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DOE OSTI2020

Materials Data on NaSr3GdP3O12F by Materials Project

Sr3GdNa(PO4)3F crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.48 Å) and three longer (2.58 Å) Na–O bond lengths. Sr2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Sr–O bond distances ranging from 2.48–3.04 Å. The Sr–F bond length is 2.43 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.42–2.58 Å. 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Gd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, one Gd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sr2+, one Gd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb7GdFe6(P4O17)2 by Materials Project

Rb7GdFe6(P4O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.51 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.11 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.18 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.36 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.19 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GdO6 octahedra and corners with three FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GdO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GdO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Gd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+, one Gd3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Fe3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Gd3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Fe3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGdH2C2SO9 by Materials Project

KGdC2H2SO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.15 Å. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.49 Å. There are two inequivalent C4+ sites. In the first 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 second 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 two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Gd3+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFe4(CuO4)3 by Materials Project

GdFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Gd–O bond lengths are 2.61 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.02 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.88 Å. O2- is bonded in a 3-coordinate geometry to one Gd3+, two equivalent Fe3+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTe2 by Materials Project

GdTe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of Gd–Te bond distances ranging from 3.19–3.30 Å. There are two inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Te+1.50- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+1.50- site, Te+1.50- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted corner and edge-sharing TeGd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GdCoCu2O7 by Materials Project

Ba2GdCoCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.99 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.45 Å) Gd–O bond lengths. Co3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.96 Å) Co–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Co3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdTlTe2 by Materials Project

TlGdTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent Te2- atoms to form GdTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent GdTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Gd–Te bond lengths are 3.13 Å. Tl1+ is bonded to six equivalent Te2- atoms to form TlTe6 octahedra that share corners with six equivalent GdTe6 octahedra, edges with six equivalent GdTe6 octahedra, and edges with six equivalent TlTe6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Tl–Te bond lengths are 3.50 Å. Te2- is bonded to three equivalent Gd3+ and three equivalent Tl1+ atoms to form a mixture of edge and corner-sharing TeGd3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdS2 by Materials Project

GdS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Gd–S bond distances ranging from 2.79–3.09 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one S+1.50- atom. The S–S bond length is 2.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFe4(BiO4)3 by Materials Project

GdFe4(BiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 2.29–2.69 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.71 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.74 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+, two equivalent Fe3+, and one Bi3+ atom to form distorted corner-sharing OGdFe2Bi tetrahedra. In the second O2- site, O2- is bonded to one Gd3+, two equivalent Fe3+, and one Bi3+ atom to form distorted corner-sharing OGdFe2Bi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Fe3+ and two Bi3+ atoms to form distorted corner-sharing OFe2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Fe3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Fe3+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two Fe3+, and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2TiCuO6 by Materials Project

Gd2TiCuO6 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 2.29–2.70 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Cu–O bond distances ranging from 2.00–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+, one Ti4+, and one Cu2+ atom to form distorted corner-sharing OGd2TiCu trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Gd3+, one Ti4+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCoSi3 by Materials Project

GdCoSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Gd3+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing GdSi12 cuboctahedra. There are a spread of Gd–Si bond distances ranging from 2.96–3.22 Å. Co1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are one shorter (2.23 Å) and four longer (2.25 Å) Co–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Gd3+, one Co1+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.60 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four equivalent Gd3+, two equivalent Co1+, and two equivalent Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCrGeO5 by Materials Project

GdCrGeO5 crystallizes in the orthorhombic Pbam 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 2.32–2.58 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent CrO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+, one Cr3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2O3 by Materials Project

Gd2O3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.50 Å) Gd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, 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 YbGdS3 by Materials Project

YbGdS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded to seven S2- atoms to form a mixture of distorted corner and edge-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.74–2.93 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.79–3.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+ and three equivalent Gd3+ atoms. In the second S2- site, S2- is bonded to three equivalent Yb3+ and two equivalent Gd3+ atoms to form distorted SYb3Gd2 trigonal bipyramids that share corners with eight equivalent SYb2Gd3 square pyramids, edges with two equivalent SYb2Gd3 square pyramids, and edges with four equivalent SYb3Gd2 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent Gd3+ atoms to form distorted SYb2Gd3 square pyramids that share corners with eight equivalent SYb3Gd2 trigonal bipyramids, edges with four equivalent SYb2Gd3 square pyramids, and edges with two equivalent SYb3Gd2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3GdAl4O12 by Materials Project

GdNd3Al4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.79 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.00 Å. In the second Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.00 Å. In the third Nd3+ site, Nd3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–3.00 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 17–24°. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Al–O bond distances ranging from 1.91–1.93 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+, three Nd3+, and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Nd3+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Nd3+, and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+, two equivalent Nd3+, and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInPt4 by Materials Project

GdPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Gd–Pt bond lengths are 3.19 Å. Pt1- is bonded to three equivalent Gd3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of corner, edge, and face-sharing PtGd3In3Pt6 cuboctahedra. There are three shorter (2.71 Å) and three longer (2.73 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.18 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGdCdTe3 by Materials Project

CsGdCdTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.94–4.13 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share corners with two equivalent GdTe6 octahedra, edges with two equivalent GdTe6 octahedra, and edges with four equivalent CdTe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.16 Å) and four longer (3.18 Å) Gd–Te bond lengths. Cd2+ is bonded to four Te2- atoms to form CdTe4 tetrahedra that share corners with two equivalent CdTe4 tetrahedra and edges with four equivalent GdTe6 octahedra. There are two shorter (2.80 Å) and two longer (2.94 Å) Cd–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Gd3+, and one Cd2+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Gd3+, and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GdGaTe5 by Materials Project

Ba2GdGaTe5 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 Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.92 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Ba–Te bond distances ranging from 3.51–3.93 Å. Gd3+ is bonded to six Te2- atoms to form GdTe6 octahedra that share edges with two equivalent GdTe6 octahedra and edges with two equivalent GaTe4 tetrahedra. There are a spread of Gd–Te bond distances ranging from 3.08–3.26 Å. Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share edges with two equivalent GdTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.60–2.74 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Ba2+ and one Ga3+ atom to form distorted edge-sharing TeBa4Ga square pyramids. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Ga3+ atom. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+, one Gd3+, and one Ga3+ atom. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Gd3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Ba2+, two equivalent Gd3+, and one Ga3+ atom.

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