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Materials Data on GdRh5 by Materials Project

GdRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.04 Å) and twelve longer (3.41 Å) Gd–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Gd and eight Rh atoms to form a mixture of face, edge, and corner-sharing RhGd4Rh8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.65 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Gd and nine Rh atoms. All Rh–Rh bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMgAu by Materials Project

GdAuMg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Au atoms to form a mixture of distorted edge and corner-sharing MgAu4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.95 Å) Mg–Au bond lengths. Gd is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.11 Å) and one longer (3.16 Å) Gd–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Gd atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCu5 by Materials Project

GdCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.23 Å) Gd–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Gd and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuGd4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2MnGa6 by Materials Project

Gd2MnGa6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form GdGa12 cuboctahedra that share corners with twelve equivalent GdGa12 cuboctahedra, faces with six equivalent GdGa12 cuboctahedra, and faces with four equivalent MnGa6 octahedra. There are a spread of Gd–Ga bond distances ranging from 3.09–3.11 Å. Mn is bonded to six Ga atoms to form MnGa6 octahedra that share faces with eight equivalent GdGa12 cuboctahedra. All Mn–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Mn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Mn, and four Ga atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Al6Si4Pt by Materials Project

Gd2PtAl6Si4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to six Si atoms to form GdSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent GdSi6 octahedra, and edges with six AlSi4 tetrahedra. There are three shorter (2.95 Å) and three longer (2.99 Å) Gd–Si bond lengths. Pt is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.52 Å) and two longer (2.53 Å) Pt–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Pt and one Si atom to form distorted AlSiPt3 tetrahedra that share corners with three equivalent GdSi6 octahedra, corners with twelve AlSiPt3 tetrahedra, and edges with six AlSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Al–Si bond length is 2.65 Å. In the second Al site, Al is bonded to one Pt and three equivalent Si atoms to form AlSi3Pt tetrahedra that share corners with three equivalent GdSi6 octahedra, corners with ten AlSiPt3 tetrahedra, edges with three equivalent GdSi6 octahedra, and edges with three equivalent AlSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. All Al–Si bond lengths are 2.56 Å. In the third Al site, Al is bonded to four equivalent Si atoms to form AlSi4 tetrahedra that share corners with six equivalent GdSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent GdSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are three shorter (2.49 Å) and one longer (2.55 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Gd and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiGd3Al4 pentagonal bipyramids. In the second Si site, Si is bonded to three equivalent Gd and four Al atoms to form a mixture of distorted edge and corner-sharing SiGd3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Al6Si4Au by Materials Project

Gd2AuAl6Si4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to six Si atoms to form distorted GdSi6 octahedra that share corners with twelve AlSiAu3 tetrahedra, edges with six equivalent GdSi6 octahedra, and edges with six AlSi4 tetrahedra. There are three shorter (2.98 Å) and three longer (2.99 Å) Gd–Si bond lengths. Au is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.58 Å) and two longer (2.64 Å) Au–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent GdSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent GdSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are one shorter (2.51 Å) and three longer (2.52 Å) Al–Si bond lengths. In the second Al site, Al is bonded to one Au and three equivalent Si atoms to form AlSi3Au tetrahedra that share corners with three equivalent GdSi6 octahedra, corners with ten AlSiAu3 tetrahedra, edges with three equivalent GdSi6 octahedra, and edges with three equivalent AlSiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 18°. All Al–Si bond lengths are 2.56 Å. In the third Al site, Al is bonded to three equivalent Au and one Si atom to form AlSiAu3 tetrahedra that share corners with three equivalent GdSi6 octahedra, corners with twelve AlSiAu3 tetrahedra, and edges with six AlSiAu3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Al–Si bond length is 2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Gd and four Al atoms to form a mixture of distorted edge and corner-sharing SiGd3Al4 pentagonal bipyramids. In the second Si site, Si is bonded to three equivalent Gd and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiGd3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Gd3B2(O2F)3 by Materials Project

Gd3(BO3)2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.67 Å. There are one shorter (2.29 Å) and one longer (2.56 Å) Gd–F bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) Gd–O bond lengths. There are a spread of Gd–F bond distances ranging from 2.34–2.63 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Gd3+ and one B3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Gd4Cu4S9 by Materials Project

Rb2Gd4Cu4S9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.25–3.90 Å. There are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three GdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five GdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of Gd–S bond distances ranging from 2.72–2.86 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share a cornercorner with one GdS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four GdS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Gd–S bond distances ranging from 2.72–2.86 Å. In the third Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share a cornercorner with one GdS6 octahedra, corners with four equivalent CuS4 tetrahedra, edges with four GdS6 octahedra, and edges with five CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Gd–S bond distances ranging from 2.72–2.85 Å. In the fourth Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with three GdS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five GdS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of Gd–S bond distances ranging from 2.72–2.86 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent GdS6 octahedra, corners with four CuS4 tetrahedra, edges with three GdS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–60°. There are a spread of Cu–S bond distances ranging from 2.37–2.53 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one GdS6 octahedra, corners with four CuS4 tetrahedra, and edges with four GdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–S bond distances ranging from 2.33–2.59 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one GdS6 octahedra, corners with four CuS4 tetrahedra, and edges with four GdS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Cu–S bond distances ranging from 2.34–2.59 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent GdS6 octahedra, corners with four CuS4 tetrahedra, edges with three GdS6 octahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–59°. There are a spread of Cu–S bond distances ranging from 2.35–2.59 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Rb1+, two equivalent Gd3+, and three Cu1+ atoms. In the third S2- site, S2- is bonded to two equivalent Rb1+, three Gd3+, and one Cu1+ atom to form distorted SRb2Gd3Cu octahedra that share corners with two equivalent SRbGd3Cu2 octahedra and edges with four SRb2Gd3Cu octahedra. The corner-sharing octahedra tilt angles range from 40–41°. In the fourth S2- site, S2- is bonded to two equivalent Rb1+, three Gd3+, and one Cu1+ atom to form distorted SRb2Gd3Cu octahedra that share corners with two equivalent SRbGd3Cu2 octahedra and edges with four SRb2Gd3Cu octahedra. The corner-sharing octahedra tilt angles range from 40–42°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two Gd3+, and two equivalent Cu1+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two Gd3+, and two equivalent Cu1+ atoms. In the seventh S2- site, S2- is bonded in a distorted square co-planar geometry to two Rb1+ and four Gd3+ atoms. In the eighth S2- site, S2- is bonded to one Rb1+, three Gd3+, and two equivalent Cu1+ atoms to form distorted SRbGd3Cu2 octahedra that share corners with two equivalent SRb2Gd3Cu octahedra and edges with four SRbGd3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. In the ninth S2- site, S2- is bonded to one Rb1+, three Gd3+, and two equivalent Cu1+ atoms to form distorted SRbGd3Cu2 octahedra that share corners with two equivalent SRb2Gd3Cu octahedra and edges with four SRbGd3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 40–42°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdH18C3S3(O2F)9 by Materials Project

Gd(H2O)9(CF3)3(SO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, and two Gd(H2O)9 clusters. In each Gd(H2O)9 cluster, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.44 Å) and three longer (2.55 Å) Gd–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdH18(IO3)3 by Materials Project

Gd(H2O)9(I)3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Gd(H2O)9 clusters. In each Gd(H2O)9 cluster, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.45–2.51 Å. There are six 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. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Gd3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGdAl6 by Materials Project

TbGdAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to twelve Al atoms to form distorted TbAl12 cuboctahedra that share corners with six equivalent TbAl12 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, and faces with six equivalent GdAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.16 Å) Tb–Al bond lengths. Gd is bonded to twelve Al atoms to form distorted GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent TbAl12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.16 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Gd, and six Al atoms. There are two shorter (2.77 Å) and four longer (2.81 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdEr4Al15 by Materials Project

Er4GdAl15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent AlGd2Er2Al8 cuboctahedra, corners with nine ErAl12 cuboctahedra, a faceface with one GdAl12 cuboctahedra, and faces with six ErAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.99–3.05 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with twelve ErAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, faces with three equivalent GdAl12 cuboctahedra, and faces with three equivalent AlGd2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 2.97–3.06 Å. Gd is bonded to twelve Al atoms to form GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, edges with six equivalent AlGd2Er2Al8 cuboctahedra, faces with six equivalent AlGd2Er2Al8 cuboctahedra, and faces with eight ErAl12 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Gd–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Er, two equivalent Gd, and eight Al atoms to form distorted AlGd2Er2Al8 cuboctahedra that share corners with four equivalent ErAl12 cuboctahedra, corners with six equivalent AlGd2Er2Al8 cuboctahedra, edges with two equivalent GdAl12 cuboctahedra, edges with four equivalent ErAl12 cuboctahedra, edges with four equivalent AlGd2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with four equivalent AlGd2Er2Al8 cuboctahedra. There are four shorter (2.91 Å) and four longer (3.05 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four Er and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.93–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to three Er, one Gd, and six Al atoms. Both Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGd2(FeO3)3 by Materials Project

SrGd2(FeO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight FeO6 octahedra. There are six shorter (2.76 Å) and six longer (2.85 Å) Sr–O bond lengths. Gd is bonded to twelve O atoms to form GdO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine equivalent GdO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent GdO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.55–2.85 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five equivalent GdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°. There is three shorter (1.93 Å) and three longer (1.97 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–O bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Sr, three equivalent Gd, and two Fe atoms to form a mixture of distorted edge, corner, and face-sharing OSrGd3Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Gd, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Ga2O9 by Materials Project

Gd4Ga2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first 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 2.30–2.69 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with two equivalent GaO4 trigonal pyramids, and edges with two equivalent GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.24–2.42 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent GaO4 trigonal pyramids, edges with two equivalent GdO6 octahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one GaO4 trigonal pyramid. There are a spread of Gd–O bond distances ranging from 2.28–2.53 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 2.30–2.74 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent GdO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, a cornercorner with one GaO4 trigonal pyramid, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 trigonal pyramids that share corners with two equivalent GdO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–65°. There is three shorter (1.85 Å) and one longer (1.89 Å) Ga–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ga3+ atom. In the third O2- site, O2- is bonded to three Gd3+ and one Ga3+ atom to form distorted OGd3Ga trigonal pyramids that share corners with five OGd3Ga tetrahedra, corners with three equivalent OGd3Ga trigonal pyramids, and edges with two OGd4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Ga3+ atom. In the fifth O2- site, O2- is bonded to three Gd3+ and one Ga3+ atom to form distorted OGd3Ga tetrahedra that share corners with six OGd4 tetrahedra, corners with two equivalent OGd3Ga trigonal pyramids, an edgeedge with one OGd2Ga2 tetrahedra, and an edgeedge with one OGd3Ga trigonal pyramid. In the sixth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd3Ga tetrahedra, corners with four equivalent OGd3Ga trigonal pyramids, edges with three OGd4 tetrahedra, and an edgeedge with one OGd3Ga trigonal pyramid. In the seventh O2- site, O2- is bonded to two Gd3+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGd2Ga2 tetrahedra. In the eighth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with five OGd3Ga tetrahedra, corners with two OGd3Ga trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Ga trigonal pyramids. In the ninth O2- site, O2- is bonded to three Gd3+ and one Ga3+ atom to form distorted OGd3Ga trigonal pyramids that share corners with six OGd4 tetrahedra, corners with three equivalent OGd3Ga trigonal pyramids, and edges with three OGd2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAgS2 by Materials Project

AgGdS2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with four equivalent GdS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four GdS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Gd–S bond distances ranging from 2.76–2.80 Å. In the second Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with four equivalent GdS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four GdS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Gd–S bond distances ranging from 2.75–2.81 Å. In the third Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with four equivalent GdS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four GdS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Gd–S bond distances ranging from 2.76–2.81 Å. In the fourth Gd3+ site, Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with four equivalent GdS6 octahedra, corners with three AgS5 trigonal bipyramids, edges with four GdS6 octahedra, and edges with six AgS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Gd–S bond distances ranging from 2.76–2.80 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three GdS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six GdS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–79°. There are a spread of Ag–S bond distances ranging from 2.46–3.19 Å. In the second Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three GdS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six GdS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–75°. There are a spread of Ag–S bond distances ranging from 2.47–3.21 Å. In the third Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three GdS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six GdS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–80°. There are a spread of Ag–S bond distances ranging from 2.45–3.26 Å. In the fourth Ag1+ site, Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share corners with three GdS6 octahedra, corners with six AgS5 trigonal bipyramids, edges with six GdS6 octahedra, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–81°. There are a spread of Ag–S bond distances ranging from 2.45–3.29 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Gd3+ and three Ag1+ atoms. In the second S2- site, S2- is bonded to three Gd3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SGd3Ag2 square pyramids. In the third S2- site, S2- is bonded to three Gd3+ and two Ag1+ atoms to form a mixture of distorted edge and corner-sharing SGd3Ag2 square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Gd3+ and three Ag1+ atoms. In the fifth S2- site, S2- is bonded to three Gd3+ and two Ag1+ atoms to form a mixture of distorted edge and corner-sharing SGd3Ag2 square pyramids. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Gd3+ and three Ag1+ atoms. In the seventh S2- site, S2- is bonded to three Gd3+ and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing SGd3Ag2 square pyramids. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to three Gd3+ and three Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdHoAl6 by Materials Project

HoGdAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to twelve Al atoms to form distorted HoAl12 cuboctahedra that share corners with six equivalent HoAl12 cuboctahedra, faces with two equivalent HoAl12 cuboctahedra, and faces with six equivalent GdAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.15 Å) Ho–Al bond lengths. Gd is bonded to twelve Al atoms to form distorted GdAl12 cuboctahedra that share corners with six equivalent GdAl12 cuboctahedra, faces with two equivalent GdAl12 cuboctahedra, and faces with six equivalent HoAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.15 Å) Gd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Gd, and six Al atoms. There are two shorter (2.77 Å) and four longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Gd, and six Al atoms. Both Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFe5 by Materials Project

GdFe5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.94 Å) and twelve longer (3.21 Å) Gd–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Fe atoms. All Fe–Fe bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to four equivalent Gd and eight Fe atoms to form a mixture of edge, corner, and face-sharing FeGd4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGd3(BrO)4 by Materials Project

Gd3La(OBr)4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Gd3La(OBr)4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.27 Å) and two longer (2.29 Å) Gd–O bond lengths. All Gd–Br bond lengths are 3.22 Å. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are one shorter (2.28 Å) and three longer (2.29 Å) Gd–O bond lengths. There are two shorter (3.23 Å) and two longer (3.26 Å) Gd–Br bond lengths. La3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are two shorter (2.36 Å) and two longer (2.38 Å) La–O bond lengths. All La–Br bond lengths are 3.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one La3+ atom to form OLaGd3 tetrahedra that share corners with four equivalent OLaGd3 tetrahedra and edges with four OGd4 tetrahedra. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form OLa2Gd2 tetrahedra that share corners with four OGd4 tetrahedra and edges with four equivalent OLaGd3 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗