- site, F1- is bonded to one Rb1+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing FRbGd3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on GdGa3(BO3)4 by Materials Project

GdGa3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent O2- atoms to form distorted GdO6 pentagonal pyramids that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Gd–O bond lengths are 2.37 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GdO6 pentagonal pyramids and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.03 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 two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGdP2H4O9 by Materials Project

KGdP2H4O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.98 Å. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.30–2.55 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 and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.65 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 and a cornercorner with one PO4 tetrahedra. There is three shorter (1.53 Å) and one longer (1.65 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3GdV2O8 by Materials Project

Na3Gd(VO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 2.18 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.88 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Gd–O bond lengths are 2.27 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent GdO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.68 Å) and three longer (1.76 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Na1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Gd3+, and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGdCuS3 by Materials Project

SrGdCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share corners with six equivalent GdS6 octahedra, corners with three equivalent CuS4 tetrahedra, edges with four equivalent GdS6 octahedra, edges with two equivalent SrS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent SrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Sr–S bond distances ranging from 3.01–3.24 Å. Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with six equivalent SrS7 pentagonal bipyramids, edges with two equivalent GdS6 octahedra, edges with four equivalent SrS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Gd–S bond distances ranging from 2.74–2.79 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SrS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with four equivalent GdS6 octahedra, and edges with three equivalent SrS7 pentagonal bipyramids. There are two shorter (2.32 Å) and two longer (2.40 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Gd3+, and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu1+ atoms to form distorted SSr2Gd2Cu2 octahedra that share corners with two equivalent SSr2Gd2Cu2 octahedra, corners with four equivalent SSr2Gd2Cu square pyramids, edges with two equivalent SSr2Gd2Cu2 octahedra, and edges with three equivalent SSr2Gd2Cu square pyramids. The corner-sharing octahedral tilt angles are 6°. In the third S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and one Cu1+ atom to form distorted SSr2Gd2Cu square pyramids that share corners with four equivalent SSr2Gd2Cu2 octahedra, edges with three equivalent SSr2Gd2Cu2 octahedra, and edges with two equivalent SSr2Gd2Cu square pyramids. The corner-sharing octahedra tilt angles range from 47–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3MgAlS7 by Materials Project

MgGd3AlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with three equivalent GdS7 pentagonal bipyramids, edges with three equivalent GdS7 pentagonal bipyramids, faces with two equivalent MgS6 octahedra, and faces with three equivalent GdS7 pentagonal bipyramids. There are three shorter (2.54 Å) and three longer (2.61 Å) Mg–S bond lengths. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one MgS6 octahedra, corners with six equivalent GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one MgS6 octahedra, edges with four equivalent GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one MgS6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Gd–S bond distances ranging from 2.78–2.98 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with six equivalent GdS7 pentagonal bipyramids and edges with three equivalent GdS7 pentagonal bipyramids. There are one shorter (2.24 Å) and three longer (2.25 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Gd3+ and one Al3+ atom to form distorted corner-sharing SGd3Al tetrahedra. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Al3+ atom. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three equivalent Gd3+ atoms to form distorted SGd3Mg2 square pyramids that share corners with two equivalent SGd3Mg2 square pyramids, corners with three equivalent SGd3Al tetrahedra, edges with four equivalent SGd3Mg2 square pyramids, and faces with two equivalent SGd3Mg2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GdGaSe5 by Materials Project

Ba2GdGaSe5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.62 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share edges with two equivalent GdSe6 octahedra and edges with two equivalent GaSe4 tetrahedra. There are a spread of Gd–Se bond distances ranging from 2.85–3.07 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share edges with two equivalent GdSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.38–2.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Gd3+, and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Gd3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing SeBa4Ga square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGd2Si3O10 by Materials Project

BaGd2Si3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent GdO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.25–2.41 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GdO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GdO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Gd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Gd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Gd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Gd3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2GdTaO6 by Materials Project

GdEu2TaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.24 Å. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent TaO6 octahedra. All Eu–O bond lengths are 2.99 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to one Gd3+, four equivalent Eu2+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2ZnPtO6 by Materials Project

Gd2PtZnO6 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 2.29–2.84 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are four shorter (2.11 Å) and two longer (2.13 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Pt4+, and one Zn2+ atom to form distorted corner-sharing OGd2ZnPt trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Pt4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Pt4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGd2Ag3Se5 by Materials Project

CsGd2Ag3Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.81 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share a cornercorner with one GdSe6 octahedra, corners with four equivalent AgSe4 tetrahedra, edges with four equivalent GdSe6 octahedra, and edges with five AgSe4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Gd–Se bond distances ranging from 2.91–2.98 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with six AgSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.65 Å) and two longer (2.74 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with four equivalent GdSe6 octahedra, corners with four AgSe4 tetrahedra, edges with three equivalent GdSe6 octahedra, and an edgeedge with one AgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–59°. There are a spread of Ag–Se bond distances ranging from 2.71–2.80 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and three Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Ag1+ atoms. In the third Se2- site, Se2- is bonded to one Cs1+, three equivalent Gd3+, and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SeCsGd3Ag2 octahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗
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Materials Data on K2GdNb5O15 by Materials Project

GdK2Nb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.22 Å. Gd3+ is bonded to twelve O2- atoms to form GdO12 cuboctahedra that share faces with two equivalent GdO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.59 Å) and eight longer (2.70 Å) Gd–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.98 Å) and four longer (2.01 Å) Nb–O bond length. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–37°. There are a spread of Nb–O bond distances ranging from 1.93–2.09 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Gd3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCu5Se4 by Materials Project

GdCu5Se4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with twelve CuSe4 tetrahedra, edges with two equivalent GdSe6 octahedra, edges with four equivalent CuSe6 octahedra, and edges with six CuSe4 tetrahedra. There are four shorter (2.87 Å) and two longer (2.88 Å) Gd–Se bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with twelve CuSe4 tetrahedra, edges with two equivalent CuSe6 octahedra, edges with four equivalent GdSe6 octahedra, and edges with six CuSe4 tetrahedra. There are four shorter (2.77 Å) and two longer (2.82 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one GdSe6 octahedra, corners with five equivalent CuSe6 octahedra, corners with six CuSe4 tetrahedra, an edgeedge with one CuSe6 octahedra, edges with two equivalent GdSe6 octahedra, and edges with three CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–57°. All Cu–Se bond lengths are 2.54 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CuSe6 octahedra, corners with five equivalent GdSe6 octahedra, corners with six CuSe4 tetrahedra, an edgeedge with one GdSe6 octahedra, edges with two equivalent CuSe6 octahedra, and edges with three CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–56°. There are a spread of Cu–Se bond distances ranging from 2.44–2.48 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Gd3+ and five Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeGd2Cu5 pentagonal bipyramids. In the second Se2- site, Se2- is bonded to one Gd3+ and six Cu1+ atoms to form distorted SeGdCu6 pentagonal bipyramids that share corners with three equivalent SeGdCu6 pentagonal bipyramids and edges with twelve SeGd2Cu5 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2NaGdCl6 by Materials Project

K2NaGdCl6 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 NaCl6 octahedra, and faces with four equivalent GdCl6 octahedra. All K–Cl bond lengths are 3.81 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 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 Na–Cl bond lengths are 2.74 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent NaCl6 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. Cl1- is bonded in a linear geometry to four equivalent K1+, one Na1+, and one Gd3+ atom.

36 MATERIALS SCIENCE↗