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DOE OSTI2020

Materials Data on NaGd3 by Materials Project

NaGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve Gd atoms to form NaGd12 cuboctahedra that share corners with six equivalent NaGd12 cuboctahedra, corners with twelve GdNa4Gd8 cuboctahedra, edges with eighteen GdNa4Gd8 cuboctahedra, faces with eight equivalent NaGd12 cuboctahedra, and faces with twelve GdNa4Gd8 cuboctahedra. There are six shorter (3.60 Å) and six longer (3.62 Å) Na–Gd bond lengths. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. There are six shorter (3.59 Å) and two longer (3.64 Å) Gd–Gd bond lengths. In the second Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. There are five shorter (3.59 Å) and one longer (3.64 Å) Gd–Gd bond lengths. In the third Gd site, Gd is bonded to four equivalent Na and eight Gd atoms to form GdNa4Gd8 cuboctahedra that share corners with four equivalent NaGd12 cuboctahedra, corners with fourteen GdNa4Gd8 cuboctahedra, edges with six equivalent NaGd12 cuboctahedra, edges with twelve GdNa4Gd8 cuboctahedra, faces with four equivalent NaGd12 cuboctahedra, and faces with sixteen GdNa4Gd8 cuboctahedra. All Gd–Gd bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAs2Pd3 by Materials Project

GdPd3As2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Gd–Pd bond distances ranging from 3.15–3.52 Å. There are a spread of Gd–As bond distances ranging from 3.04–3.15 Å. In the second Gd site, Gd is bonded to six Pd and six As atoms to form GdAs6Pd6 cuboctahedra that share edges with four equivalent PdGd4As4Pd4 cuboctahedra and faces with two equivalent GdAs6Pd6 cuboctahedra. There are four shorter (3.06 Å) and two longer (3.09 Å) Gd–Pd bond lengths. There are four shorter (3.10 Å) and two longer (3.11 Å) Gd–As bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Gd, one Pd, and four As atoms. The Pd–Pd bond length is 2.70 Å. There are a spread of Pd–As bond distances ranging from 2.43–2.53 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three Gd, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.89 Å. There are two shorter (2.49 Å) and two longer (2.58 Å) Pd–As bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Gd, five Pd, and four As atoms. There are two shorter (2.86 Å) and two longer (2.88 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.35–2.62 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to three Gd, five Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.44–2.68 Å. In the fifth Pd site, Pd is bonded to four equivalent Gd, four equivalent Pd, and four As atoms to form distorted PdGd4As4Pd4 cuboctahedra that share edges with four equivalent GdAs6Pd6 cuboctahedra and faces with two equivalent PdGd4As4Pd4 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.67 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Gd and seven Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to four Gd and five Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to three Gd and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3CI3 by Materials Project

Gd3CI3 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to three equivalent C and three I atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Gd–C bond lengths. There are two shorter (3.34 Å) and one longer (3.36 Å) Gd–I bond lengths. In the second Gd site, Gd is bonded in a 1-coordinate geometry to one C and five I atoms. The Gd–C bond length is 2.42 Å. There are a spread of Gd–I bond distances ranging from 3.11–3.61 Å. In the third Gd site, Gd is bonded in a 6-coordinate geometry to two equivalent C and four I atoms. Both Gd–C bond lengths are 2.51 Å. There are a spread of Gd–I bond distances ranging from 3.12–3.43 Å. C is bonded to six Gd atoms to form edge-sharing CGd6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four Gd atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Gd atoms. In the third I site, I is bonded in a 5-coordinate geometry to five Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3BiO3 by Materials Project

Gd3BiO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 4-coordinate geometry to four equivalent Bi and four O atoms. There are two shorter (3.46 Å) and two longer (3.51 Å) Gd–Bi bond lengths. There are a spread of Gd–O bond distances ranging from 2.28–2.69 Å. In the second Gd site, Gd is bonded in a distorted see-saw-like geometry to two equivalent Bi and four O atoms. Both Gd–Bi bond lengths are 3.35 Å. There are a spread of Gd–O bond distances ranging from 2.25–2.35 Å. In the third Gd site, Gd is bonded in a distorted see-saw-like geometry to two equivalent Bi and four O atoms. Both Gd–Bi bond lengths are 3.30 Å. There are a spread of Gd–O bond distances ranging from 2.26–2.49 Å. Bi is bonded in a body-centered cubic geometry to eight Gd atoms. There are three inequivalent O sites. In the first O site, O is bonded to four Gd atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O site, O is bonded to four Gd atoms to form a mixture of edge and corner-sharing OGd4 trigonal pyramids. In the third O site, O is bonded to four Gd atoms to form a mixture of distorted edge and corner-sharing OGd4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3SOF5 by Materials Project

Gd3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Gd–S bond lengths are 2.92 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Gd–O bond lengths. There are a spread of Gd–F bond distances ranging from 2.38–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Gd–S bond lengths are 2.92 Å. The Gd–O bond length is 2.27 Å. There are a spread of Gd–F bond distances ranging from 2.34–2.53 Å. In the third Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Gd–S bond lengths are 2.92 Å. The Gd–O bond length is 2.29 Å. There are a spread of Gd–F bond distances ranging from 2.33–2.48 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Gd–S bond lengths are 3.05 Å. Both Gd–O bond lengths are 2.34 Å. There are a spread of Gd–F bond distances ranging from 2.34–2.49 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Gd–S bond lengths are 2.91 Å. There are a spread of Gd–F bond distances ranging from 2.34–2.44 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Gd–S bond lengths are 3.04 Å. Both Gd–O bond lengths are 2.35 Å. There are a spread of Gd–F bond distances ranging from 2.33–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Gd3+, two O2-, and ten F1- atoms. There are one shorter (3.31 Å) and one longer (3.34 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.14–3.30 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Gd3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.14 Å. There are a spread of S–F bond distances ranging from 3.11–3.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ and three S2- atoms to form distorted OGd4S3 tetrahedra that share corners with three equivalent OGd4S3 tetrahedra, corners with seven FGd4S3 tetrahedra, edges with two equivalent OGd4S3 tetrahedra, edges with four FGd4S3 tetrahedra, a faceface with one OGd4S3 tetrahedra, and faces with three FGd4S3 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ and three S2- atoms to form distorted OGd4S3 tetrahedra that share corners with three equivalent OGd4S3 tetrahedra, corners with seven FGd4S3 tetrahedra, edges with two equivalent OGd4S3 tetrahedra, edges with four FGd4S3 tetrahedra, a faceface with one OGd4S3 tetrahedra, and faces with three FGd4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Gd3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form distorted FGd4S3 tetrahedra that share corners with four FGd4S3 tetrahedra, corners with six OGd4S3 tetrahedra, edges with six FGd4S3 tetrahedra, faces with two OGd4S3 tetrahedra, and faces with two equivalent FGd4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form distorted FGd4S3 tetrahedra that share corners with two equivalent OGd4S3 tetrahedra, corners with eight FGd4S3 tetrahedra, edges with two equivalent OGd4S3 tetrahedra, edges with four FGd4S3 tetrahedra, faces with two equivalent OGd4S3 tetrahedra, and faces with two FGd4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form distorted FGd4S3 tetrahedra that share corners with two equivalent OGd4S3 tetrahedra, corners with eight FGd4S3 tetrahedra, edges with two equivalent OGd4S3 tetrahedra, edges with four FGd4S3 tetrahedra, faces with two equivalent OGd4S3 tetrahedra, and faces with two FGd4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Gd3+ and three S2- atoms to form distorted FGd4S3 tetrahedra that share corners with four OGd4S3 tetrahedra, corners with six FGd4S3 tetrahedra, edges with two equivalent FGd4S3 tetrahedra, edges with four OGd4S3 tetrahedra, and faces with four FGd4S3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdDyNi2 by Materials Project

DyGdNi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.95 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.94 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.95 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–2.95 Å. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.87–2.95 Å. In the third Gd site, Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–2.95 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Dy, two equivalent Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Dy, one Gd, and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 9-coordinate geometry to one Dy, six Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, four Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.59 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to four Dy, three Gd, and two equivalent Ni atoms. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy, five Gd, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGd3 by Materials Project

YbGd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Gd atoms to form YbGd12 cuboctahedra that share corners with six equivalent YbGd12 cuboctahedra, corners with twelve GdYb4Gd8 cuboctahedra, edges with eighteen GdYb4Gd8 cuboctahedra, faces with eight equivalent YbGd12 cuboctahedra, and faces with twelve GdYb4Gd8 cuboctahedra. There are six shorter (3.35 Å) and six longer (3.44 Å) Yb–Gd bond lengths. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.32–3.49 Å. In the second Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.32–3.49 Å. In the third Gd site, Gd is bonded to four equivalent Yb and eight Gd atoms to form GdYb4Gd8 cuboctahedra that share corners with four equivalent YbGd12 cuboctahedra, corners with fourteen GdYb4Gd8 cuboctahedra, edges with six equivalent YbGd12 cuboctahedra, edges with twelve GdYb4Gd8 cuboctahedra, faces with four equivalent YbGd12 cuboctahedra, and faces with sixteen GdYb4Gd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3P4Pd7 by Materials Project

Gd3Pd7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to ten Pd and four P atoms. There are a spread of Gd–Pd bond distances ranging from 3.00–3.21 Å. There are two shorter (2.96 Å) and two longer (3.02 Å) Gd–P bond lengths. In the second Gd site, Gd is bonded in a 6-coordinate geometry to ten Pd and six P atoms. There are a spread of Gd–Pd bond distances ranging from 3.25–3.50 Å. There are two shorter (2.97 Å) and four longer (3.00 Å) Gd–P bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five Gd, three Pd, and four P atoms. There are one shorter (2.79 Å) and two longer (2.90 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.49–2.59 Å. In the second Pd site, Pd is bonded to four Gd, five Pd, and three P atoms to form a mixture of distorted edge, corner, and face-sharing PdGd4P3Pd5 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.94 Å) Pd–Pd bond lengths. There are two shorter (2.48 Å) and one longer (2.50 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four Gd, five Pd, and three equivalent P atoms. There are two shorter (2.88 Å) and one longer (3.10 Å) Pd–Pd bond lengths. There are two shorter (2.52 Å) and one longer (2.64 Å) Pd–P bond lengths. In the fourth Pd site, Pd is bonded to four equivalent Gd, six Pd, and two equivalent P atoms to form distorted face-sharing PdGd4P2Pd6 cuboctahedra. Both Pd–P bond lengths are 2.47 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Gd and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Gd and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdGa2Co by Materials Project

GdCoGa2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 8-coordinate geometry to four equivalent Co and ten Ga atoms. There are a spread of Gd–Co bond distances ranging from 3.09–3.13 Å. There are a spread of Gd–Ga bond distances ranging from 3.11–3.36 Å. In the second Gd site, Gd is bonded in a 8-coordinate geometry to four equivalent Co and ten Ga atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) Gd–Co bond lengths. There are a spread of Gd–Ga bond distances ranging from 3.11–3.36 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four equivalent Gd and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.40–2.47 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to four equivalent Gd and five Ga atoms. There are three shorter (2.40 Å) and two longer (2.47 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Gd, one Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Gd, one Co, and two equivalent Ga atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Gd, four Co, and four equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.86–2.88 Å. In the fourth Ga site, Ga is bonded to four Gd, four Co, and four equivalent Ga atoms to form a mixture of distorted corner and face-sharing GaGd4Ga4Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCo2Ni2B by Materials Project

GdCo2Ni2B crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent Ni atoms. There are four shorter (2.89 Å) and two longer (2.93 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to eight Co, four equivalent Ni, and six equivalent B atoms. There are four shorter (2.88 Å) and four longer (2.89 Å) Gd–Co bond lengths. All Gd–Ni bond lengths are 2.90 Å. There are four shorter (2.90 Å) and two longer (2.92 Å) Gd–B bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Co–Ni bond lengths are 2.47 Å. Both Co–B bond lengths are 2.03 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Co–Ni bond lengths are 2.46 Å. Both Co–B bond lengths are 2.03 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Co–Ni bond lengths are 2.46 Å. Both Co–B bond lengths are 2.01 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd, four Co, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd, four Co, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe14B by Materials Project

Gd2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 3.01–3.22 Å. In the second Gd site, Gd is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Gd–Fe bond distances ranging from 3.05–3.36 Å. The Gd–B bond length is 2.86 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Gd and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.63 Å. In the second Fe site, Fe is bonded to four Gd and eight Fe atoms to form a mixture of face and corner-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Gd, four Fe, and two equivalent B atoms. There are two shorter (2.50 Å) and two longer (2.76 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Gd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.76 Å. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to two Gd, seven Fe, and one B atom. The Fe–Fe bond length is 2.59 Å. The Fe–B bond length is 2.06 Å. In the sixth Fe site, Fe is bonded to three Gd and nine Fe atoms to form distorted FeGd3Fe9 cuboctahedra that share corners with fourteen FeGd2Fe10 cuboctahedra, edges with three FeGd3Fe9 cuboctahedra, and faces with twelve FeGd2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to one Gd and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4InIr by Materials Project

Gd4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Gd–Ir bond lengths are 3.51 Å. Both Gd–In bond lengths are 3.29 Å. In the second Gd site, Gd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Gd–Ir bond lengths are 2.84 Å. Both Gd–In bond lengths are 3.53 Å. In the third Gd site, Gd is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Gd–Ir bond lengths are 2.88 Å. All Gd–In bond lengths are 3.51 Å. Ir is bonded in a 6-coordinate geometry to nine Gd atoms. In is bonded to nine Gd and three equivalent In atoms to form a mixture of distorted face and corner-sharing InGd9In3 cuboctahedra. All In–In bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Co17 by Materials Project

Gd2Co17 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Gd–Co bond distances ranging from 2.95–3.27 Å. In the second Gd site, Gd is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Gd–Co bond distances ranging from 2.89–3.14 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Gd and thirteen Co atoms. There are a spread of Co–Co bond distances ranging from 2.33–2.66 Å. In the second Co site, Co is bonded to two equivalent Gd and ten Co atoms to form a mixture of corner, edge, and face-sharing CoGd2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.41 Å. In the third Co site, Co is bonded to two equivalent Gd and ten Co atoms to form a mixture of corner, edge, and face-sharing CoGd2Co10 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.41 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to two Gd and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoGd2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.56 Å. In the fifth Co site, Co is bonded to two Gd and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoGd2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.56 Å. In the sixth Co site, Co is bonded to two Gd and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoGd2Co10 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to three Gd and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoGd3Co9 cuboctahedra. Both Co–Co bond lengths are 2.43 Å. In the eighth Co site, Co is bonded to three Gd and nine Co atoms to form a mixture of distorted corner, edge, and face-sharing CoGd3Co9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe14C by Materials Project

Gd2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 2-coordinate geometry to sixteen Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.92–3.17 Å. In the second Gd site, Gd is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Gd–Fe bond distances ranging from 2.99–3.32 Å. The Gd–C bond length is 2.81 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Gd and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeGd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.32–2.58 Å. In the second Fe site, Fe is bonded to four Gd and eight Fe atoms to form a mixture of face and corner-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Gd, four Fe, and two equivalent C atoms. There are two shorter (2.44 Å) and two longer (2.76 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.00 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Gd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.60–2.73 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Gd, seven Fe, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–C bond length is 1.98 Å. In the sixth Fe site, Fe is bonded to three Gd and nine Fe atoms to form distorted FeGd3Fe9 cuboctahedra that share corners with fourteen FeGd2Fe10 cuboctahedra, edges with three FeGd3Fe9 cuboctahedra, and faces with twelve FeGd2Fe10 cuboctahedra. The Fe–Fe bond length is 2.33 Å. C is bonded in a 6-coordinate geometry to one Gd and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Tl by Materials Project

Gd2Tl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to six equivalent Gd and five equivalent Tl atoms to form a mixture of distorted face and corner-sharing GdGd6Tl5 trigonal bipyramids. All Gd–Gd bond lengths are 3.59 Å. There are three shorter (3.16 Å) and two longer (3.41 Å) Gd–Tl bond lengths. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eight Gd and six equivalent Tl atoms. Both Gd–Gd bond lengths are 3.41 Å. All Gd–Tl bond lengths are 3.59 Å. Tl is bonded in a 11-coordinate geometry to eleven Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2In by Materials Project

Gd2In crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to six equivalent Gd and five equivalent In atoms to form a mixture of distorted corner and face-sharing GdGd6In5 trigonal bipyramids. All Gd–Gd bond lengths are 3.59 Å. There are three shorter (3.16 Å) and two longer (3.40 Å) Gd–In bond lengths. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eight Gd and six equivalent In atoms. Both Gd–Gd bond lengths are 3.40 Å. All Gd–In bond lengths are 3.59 Å. In is bonded in a 11-coordinate geometry to eleven Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5(AsO6)2 by Materials Project

Gd5(AsO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, an edgeedge with one GdO6 octahedra, edges with two equivalent AsO6 octahedra, and edges with six GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Gd–O bond distances ranging from 2.32–2.44 Å. In the second Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent GdO6 octahedra, corners with two equivalent AsO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with two equivalent AsO6 octahedra, and edges with six GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Gd–O bond distances ranging from 2.33–2.45 Å. In the third Gd site, Gd is bonded to six O atoms to form GdO6 octahedra that share corners with four equivalent AsO6 octahedra, corners with eight GdO7 pentagonal bipyramids, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.35 Å) and two longer (2.42 Å) Gd–O bond lengths. As is bonded to six O atoms to form AsO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, edges with two equivalent AsO6 octahedra, and edges with four GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of As–O bond distances ranging from 1.89–2.01 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Gd and two equivalent As atoms. In the second O site, O is bonded to three Gd and one As atom to form distorted OGd3As tetrahedra that share corners with ten OGd4 tetrahedra, a cornercorner with one OGd2As2 trigonal pyramid, edges with three OGd4 tetrahedra, and edges with two equivalent OGd2As2 trigonal pyramids. In the third O site, O is bonded to four Gd atoms to form OGd4 tetrahedra that share corners with ten OGd4 tetrahedra, corners with three equivalent OGd2As2 trigonal pyramids, and edges with four OGd4 tetrahedra. In the fourth O site, O is bonded to two Gd and two equivalent As atoms to form distorted OGd2As2 trigonal pyramids that share corners with eight OGd4 tetrahedra, edges with four equivalent OGd3As tetrahedra, and an edgeedge with one OGd2As2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Fe12P7 by Materials Project

Gd2Fe12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Fe and six equivalent P atoms. There are a spread of Gd–Fe bond distances ranging from 2.99–3.16 Å. All Gd–P bond lengths are 2.88 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.97 Å) and three longer (3.10 Å) Gd–Fe bond lengths. All Gd–P bond lengths are 2.84 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Gd and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.28 Å. In the second Fe site, Fe is bonded to one Gd and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeGdP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the third Fe site, Fe is bonded to three Gd and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗