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DOE OSTI2020

Materials Data on LiGdGe by Materials Project

LiGdGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.81 Å) Li–Ge bond lengths. Gd is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.02 Å) and four longer (3.03 Å) Gd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Gd atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2SiTeO4 by Materials Project

Gd2SiTeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to four equivalent Te2- and six O2- atoms. There are two shorter (3.27 Å) and two longer (3.71 Å) Gd–Te bond lengths. There are a spread of Gd–O bond distances ranging from 2.43–2.49 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to three equivalent Te2- and six O2- atoms. There are a spread of Gd–Te bond distances ranging from 3.13–3.36 Å. There are a spread of Gd–O bond distances ranging from 2.44–2.64 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. Te2- is bonded in a 1-coordinate geometry to seven Gd3+, two equivalent Te2-, and twelve O2- atoms. Both Te–Te bond lengths are 3.74 Å. There are a spread of Te–O bond distances ranging from 3.29–3.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+, one Si4+, and three equivalent Te2- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+, one Si4+, and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMgPd by Materials Project

GdPdMg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.75 Å) and two longer (2.91 Å) Mg–Pd bond lengths. Gd is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.06 Å) and one longer (3.11 Å) Gd–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Gd atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdO2 by Materials Project

GdO2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.47 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to four equivalent Gd atoms. In the second O site, O is bonded to five equivalent Gd atoms to form a mixture of distorted edge and corner-sharing OGd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdNi5 by Materials Project

GdNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.82 Å) and twelve longer (3.14 Å) Gd–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Gd and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiGd4Ni8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.44 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMgPt by Materials Project

GdPtMg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Pt atoms to form a mixture of distorted corner and edge-sharing MgPt4 tetrahedra. There are two shorter (2.75 Å) and two longer (2.87 Å) Mg–Pt bond lengths. Gd is bonded in a 5-coordinate geometry to five Pt atoms. There are one shorter (3.04 Å) and four longer (3.05 Å) Gd–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Gd atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCd3 by Materials Project

Cd3Gd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to twelve Cd atoms to form GdCd12 cuboctahedra that share corners with six equivalent GdCd12 cuboctahedra, corners with twelve equivalent CdGd4Cd8 cuboctahedra, edges with eighteen CdGd4Cd8 cuboctahedra, faces with eight equivalent GdCd12 cuboctahedra, and faces with twelve CdGd4Cd8 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.33 Å) Gd–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent Gd and eight Cd atoms to form distorted CdGd4Cd8 cuboctahedra that share corners with four equivalent GdCd12 cuboctahedra, corners with fourteen equivalent CdGd4Cd8 cuboctahedra, edges with six equivalent GdCd12 cuboctahedra, edges with twelve CdGd4Cd8 cuboctahedra, faces with four equivalent GdCd12 cuboctahedra, and faces with sixteen CdGd4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 3.13–3.42 Å. In the second Cd site, Cd is bonded to four equivalent Gd and eight equivalent Cd atoms to form distorted CdGd4Cd8 cuboctahedra that share corners with four equivalent GdCd12 cuboctahedra, corners with fourteen CdGd4Cd8 cuboctahedra, edges with six equivalent GdCd12 cuboctahedra, edges with twelve equivalent CdGd4Cd8 cuboctahedra, faces with four equivalent GdCd12 cuboctahedra, and faces with sixteen CdGd4Cd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGdSe2 by Materials Project

LiGdSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent GdSe6 octahedra, corners with four equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent GdSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.88 Å) and two longer (2.91 Å) Li–Se bond lengths. Gd3+ is bonded to six Se2- atoms to form GdSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four equivalent GdSe6 octahedra, edges with four equivalent GdSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.88 Å) and two longer (2.89 Å) Gd–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.88 Å) and one longer (2.89 Å) Se–Gd bond lengths. In the third Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.88 Å) and one longer (2.91 Å) Se–Li bond lengths. There are two shorter (2.88 Å) and one longer (2.89 Å) Se–Gd bond lengths. In the fifth Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Gd3+ atoms to form a mixture of corner and edge-sharing SeLi3Gd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.88 Å) and one longer (2.89 Å) Se–Gd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Gd2C3O9F4 by Materials Project

K4Gd2C3O9F4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to six O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.83–2.94 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.66–3.27 Å. There are a spread of K–F bond distances ranging from 2.52–2.92 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of K–O bond distances ranging from 2.67–3.14 Å. Both K–F bond lengths are 2.93 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of K–O bond distances ranging from 2.77–3.26 Å. There are a spread of K–F bond distances ranging from 2.58–2.92 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Gd–O bond distances ranging from 2.45–2.81 Å. There are a spread of Gd–F bond distances ranging from 2.24–2.35 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to six O2- and three F1- atoms. There are a spread of Gd–O bond distances ranging from 2.48–2.81 Å. There are one shorter (2.24 Å) and two longer (2.33 Å) Gd–F bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two Gd3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Gd3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two equivalent Gd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, two equivalent Gd3+, and one C4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four K1+ and one Gd3+ atom. In the second F1- site, F1- is bonded to four K1+ and one Gd3+ atom to form distorted corner-sharing FK4Gd trigonal bipyramids. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Gd3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one K1+ and two Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Si2O7 by Materials Project

Gd2Si2O7 crystallizes in the triclinic P-1 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 2.30–2.48 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.80 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.23–2.45 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.75 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GdO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.74 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent GdO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCuSe2ClO6 by Materials Project

GdCuSe2O6Cl crystallizes in the triclinic P-1 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 eight O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.39–2.65 Å. The Gd–Cl bond length is 2.85 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Gd–O bond distances ranging from 2.35–2.51 Å. The Gd–Cl bond length is 2.86 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. There are one shorter (2.34 Å) and one longer (2.82 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. There are one shorter (2.30 Å) and one longer (2.97 Å) Cu–Cl bond lengths. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.74–1.76 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Gd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Cu2+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Cu2+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Se4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Gd3+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Ti(SeO)4 by Materials Project

Gd4TiSe4O4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Gd–Se bond distances ranging from 3.08–3.22 Å. There are one shorter (2.27 Å) and two longer (2.31 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.06 Å) and two longer (3.28 Å) Gd–Se bond lengths. There are a spread of Gd–O bond distances ranging from 2.27–2.44 Å. Ti4+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Ti–Se bond lengths are 2.66 Å. Both Ti–O bond lengths are 1.91 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Gd3+ and two equivalent Ti4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdH8C10N(O2F3)4 by Materials Project

Gd(CO2)4(CH3)2NH2(CF3)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two dimethylazanium molecules; eight fluoroform molecules; and one Gd(CO2)4 ribbon oriented in the (1, 0, 0) direction. In the Gd(CO2)4 ribbon, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.52 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the third C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMgGa by Materials Project

GdMgGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing MgGa4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.87 Å) Mg–Ga bond lengths. Gd is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.13 Å) and four longer (3.14 Å) Gd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Gd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Si2Se3O7 by Materials Project

Gd4Si2Se3O7 crystallizes in the tetragonal I4_1/amd 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 three Se2- and six O2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Gd–Se bond lengths. There are a spread of Gd–O bond distances ranging from 2.46–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (2.93 Å) and two longer (2.95 Å) Gd–Se bond lengths. There are one shorter (2.33 Å) and two longer (2.47 Å) Gd–O bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and twelve O2- atoms. There are eight shorter (3.23 Å) and four longer (3.31 Å) Se–O bond lengths. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+, one Si4+, and one Se2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+, one Si4+, and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdP4H4NO12 by Materials Project

Gd(PO3)4NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one Gd(PO3)4 framework. In the Gd(PO3)4 framework, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.52 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Si2Cl5O6 by Materials Project

Gd3Si2O6Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to two O2- and five Cl1- atoms to form distorted GdCl5O2 pentagonal bipyramids that share corners with four equivalent GdCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, an edgeedge with one GdCl2O6 hexagonal bipyramid, and edges with two equivalent GdCl5O2 pentagonal bipyramids. Both Gd–O bond lengths are 2.27 Å. There are two shorter (2.70 Å) and three longer (2.89 Å) Gd–Cl bond lengths. In the second Gd3+ site, Gd3+ is bonded to six O2- and two equivalent Cl1- atoms to form distorted GdCl2O6 hexagonal bipyramids that share corners with four equivalent GdCl2O6 hexagonal bipyramids, edges with two equivalent GdCl5O2 pentagonal bipyramids, and edges with four equivalent SiO4 tetrahedra. There are four shorter (2.39 Å) and two longer (2.90 Å) Gd–O bond lengths. Both Gd–Cl bond lengths are 2.73 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GdCl5O2 pentagonal bipyramids, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent GdCl2O6 hexagonal bipyramids. There is three shorter (1.63 Å) and one longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Gd3+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Si4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMg2Ni9 by Materials Project

Mg2GdNi9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Mg–Ni bond distances ranging from 2.80–2.85 Å. Gd is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.14 Å) Gd–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Gd, and seven Ni atoms to form a mixture of edge, face, and corner-sharing NiGd2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.45 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and nine Ni atoms. All Ni–Ni bond lengths are 2.80 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiGd2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiGd2Mg3Ni7 cuboctahedra.

36 MATERIALS SCIENCE↗