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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Yeast Deletomics to Uncover Gadolinium Toxicity Targets and Resistance Mechanisms

Among the rare earth elements (REEs), a crucial group of metals for high-technologies. Gadolinium (Gd) is the only REE intentionally injected to human patients. The use of Gd-based contrasting agents for magnetic resonance imaging (MRI) is the primary route for Gd direct exposure and accumulation in humans. Consequently, aquatic environments are increasingly exposed to Gd due to its excretion through the urinary tract of patients following an MRI examination. The increasing number of reports mentioning Gd toxicity, notably originating from medical applications of Gd, necessitates an improved risk–benefit assessment of Gd utilizations. To go beyond toxicological studies, unravelling the mechanistic impact of Gd on humans and the ecosystem requires the use of genome-wide approaches. We used functional deletomics, a robust method relying on the screening of a knock-out mutant library of Saccharomyces cerevisiae exposed to toxic concentrations of Gd. The analysis of Gd-resistant and -sensitive mutants highlighted the cell wall, endosomes and the vacuolar compartment as cellular hotspots involved in the Gd response. Furthermore, we identified endocytosis and vesicular trafficking pathways (ESCRT) as well as sphingolipids homeostasis as playing pivotal roles mediating Gd toxicity. Finally, tens of yeast genes with human orthologs linked to renal dysfunction were identified as Gd-responsive. Therefore, the molecular and cellular pathways involved in Gd toxicity and detoxification uncovered in this study underline the pleotropic consequences of the increasing exposure to this strategic metal.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Materials Data on GdSn3 by Materials Project

GdSn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to nine Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.19–3.85 Å. In the second Gd site, Gd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.27–3.66 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Gd and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Gd and six Sn atoms. There are four shorter (3.25 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Gd and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Gd and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Gd and five Sn atoms. All Sn–Sn bond lengths are 3.24 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Gd and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd6Ta4Al43 by Materials Project

Gd6Ta4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to one Gd, one Ta, and fifteen Al atoms. The Gd–Gd bond length is 3.34 Å. The Gd–Ta bond length is 3.44 Å. There are a spread of Gd–Al bond distances ranging from 3.01–3.42 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 10-coordinate geometry to two equivalent Gd and ten Al atoms. There are a spread of Ta–Al bond distances ranging from 2.58–2.70 Å. In the second Ta site, Ta is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.64 Å) and six longer (2.83 Å) Ta–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Gd and nine Al atoms to form a mixture of corner and face-sharing AlGd3Al9 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.68–2.77 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ta and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.87 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.00 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Gd and eight Al atoms. There are two shorter (2.70 Å) and two longer (2.83 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, one Ta, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.97 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to one Gd, two Ta, and nine Al atoms. Both Al–Al bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5Ge4 by Materials Project

Gd5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Gd–Ge bond distances ranging from 3.01–3.64 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Gd–Ge bond distances ranging from 2.90–3.10 Å. In the third Gd site, Gd is bonded to six Ge atoms to form corner-sharing GdGe6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Gd–Ge bond distances ranging from 3.01–3.19 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Gd and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Gd atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Gd and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3(BrO3)2 by Materials Project

Gd3(O3Br)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one Gd3(O3Br)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 4-coordinate geometry to four O and four equivalent Br atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Gd–O bond lengths. There are two shorter (3.18 Å) and two longer (3.21 Å) Gd–Br bond lengths. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the second O site, O is bonded to four Gd atoms to form corner-sharing OGd4 tetrahedra. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Gd atoms. Br is bonded in a 4-coordinate geometry to two equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdAlNi by Materials Project

GdNiAl crystallizes in the orthorhombic Amm2 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 five Ni and six Al atoms. There are four shorter (2.87 Å) and one longer (2.98 Å) Gd–Ni bond lengths. There are two shorter (3.13 Å) and four longer (3.22 Å) Gd–Al bond lengths. In the second Gd site, Gd is bonded in a 11-coordinate geometry to five Ni and six Al atoms. There are four shorter (2.86 Å) and one longer (2.97 Å) Gd–Ni bond lengths. There are two shorter (3.13 Å) and four longer (3.22 Å) Gd–Al bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Gd and six Al atoms. All Ni–Al bond lengths are 2.53 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Gd and three Al atoms. There are one shorter (2.78 Å) and two longer (2.80 Å) Ni–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Gd, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.86 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Gd, four Ni, and two Al atoms. The Al–Al bond length is 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMgTl by Materials Project

MgGdTl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.01 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.00 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are a spread of Mg–Tl bond distances ranging from 2.95–3.01 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are a spread of Gd–Tl bond distances ranging from 3.27–3.30 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.27 Å) and four longer (3.29 Å) Gd–Tl bond lengths. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.27 Å) and four longer (3.28 Å) Gd–Tl bond lengths. There are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to three Mg and six Gd atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three Mg and six Gd atoms. In the third Tl site, Tl is bonded in a 9-coordinate geometry to six Mg and three Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2B5 by Materials Project

Gd2B5 crystallizes in the monoclinic P2_1/c 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 B atoms. There are a spread of Gd–B bond distances ranging from 2.62–2.90 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve B atoms. There are a spread of Gd–B bond distances ranging from 2.64–3.05 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four Gd and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.83 Å. In the second B site, B is bonded in a 8-coordinate geometry to six Gd and two B atoms. The B–B bond length is 1.66 Å. In the third B site, B is bonded in a 9-coordinate geometry to four Gd and five B atoms. There is one shorter (1.73 Å) and two longer (1.80 Å) B–B bond length. In the fourth B site, B is bonded in a 3-coordinate geometry to six Gd and three B atoms. There is one shorter (1.74 Å) and one longer (1.82 Å) B–B bond length. In the fifth B site, B is bonded in a 9-coordinate geometry to four Gd and five B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Ge2O7 by Materials Project

Gd2Ge2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.63 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.59 Å. In the third Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.52 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 2.33–2.74 Å. In the fifth 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 2.33–2.68 Å. In the sixth 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 2.28–2.84 Å. In the seventh 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 2.34–2.67 Å. In the eighth 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 2.32–2.59 Å. In the ninth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with six GeO4 tetrahedra, an edgeedge with one GdO7 pentagonal bipyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.27–2.63 Å. In the tenth 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 2.30–2.76 Å. In the eleventh 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 2.31–2.63 Å. In the twelfth 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 2.28–2.70 Å. There are twelve inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge4+ site, Ge4+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.90 Å. In the third Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.74–2.43 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GdO7 pentagonal bipyramids and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the sixth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the seventh Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the eighth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GdO7 pentagonal bipyramids, corners with two GeO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the ninth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.88 Å. In the tenth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the eleventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GdO7 pentagonal bipyramid and a cornercorner with one GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.90 Å. In the twelfth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GdO7 pentagonal bipyramids, corners with two GeO4 tetrahedra, and an edgeedge with one GdO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Ge4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Ge4+ atoms. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ge4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ge4+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Ge4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two Ge4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two Ge4+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Gd3+ and one Ge4+ atom. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Co11B4 by Materials Project

Gd3Co11B4 crystallizes in the hexagonal P6/mmm 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 Co and six equivalent B atoms. There are six shorter (2.88 Å) and six longer (2.96 Å) Gd–Co bond lengths. All Gd–B bond lengths are 2.92 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Gd–Co bond lengths are 2.92 Å. 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 Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.46 Å. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Co atoms. In the third Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Gd and four equivalent B atoms. All Co–B bond lengths are 2.08 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMn12 by Materials Project

GdMn12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Gd–Mn bond distances ranging from 2.98–3.17 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.29–2.83 Å. In the second Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.68 Å. In the third Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.69 Å. In the fourth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.37–2.68 Å. In the fifth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.31–2.56 Å. In the sixth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.57 Å. In the seventh Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.82 Å. In the eighth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are two shorter (2.58 Å) and two longer (2.82 Å) Mn–Mn bond lengths. In the ninth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are two shorter (2.31 Å) and one longer (2.58 Å) Mn–Mn bond lengths. In the tenth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Ti2O7 by Materials Project

Gd2Ti2O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.69 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Gd–O bond distances ranging from 2.22–2.44 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.69 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.45 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Gd–O bond distances ranging from 2.22–2.44 Å. In the sixth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.59 Å. In the seventh Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with three GdO8 hexagonal bipyramids, edges with six TiO6 octahedra, and an edgeedge with one TiO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.17–2.59 Å. In the eighth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.77 Å. In the ninth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with four GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.59 Å. In the tenth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with five GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.55 Å. In the eleventh 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 2.22–2.83 Å. In the twelfth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with six TiO6 octahedra, and an edgeedge with one TiO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.17–2.59 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, an edgeedge with one GdO8 hexagonal bipyramid, edges with two equivalent TiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ti–O bond distances ranging from 2.04–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two TiO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with four GdO8 hexagonal bipyramids, and an edgeedge with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, an edgeedge with one GdO8 hexagonal bipyramid, edges with two equivalent TiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.98–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with five GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with three GdO8 hexagonal bipyramids, and an edgeedge with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with seven OGdTi3 tetrahedra and edges with three OGd3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with ten OGd2Ti2 tetrahedra and an edgeedge with one OGd3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded to two Gd3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OGd2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Gd3+ and three Ti4+ atoms to form distorted OGdTi3 tetrahedra that share corners with two OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the thirty-eighth O2- site, O2- is bo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3GeO8 by Materials Project

Gd3GeO8 crystallizes in the monoclinic P2_1/m 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 eight O atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.58 Å. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.43 Å. Ge is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Ge–O bond distances ranging from 1.81–1.89 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Gd and one Ge atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the third O site, O is bonded to three Gd and one Ge atom to form a mixture of edge and corner-sharing OGd3Ge tetrahedra. In the fourth O site, O is bonded to three Gd and one Ge atom to form a mixture of edge and corner-sharing OGd3Ge tetrahedra. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGd3 by Materials Project

Gd3La is beta Cu3Ti-like structured and 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 eight Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with fourteen GdLa4Gd8 cuboctahedra, edges with six equivalent LaGd12 cuboctahedra, edges with twelve GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with sixteen GdLa4Gd8 cuboctahedra. There are a spread of Gd–Gd bond distances ranging from 3.62–3.71 Å. There are two shorter (3.64 Å) and two longer (3.69 Å) Gd–La bond lengths. In the second Gd site, Gd is bonded to eight equivalent Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with fourteen GdLa4Gd8 cuboctahedra, edges with six equivalent LaGd12 cuboctahedra, edges with twelve equivalent GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with sixteen GdLa4Gd8 cuboctahedra. There are two shorter (3.64 Å) and two longer (3.69 Å) Gd–La bond lengths. La is bonded to twelve Gd atoms to form LaGd12 cuboctahedra that share corners with six equivalent LaGd12 cuboctahedra, corners with twelve equivalent GdLa4Gd8 cuboctahedra, edges with eighteen GdLa4Gd8 cuboctahedra, faces with eight equivalent LaGd12 cuboctahedra, and faces with twelve GdLa4Gd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdNi4B by Materials Project

GdNi4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. There are four shorter (2.89 Å) and two longer (2.90 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are eight shorter (2.89 Å) and four longer (2.90 Å) Gd–Ni bond lengths. There are two shorter (2.88 Å) and four longer (2.90 Å) Gd–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.90 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. In the third 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 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGd3 by Materials Project

Gd3La crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to eight Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with twelve equivalent GdLa4Gd8 cuboctahedra, edges with eight equivalent LaGd12 cuboctahedra, edges with sixteen GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with fourteen GdLa4Gd8 cuboctahedra. There are four shorter (3.63 Å) and four longer (3.64 Å) Gd–Gd bond lengths. All Gd–La bond lengths are 3.63 Å. In the second Gd site, Gd is bonded to eight equivalent Gd and four equivalent La atoms to form GdLa4Gd8 cuboctahedra that share corners with four equivalent GdLa4Gd8 cuboctahedra, corners with eight equivalent LaGd12 cuboctahedra, edges with twenty-four GdLa4Gd8 cuboctahedra, faces with six equivalent LaGd12 cuboctahedra, and faces with twelve GdLa4Gd8 cuboctahedra. All Gd–La bond lengths are 3.64 Å. La is bonded to twelve Gd atoms to form LaGd12 cuboctahedra that share corners with four equivalent LaGd12 cuboctahedra, corners with eight equivalent GdLa4Gd8 cuboctahedra, edges with eight equivalent LaGd12 cuboctahedra, edges with sixteen equivalent GdLa4Gd8 cuboctahedra, faces with four equivalent LaGd12 cuboctahedra, and faces with fourteen GdLa4Gd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5Pb3 by Materials Project

Gd5Pb3 crystallizes in the orthorhombic Cmcm 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 six Pb atoms. All Gd–Pb bond lengths are 3.29 Å. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Gd–Pb bond distances ranging from 3.18–3.67 Å. In the third Gd site, Gd is bonded in a 5-coordinate geometry to five Pb atoms. There are a spread of Gd–Pb bond distances ranging from 3.17–3.67 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Gd atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCo4B by Materials Project

GdCo4B crystallizes in the hexagonal P6/mmm 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 equivalent Co and six equivalent B atoms. All Gd–Co bond lengths are 2.90 Å. All Gd–B bond lengths are 2.91 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.91 Å) and twelve longer (3.20 Å) Gd–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Gd and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four Gd, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. B is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Co atoms.

36 MATERIALS SCIENCE↗