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Materials Data on Gd3AlZnS7 by Materials Project

Gd3ZnAlS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded to seven S2- atoms to form distorted GdS7 pentagonal bipyramids that share a cornercorner with one ZnS6 octahedra, corners with six equivalent GdS7 pentagonal bipyramids, corners with two equivalent AlS4 tetrahedra, an edgeedge with one ZnS6 octahedra, edges with four equivalent GdS7 pentagonal bipyramids, an edgeedge with one AlS4 tetrahedra, and a faceface with one ZnS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Gd–S bond distances ranging from 2.79–2.96 Å. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with three equivalent GdS7 pentagonal bipyramids, edges with three equivalent GdS7 pentagonal bipyramids, faces with two equivalent ZnS6 octahedra, and faces with three equivalent GdS7 pentagonal bipyramids. There are three shorter (2.37 Å) and three longer (2.85 Å) Zn–S bond lengths. 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 (2.25 Å) and three longer (2.26 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Gd3+ and two equivalent Zn2+ atoms. 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 in a distorted tetrahedral geometry to three equivalent Gd3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGdN2 by Materials Project

GdLaN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd3+ is bonded to six N3- atoms to form GdN6 octahedra that share corners with six equivalent GdN6 octahedra, edges with four equivalent GdN6 octahedra, and edges with eight equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–N bond lengths are 2.58 Å. La3+ is bonded to six N3- atoms to form LaN6 octahedra that share corners with six equivalent LaN6 octahedra, edges with four equivalent LaN6 octahedra, and edges with eight equivalent GdN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–N bond lengths are 2.58 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Gd3+ and four equivalent La3+ atoms to form a mixture of corner and edge-sharing NLa4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Gd3+ and two equivalent La3+ atoms to form NLa2Gd4 octahedra that share corners with six equivalent NLa2Gd4 octahedra and edges with twelve NLa4Gd2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGd(NbCl3)6 by Materials Project

KGd(NbCl3)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent GdCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.51–3.63 Å. Gd3+ is bonded to six Cl1- atoms to form GdCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.68 Å) and three longer (2.74 Å) Gd–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one GdCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.70 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one GdCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Gd3+, and one Nb+2.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Nb+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2HfS5 by Materials Project

Gd2HfS5 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 2.84–3.02 Å. Hf4+ is bonded to seven S2- atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are a spread of Hf–S bond distances ranging from 2.53–2.70 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted SGd2Hf2 trigonal pyramids that share corners with four equivalent SGd4Hf square pyramids, corners with four SGd4Hf trigonal bipyramids, corners with six equivalent SGd2Hf2 trigonal pyramids, an edgeedge with one SGd4Hf square pyramid, edges with four SGd4Hf trigonal bipyramids, and an edgeedge with one SGd2Hf2 trigonal pyramid. In the second S2- site, S2- is bonded to four equivalent Gd3+ and one Hf4+ atom to form distorted SGd4Hf trigonal bipyramids that share corners with five equivalent SGd4Hf square pyramids, corners with five SGd4Hf trigonal bipyramids, corners with four equivalent SGd2Hf2 trigonal pyramids, edges with two equivalent SGd4Hf square pyramids, edges with four equivalent SGd4Hf trigonal bipyramids, and edges with four equivalent SGd2Hf2 trigonal pyramids. In the third S2- site, S2- is bonded to four equivalent Gd3+ and one Hf4+ atom to form distorted SGd4Hf square pyramids that share corners with nine SGd4Hf trigonal bipyramids, corners with eight equivalent SGd2Hf2 trigonal pyramids, edges with two equivalent SGd4Hf square pyramids, edges with three SGd4Hf trigonal bipyramids, edges with two equivalent SGd2Hf2 trigonal pyramids, and a faceface with one SGd4Hf trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Gd3+ and one Hf4+ atom to form distorted SGd4Hf trigonal bipyramids that share corners with four equivalent SGd4Hf square pyramids, corners with five SGd4Hf trigonal bipyramids, corners with four equivalent SGd2Hf2 trigonal pyramids, an edgeedge with one SGd4Hf square pyramid, edges with four equivalent SGd4Hf trigonal bipyramids, edges with four equivalent SGd2Hf2 trigonal pyramids, and a faceface with one SGd4Hf square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdH9C5(NO4)2 by Materials Project

GdC5H9(NO4)2 crystallizes in the monoclinic C2 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 2.37–2.49 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.32 Å. The C–H bond length is 1.10 Å. The C–O bond length is 1.25 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCo2B2C by Materials Project

GdCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Gd–C bond lengths are 2.52 Å. Co+2.50+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CGd4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co–B bond lengths are 2.07 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co+2.50+ and one C2- atom. The B–C bond length is 1.51 Å. C2- is bonded to four equivalent Gd3+ and two equivalent B3- atoms to form distorted CGd4B2 octahedra that share corners with four equivalent CGd4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CGd4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGdCoO4 by Materials Project

GdSrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.70 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.74 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Gd3+, and one Co3+ atom to form distorted OSr2Gd3Co octahedra that share corners with seventeen OSr2Gd2Co2 octahedra, edges with eight OSr2Gd3Co octahedra, and faces with four equivalent OSr2Gd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent Gd3+, and one Co3+ atom to form distorted OSr3Gd2Co octahedra that share corners with seventeen OSr2Gd2Co2 octahedra, edges with eight OSr2Gd3Co octahedra, and faces with four equivalent OSr2Gd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Co3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Gd2Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3GdCl6 by Materials Project

(K)2KGdCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KGdCl6 framework. In the KGdCl6 framework, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent GdCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.98 Å. Gd3+ is bonded to six equivalent Cl1- atoms to form GdCl6 octahedra that share corners with six equivalent KCl6 octahedra. 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 one K1+ and one Gd3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMoC2 by Materials Project

GdMoC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded to seven C4- atoms to form distorted GdC7 pentagonal bipyramids that share corners with four equivalent GdC7 pentagonal bipyramids, corners with three equivalent MoC5 trigonal bipyramids, edges with four equivalent GdC7 pentagonal bipyramids, edges with seven equivalent MoC5 trigonal bipyramids, and faces with two equivalent GdC7 pentagonal bipyramids. There are a spread of Gd–C bond distances ranging from 2.47–2.67 Å. Mo5+ is bonded to five C4- atoms to form MoC5 trigonal bipyramids that share corners with three equivalent GdC7 pentagonal bipyramids, corners with four equivalent MoC5 trigonal bipyramids, edges with seven equivalent GdC7 pentagonal bipyramids, and edges with two equivalent MoC5 trigonal bipyramids. There are a spread of Mo–C bond distances ranging from 2.07–2.26 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Gd3+ and two equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CGd4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 9–60°. In the second C4- site, C4- is bonded to three equivalent Gd3+ and three equivalent Mo5+ atoms to form a mixture of corner, edge, and face-sharing CGd3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 9–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GdCu2RuO8 by Materials Project

RuSr2GdCu2O8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.90 Å. Gd3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Gd–O bond lengths are 2.44 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ru–O bond length. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one RuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and one longer (2.23 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ru5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ru5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAlO3 by Materials Project

GdAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent AlO6 octahedra. All Gd–O bond lengths are 2.64 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–O bond lengths are 1.87 Å. O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Gd2Co4O11 by Materials Project

Ba2Gd2Co4O11 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. Gd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Gd–O bond distances ranging from 2.49–2.65 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, corners with two equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.89–2.15 Å. In the second Co3+ site, Co3+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO6 octahedra, corners with three equivalent CoO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co3+ atoms to form edge-sharing OBa4Co2 octahedra. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Co3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Co3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTiNbBi2O9 by Materials Project

GdTiNbBi2O9 is Esseneite-derived structured and crystallizes in the monoclinic P2_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 2.31–2.56 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with five equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.64 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.64 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+, one Ti4+, and one Nb5+ atom to form distorted corner-sharing OGd2TiNb tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3GdIrRuO9 by Materials Project

Ba3GdRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent GdO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–3.19 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent GdO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent GdO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.01 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.24 Å) and three longer (2.27 Å) Gd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent GdO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.06 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent GdO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.99 Å) and three longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted corner and face-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Gd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Gd3+, and one Ir4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Cr2C3 by Materials Project

Gd2Cr2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Gd–C bond distances ranging from 2.51–2.71 Å. Cr3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing CrC4 trigonal pyramids. There are a spread of Cr–C bond distances ranging from 1.89–1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to four equivalent Gd3+ and two equivalent Cr3+ atoms to form edge-sharing CGd4Cr2 octahedra. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Cu5P7 by Materials Project

Gd4Cu5P7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Gd3+ is bonded to seven P3- atoms to form distorted GdP7 pentagonal bipyramids that share corners with six equivalent GdP7 pentagonal bipyramids, corners with eight CuP4 tetrahedra, edges with three equivalent GdP7 pentagonal bipyramids, edges with four CuP4 tetrahedra, and faces with three equivalent GdP7 pentagonal bipyramids. There are a spread of Gd–P bond distances ranging from 2.84–2.97 Å. There are three inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent GdP7 pentagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent GdP7 pentagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.42 Å) Cu–P bond lengths. In the second Cu+1.80+ site, Cu+1.80+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with eight equivalent GdP7 pentagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with four equivalent GdP7 pentagonal bipyramids, and edges with four equivalent CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. In the third Cu+1.80+ site, Cu+1.80+ is bonded in a square co-planar geometry to four equivalent P3- atoms. All Cu–P bond lengths are 2.64 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four Cu+1.80+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent P3- atoms. All P–P bond lengths are 2.64 Å. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Gd3+, two equivalent Cu+1.80+, and two equivalent P3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGd2Cu3Se5 by Materials Project

CsGd2Cu3Se5 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 3.53–3.67 Å. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share a cornercorner with one GdSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four equivalent GdSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Gd–Se bond distances ranging from 2.86–2.96 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six CuSe4 tetrahedra and edges with four equivalent GdSe6 octahedra. There are two shorter (2.38 Å) and two longer (2.84 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GdSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three equivalent GdSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Cu–Se bond distances ranging from 2.51–2.54 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 Cu1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded to one Cs1+, three equivalent Gd3+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCsGd3Cu2 octahedra. The corner-sharing octahedral tilt angles are 53°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGd(MoO4)2 by Materials Project

KGd(MoO4)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.91 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.58 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Gd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗