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DOE OSTI2020

Materials Data on GdInIr by Materials Project

GdIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.08 Å) Gd–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.36 Å) Gd–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Ir–In bond lengths are 2.78 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Ir–In bond lengths are 2.86 Å. In is bonded in a 10-coordinate geometry to six equivalent Gd and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAl2 by Materials Project

GdAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Gd and twelve equivalent Al atoms. All Gd–Gd bond lengths are 3.43 Å. All Gd–Al bond lengths are 3.28 Å. Al is bonded to six equivalent Gd and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlGd6Al6 cuboctahedra. All Al–Al bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAlPd by Materials Project

GdPdAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five Pd and six equivalent Al atoms. All Gd–Pd bond lengths are 2.99 Å. There are two shorter (3.24 Å) and four longer (3.33 Å) Gd–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Al atoms. All Pd–Al bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Al atoms. All Pd–Al bond lengths are 2.81 Å. Al is bonded in a 4-coordinate geometry to six equivalent Gd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInPd by Materials Project

GdPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.05 Å) and one longer (3.17 Å) Gd–Pd bond lengths. There are two shorter (3.24 Å) and four longer (3.40 Å) Gd–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Pd–In bond lengths are 2.93 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Pd–In bond lengths are 2.79 Å. In is bonded in a 10-coordinate geometry to six equivalent Gd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMg2 by Materials Project

Mg2Gd is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Gd atoms to form a mixture of corner, edge, and face-sharing MgGd6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. All Mg–Gd bond lengths are 3.53 Å. Gd is bonded in a 12-coordinate geometry to twelve equivalent Mg and four equivalent Gd atoms. All Gd–Gd bond lengths are 3.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCdCu by Materials Project

GdCuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Cu and six equivalent Cd atoms. There are four shorter (3.01 Å) and one longer (3.08 Å) Gd–Cu bond lengths. There are two shorter (3.22 Å) and four longer (3.34 Å) Gd–Cd bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Cd atoms. All Cu–Cd bond lengths are 2.73 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.86 Å. Cd is bonded in a 12-coordinate geometry to six equivalent Gd and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTlPd by Materials Project

GdPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.09 Å) and one longer (3.19 Å) Gd–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.40 Å) Gd–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.94 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Gd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3NbS3O4 by Materials Project

Gd3NbS3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to four S2- and four O2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.14 Å. There are a spread of Gd–O bond distances ranging from 2.27–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.87–2.95 Å. There are a spread of Gd–O bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.86–3.04 Å. There are a spread of Gd–O bond distances ranging from 2.32–2.46 Å. Nb5+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.60 Å) and one longer (2.71 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to six Gd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to three Gd3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAl22O34 by Materials Project

GdAl22O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.41–2.87 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.09 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.81 Å) and two longer (1.83 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Gd and three Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Gd and three Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Gd and two Al atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Gd and three Al atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zn17 by Materials Project

Gd2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Gd–Zn bond distances ranging from 3.12–3.46 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Gd and nine Zn atoms to form distorted ZnGd3Zn9 cuboctahedra that share corners with twenty-three ZnGd2Zn10 cuboctahedra, edges with ten ZnGd2Zn10 cuboctahedra, and faces with twenty ZnGd3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.87 Å. In the second Zn site, Zn is bonded to two equivalent Gd and ten Zn atoms to form distorted ZnGd2Zn10 cuboctahedra that share corners with twenty-four ZnGd2Zn10 cuboctahedra, edges with five ZnGd2Zn10 cuboctahedra, and faces with twenty-one ZnGd3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the third Zn site, Zn is bonded to two equivalent Gd and ten Zn atoms to form ZnGd2Zn10 cuboctahedra that share corners with twenty-two ZnGd2Zn10 cuboctahedra, edges with ten ZnGd3Zn9 cuboctahedra, and faces with eighteen ZnGd3Zn9 cuboctahedra. Both Zn–Zn bond lengths are 2.74 Å. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Gd and thirteen Zn atoms. The Zn–Zn bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3OsO7 by Materials Project

Gd3OsO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Gd–O bond distances ranging from 2.24–2.60 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 2.36–2.52 Å. In the third 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 2.33–2.54 Å. In the fourth 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 2.28–2.75 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two OsO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two OsO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Gd–O bond distances ranging from 2.25–2.61 Å. In the sixth 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 2.28–2.73 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Os–O bond distances ranging from 1.93–2.03 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Os–O bond distances ranging from 1.94–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os tetrahedra that share corners with six OGd3Os tetrahedra, corners with three OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Os trigonal pyramids. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Os5+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with eight OGd3Os tetrahedra, corners with three OGd3Os trigonal pyramids, and edges with two OGd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Os5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Os5+ atom. In the seventh O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form a mixture of distorted edge and corner-sharing OGd3Os tetrahedra. In the eighth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os tetrahedra that share corners with seven OGd3Os tetrahedra, corners with four OGd3Os trigonal pyramids, and edges with three OGd4 tetrahedra. In the ninth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with seven OGd3Os tetrahedra, corners with two OGd3Os trigonal pyramids, and edges with three OGd4 tetrahedra. In the tenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Os tetrahedra, corners with two equivalent OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Os trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Os5+ atom. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with ten OGd3Os tetrahedra, corners with two equivalent OGd3Os trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Os trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Gd3+ and one Os5+ atom to form distorted OGd3Os trigonal pyramids that share corners with six OGd4 tetrahedra, corners with three OGd3Os trigonal pyramids, and edges with four OGd3Os tetrahedra. In the fourteenth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with eight OGd4 tetrahedra, corners with four OGd3Os trigonal pyramids, edges with three OGd3Os tetrahedra, and an edgeedge with one OGd3Os trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe17 by Materials Project

Gd2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 3.02–3.27 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and nine Fe atoms to form FeGd3Fe9 cuboctahedra that share corners with fifteen FeGd2Fe10 cuboctahedra, edges with eight FeGd2Fe10 cuboctahedra, and faces with ten FeGd3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Gd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Gd and thirteen Fe atoms. There are one shorter (2.40 Å) and three longer (2.61 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Gd and ten Fe atoms to form FeGd2Fe10 cuboctahedra that share corners with fourteen FeGd2Fe10 cuboctahedra, edges with six equivalent FeGd3Fe9 cuboctahedra, and faces with ten FeGd3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInPt by Materials Project

GdPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.30 Å) and one longer (3.36 Å) Gd–Pt bond lengths. There are two shorter (3.55 Å) and four longer (3.64 Å) Gd–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Pt–In bond lengths are 2.98 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Pt–In bond lengths are 3.14 Å. In is bonded in a 10-coordinate geometry to six equivalent Gd and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2(Zn2Ge)3 by Materials Project

Gd2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.23 Å) and six longer (3.41 Å) Gd–Zn bond lengths. All Gd–Ge bond lengths are 3.12 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent Gd and three equivalent Ge atoms. There are one shorter (2.50 Å) and two longer (2.65 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a distorted water-like geometry to two equivalent Gd and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.52 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Gd and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGd2 by Materials Project

Gd2Nd is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 3-coordinate geometry to three equivalent Gd and six equivalent Nd atoms. All Gd–Gd bond lengths are 2.46 Å. All Gd–Nd bond lengths are 3.26 Å. Nd is bonded to twelve equivalent Gd atoms to form a mixture of edge and face-sharing NdGd12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInRh by Materials Project

GdRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.10 Å) Gd–Rh bond lengths. There are two shorter (3.24 Å) and four longer (3.36 Å) Gd–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Rh–In bond lengths are 2.77 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Rh–In bond lengths are 2.88 Å. In is bonded in a 4-coordinate geometry to six equivalent Gd and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCdPd by Materials Project

GdPdCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pd and six equivalent Cd atoms. There are four shorter (3.05 Å) and one longer (3.11 Å) Gd–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.37 Å) Gd–Cd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Cd atoms. All Pd–Cd bond lengths are 2.78 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Cd atoms. All Pd–Cd bond lengths are 2.90 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Gd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3S3N by Materials Project

Gd3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Gd–N bond length is 2.28 Å. There are a spread of Gd–S bond distances ranging from 2.76–3.07 Å. In the second Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Gd–N bond lengths are 2.32 Å. There are a spread of Gd–S bond distances ranging from 2.81–3.32 Å. In the third Gd3+ site, Gd3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing GdS5N octahedra. The Gd–N bond length is 2.21 Å. There are a spread of Gd–S bond distances ranging from 2.78–2.99 Å. N3- is bonded to four Gd3+ atoms to form NGd4 tetrahedra that share corners with two equivalent SGd5 square pyramids, corners with two equivalent NGd4 tetrahedra, and edges with three equivalent SGd5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Gd3+ atoms to form distorted SGd5 square pyramids that share corners with two equivalent NGd4 tetrahedra, edges with four equivalent SGd5 square pyramids, and edges with three equivalent NGd4 tetrahedra. 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 in a 6-coordinate geometry to six Gd3+ atoms.

36 MATERIALS SCIENCE↗