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DOE OSTI2020

Materials Data on Gd5CuBi3 by Materials Project

Gd5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted edge, face, and corner-sharing GdCu2Bi5 pentagonal bipyramids. Both Gd–Cu bond lengths are 2.90 Å. There are a spread of Gd–Bi bond distances ranging from 3.21–3.49 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Gd–Bi bond lengths are 3.35 Å. Cu is bonded to six equivalent Gd atoms to form face-sharing CuGd6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Br3 by Materials Project

Gd2Br3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Gd2Br3 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Br atoms. There are a spread of Gd–Br bond distances ranging from 2.90–3.05 Å. In the second Gd site, Gd is bonded in a 4-coordinate geometry to four Br atoms. There are two shorter (2.95 Å) and two longer (2.97 Å) Gd–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Gd atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to three Gd atoms. In the third Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdFe5P3 by Materials Project

GdFe5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to ten Fe and six P atoms. There are a spread of Gd–Fe bond distances ranging from 2.94–3.11 Å. There are a spread of Gd–P bond distances ranging from 2.79–2.89 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Gd and four P atoms to form distorted FeGd3P4 tetrahedra that share corners with twelve FeGd3P4 tetrahedra, edges with six FeGd3P4 tetrahedra, and faces with six FeGdP4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded to three equivalent Gd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the third Fe site, Fe is bonded to three equivalent Gd and four P atoms to form a mixture of distorted face, edge, and corner-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.34 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.53 Å. In the fifth Fe site, Fe is bonded to one Gd and four P atoms to form distorted FeGdP4 tetrahedra that share corners with nine FeGd3P4 tetrahedra, edges with five FeGdP4 tetrahedra, and faces with two equivalent FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4Ga16Co3 by Materials Project

Gd4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form GdGa12 cuboctahedra that share corners with eight equivalent GdGa12 cuboctahedra, edges with two equivalent GaGd4Ga8 cuboctahedra, faces with two equivalent GaGd4Ga8 cuboctahedra, faces with five equivalent GdGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Gd–Ga bond distances ranging from 3.01–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaGd4Ga8 cuboctahedra and faces with eight equivalent GdGa12 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.44 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Gd, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.82 Å. In the second Ga site, Ga is bonded to four equivalent Gd and eight Ga atoms to form distorted GaGd4Ga8 cuboctahedra that share corners with four equivalent GaGd4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent GdGa12 cuboctahedra, a faceface with one GaGd4Ga8 cuboctahedra, and faces with four equivalent GdGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.88 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.03 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. Both Ga–Gd bond lengths are 3.01 Å. The Ga–Ga bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y3Fe23 by Materials Project

Gd3Y3Fe23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Gd–Fe bond distances ranging from 2.89–3.06 Å. Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.88–3.04 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Gd, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.54–2.94 Å. In the second Fe site, Fe is bonded to two equivalent Gd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeGd2Y2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the third Fe site, Fe is bonded to two equivalent Gd, two equivalent Y, and eight Fe atoms to form a mixture of face and corner-sharing FeGd2Y2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Gd and nine Fe atoms. There are three shorter (2.52 Å) and three longer (2.60 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to one Gd, two equivalent Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.61 Å. In the sixth Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Y and nine Fe atoms. All Fe–Fe bond lengths are 2.53 Å. In the seventh Fe site, Fe is bonded in a distorted q6 geometry to two equivalent Gd, one Y, and nine Fe atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a body-centered cubic geometry to eight Fe atoms. There are four shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Gd and ten Fe atoms. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to one Gd, two equivalent Y, and ten Fe atoms. The Fe–Fe bond length is 2.93 Å. In the eleventh Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Y and ten Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Gd3Mn23 by Materials Project

Gd3Pr3Mn23 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Gd–Mn bond distances ranging from 2.94–3.11 Å. Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.96–3.18 Å. There are eleven inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to two equivalent Gd, one Pr, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.38–2.67 Å. In the second Mn site, Mn is bonded to two equivalent Gd, two equivalent Pr, and eight Mn atoms to form a mixture of face and corner-sharing MnPr2Gd2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.72 Å. In the third Mn site, Mn is bonded to two equivalent Gd, two equivalent Pr, and eight Mn atoms to form a mixture of face and corner-sharing MnPr2Gd2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.48–2.71 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Gd and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.50–2.96 Å. In the fifth Mn site, Mn is bonded in a 10-coordinate geometry to one Gd, two equivalent Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.62–2.98 Å. In the sixth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Pr and ten Mn atoms. The Mn–Mn bond length is 2.56 Å. In the seventh Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Gd, one Pr, and ten Mn atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Mn–Mn bond lengths. In the eighth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. In the ninth Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Gd and nine Mn atoms. All Mn–Mn bond lengths are 2.50 Å. In the tenth Mn site, Mn is bonded to one Gd, two equivalent Pr, and nine Mn atoms to form a mixture of distorted face and corner-sharing MnPr2GdMn9 cuboctahedra. Both Mn–Mn bond lengths are 2.51 Å. In the eleventh Mn site, Mn is bonded to three equivalent Pr and nine Mn atoms to form a mixture of face and corner-sharing MnPr3Mn9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTm(FeNi4)2 by Materials Project

TmGd(FeNi4)2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to three Fe and fifteen Ni atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Tm–Fe bond lengths. There are a spread of Tm–Ni bond distances ranging from 2.83–3.15 Å. Gd is bonded in a 6-coordinate geometry to three Fe and fifteen Ni atoms. There are two shorter (2.85 Å) and one longer (2.86 Å) Gd–Fe bond lengths. There are a spread of Gd–Ni bond distances ranging from 2.85–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm, one Gd, and nine Ni atoms to form distorted FeGdTm2Ni9 cuboctahedra that share corners with twenty-one NiGd2TmFe3Ni6 cuboctahedra, edges with six FeGdTm2Ni9 cuboctahedra, faces with two equivalent FeGdTm2Ni9 cuboctahedra, and faces with twenty-one NiGd2TmFe3Ni6 cuboctahedra. There are a spread of Fe–Ni bond distances ranging from 2.42–2.84 Å. In the second Fe site, Fe is bonded to one Tm, two equivalent Gd, and nine Ni atoms to form distorted FeGd2TmNi9 cuboctahedra that share corners with twenty-one NiGd2TmFe3Ni6 cuboctahedra, edges with six FeGdTm2Ni9 cuboctahedra, faces with two equivalent FeGd2TmNi9 cuboctahedra, and faces with twenty-one NiGd2TmFe3Ni6 cuboctahedra. There are a spread of Fe–Ni bond distances ranging from 2.42–2.87 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to one Tm, two equivalent Gd, three Fe, and six Ni atoms to form distorted NiGd2TmFe3Ni6 cuboctahedra that share corners with nine FeGdTm2Ni9 cuboctahedra, corners with twelve NiGd4Fe2Ni6 cuboctahedra, edges with six NiGd2TmFe3Ni6 cuboctahedra, faces with three FeGdTm2Ni9 cuboctahedra, and faces with twenty NiGd2TmFe3Ni6 cuboctahedra. There are four shorter (2.42 Å) and two longer (2.43 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Tm, one Gd, three Fe, and six Ni atoms to form distorted NiGdTm2Fe3Ni6 cuboctahedra that share corners with nine FeGdTm2Ni9 cuboctahedra, corners with twelve NiTm4Fe2Ni6 cuboctahedra, edges with six NiGd2TmFe3Ni6 cuboctahedra, faces with three FeGdTm2Ni9 cuboctahedra, and faces with twenty NiGdTm2Fe3Ni6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four equivalent Tm, two equivalent Fe, and six Ni atoms to form distorted NiTm4Fe2Ni6 cuboctahedra that share corners with four equivalent FeGdTm2Ni9 cuboctahedra, corners with twenty NiGdTm2Fe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Gd, two equivalent Fe, and six Ni atoms to form NiGd4Fe2Ni6 cuboctahedra that share corners with four equivalent FeGd2TmNi9 cuboctahedra, corners with twenty NiGd2TmFe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to two equivalent Tm, two equivalent Gd, two equivalent Fe, and six Ni atoms to form distorted NiGd2Tm2Fe2Ni6 cuboctahedra that share corners with four equivalent FeGd2TmNi9 cuboctahedra, corners with twenty NiGdTm2Fe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.49 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Tm, two equivalent Gd, two equivalent Fe, and six Ni atoms to form distorted NiGd2Tm2Fe2Ni6 cuboctahedra that share corners with four equivalent FeGdTm2Ni9 cuboctahedra, corners with twenty NiGd2TmFe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.47 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Ga8Co by Materials Project

Gd2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form a mixture of face and corner-sharing GdGa12 cuboctahedra. There are a spread of Gd–Ga bond distances ranging from 3.01–3.04 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.03 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. Both Ga–Gd bond lengths are 3.01 Å. There are two shorter (2.95 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, and seven Ga atoms. Both Ga–Gd bond lengths are 3.01 Å. Both Ga–Ga bond lengths are 2.95 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Gd atoms. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Gd and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdI3O11 by Materials Project

GdO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one GdO11I3 sheet oriented in the (0, 1, 0) direction. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.49 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.75 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Gd and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Gd and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Gd and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Gd and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Gd and one I atom. The O–I bond length is 1.85 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Gd and one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Gd and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Gd atom. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Cl3 by Materials Project

Gd2Cl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.80–3.08 Å. In the second Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.72–2.85 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the second Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Gd atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

The ability of the cyclodextrin-oxime construct 6-OxP-CD to bind and degrade the nerve agents Cyclosarin (GF), Soman (GD) and S -[2-[Di(propan-2-yl)amino]ethyl] O -ethyl methylphosphonothioate (VX) has been studied using 31 P-nuclear magnetic resonance (NMR) under physiological conditions. While 6-OxP-CD was found to degrade GF instantaneously under these conditions, it was found to form an inclusion complex with GD and significantly improve its degradation (t 1/2 ~ 2 hrs) relative over background (t 1/2 ~ 22 hrs). Consequently, effective formation of the 6-OxP-CD:GD inclusion complex results in the immediate neutralization of GD and thus preventing it from inhibiting its biological target. In contrast, NMR experiments did not find evidence for an inclusion complex between 6-OxP-CD and VX, and the agent’s degradation profile was identical to that of background degradation (t 1/2 ~ 24 hrs). As a complement to this experimental work, molecular dynamics (MD) simulations coupled with Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) calculations have been applied to the study of inclusion complexes between 6-OxP-CD and the three nerve agents. These studies provide data that informs the understanding of the different degradative interactions exhibited by 6-OxP-CD with each nerve agent as it is introduced in the CD cavity in two different orientations (up and down). For its complex with GF, it was found that the oxime in 6-OxP-CD lies in very close proximity (P GF …O Oxime ~ 4–5 Å) to the phosphorus center of GF in the ‘down GF ’ orientation for most of the simulation accurately describing the ability of 6-OxP-CD to degrade this nerve agent rapidly and efficiently. Further computational studies involving the center of masses (COMs) for both components (GF and 6-OxP-CD) also provided some insight on the nature of this inclusion complex. Distances between the COMs (ΔCOM) lie closer in space in the ‘down GF ’ orientation than in the ‘up GF ’ orientation; a correlation that seems to hold true not only for GF but also for its congener, GD. In the case of GD, calculations for the ‘down GD ’ orientation showed that the oxime functional group in 6-OxP-CD although lying in close proximity (P GD …O Oxime ~ 4–5 Å) to the phosphorus center of the nerve agent for most of the simulation, adopts another stable conformation that increase this distance to ~ 12–14 Å, thus explaining the ability of 6-OxP-CD to bind and degrade GD but with less efficiency as observed experimentally (t 1/2 ~ 4 hr. vs. immediate). Lastly, studies on the VX:6-OxP-CD system demonstrated that VX does not form a stable inclusion complex with the oxime-bearing cyclodextrin and as such does not interact in a way that is conducive to an accelerated degradation scenario. Collectively, these studies serve as a basic platform from which the development of new cyclodextrin scaffolds based on 6-OxP-CD can be designed in the development of medical countermeasures against these highly toxic chemical warfare agents.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

Materials Data on Gd2(Al3Ir)3 by Materials Project

Gd2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Gd–Ir bond distances ranging from 3.43–3.48 Å. There are a spread of Gd–Al bond distances ranging from 3.05–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Gd and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Gd and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Gd and three Ir atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Gd and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Gd and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2ReC2 by Materials Project

Gd2ReC2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted rectangular see-saw-like geometry to four C atoms. There are a spread of Gd–C bond distances ranging from 2.55–2.73 Å. In the second Gd site, Gd is bonded to five C atoms to form a mixture of corner and edge-sharing GdC5 square pyramids. There are a spread of Gd–C bond distances ranging from 2.53–2.61 Å. Re is bonded in a distorted trigonal planar geometry to three C atoms. There are a spread of Re–C bond distances ranging from 1.93–2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to four Gd and two equivalent Re atoms to form a mixture of corner and edge-sharing CGd4Re2 octahedra. The corner-sharing octahedra tilt angles range from 12–40°. In the second C site, C is bonded to five Gd and one Re atom to form a mixture of corner and edge-sharing CGd5Re octahedra. The corner-sharing octahedra tilt angles range from 3–40°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMgIn by Materials Project

GdMgIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four In atoms to form a mixture of distorted edge and corner-sharing MgIn4 tetrahedra. There are two shorter (2.96 Å) and two longer (3.01 Å) Mg–In bond lengths. In the second Mg site, Mg is bonded to four In atoms to form a mixture of distorted edge and corner-sharing MgIn4 tetrahedra. There are two shorter (2.95 Å) and two longer (3.00 Å) Mg–In bond lengths. There are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to five In atoms. There are four shorter (3.27 Å) and one longer (3.31 Å) Gd–In bond lengths. In the second Gd site, Gd is bonded in a 5-coordinate geometry to five In atoms. There are a spread of Gd–In bond distances ranging from 3.27–3.31 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to three Mg and six Gd atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Mg and three Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2AlGe6 by Materials Project

Gd2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Gd–Al bond lengths. There are a spread of Gd–Ge bond distances ranging from 3.09–3.36 Å. Al is bonded in a 5-coordinate geometry to four equivalent Gd and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.51–2.60 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Gd, one Al, and two Ge atoms. There are one shorter (2.54 Å) and one longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Gd and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Gd, one Al, and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Gd, one Al, and three Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Gd, one Al, and three Ge atoms. The Ge–Ge bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3GdAl8 by Materials Project

Ca3GdAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.44 Å) and three longer (3.47 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.31–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, one Gd, and twelve Al atoms. The Ca–Gd bond length is 3.44 Å. There are a spread of Ca–Al bond distances ranging from 3.31–3.33 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to one Ca, three equivalent Gd, and twelve Al atoms. All Ca–Gd bond lengths are 3.47 Å. There are a spread of Ca–Al bond distances ranging from 3.30–3.33 Å. Gd is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are a spread of Gd–Al bond distances ranging from 3.30–3.33 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four Ca, two equivalent Gd, and six Al atoms to form a mixture of edge, face, and corner-sharing AlCa4Gd2Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.84 Å. In the second Al site, Al is bonded to five Ca, one Gd, and six Al atoms to form a mixture of edge, face, and corner-sharing AlCa5GdAl6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.84 Å. In the third Al site, Al is bonded to three equivalent Ca, three equivalent Gd, and six Al atoms to form AlCa3Gd3Al6 cuboctahedra that share corners with eighteen AlCa4Gd2Al6 cuboctahedra, edges with six equivalent AlCa3Gd3Al6 cuboctahedra, and faces with eighteen AlCa4Gd2Al6 cuboctahedra. In the fourth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa4Gd2Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with eighteen AlCa4Gd2Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdMg3Ni8 by Materials Project

Mg3GdNi8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are one shorter (2.89 Å) and three longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Ni bond distances ranging from 2.81–2.86 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, one Gd, and twelve Ni atoms. The Mg–Gd bond length is 3.06 Å. There are a spread of Mg–Ni bond distances ranging from 2.75–2.88 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to one Mg, three equivalent Gd, and twelve Ni atoms. All Mg–Gd bond lengths are 3.03 Å. There are a spread of Mg–Ni bond distances ranging from 2.83–2.99 Å. Gd is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.87–2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Mg, two equivalent Gd, and six Ni atoms to form a mixture of edge, face, and corner-sharing NiGd2Mg4Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.48 Å. In the second Ni site, Ni is bonded to five Mg, one Gd, and six Ni atoms to form a mixture of edge, face, and corner-sharing NiGdMg5Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.47 Å. In the third Ni site, Ni is bonded to six Mg and six Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with eighteen NiGd2Mg4Ni6 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen NiGd2Mg4Ni6 cuboctahedra. In the fourth Ni site, Ni is bonded to three equivalent Mg, three equivalent Gd, and six Ni atoms to form NiGd3Mg3Ni6 cuboctahedra that share corners with eighteen NiGd2Mg4Ni6 cuboctahedra, edges with six equivalent NiGd3Mg3Ni6 cuboctahedra, and faces with eighteen NiGd2Mg4Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Al4CoGe2 by Materials Project

Gd2CoAl4Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Gd–Al bond lengths are 3.11 Å. There are four shorter (2.97 Å) and one longer (3.04 Å) Gd–Ge bond lengths. Co is bonded in a body-centered cubic geometry to eight Al atoms. All Co–Al bond lengths are 2.44 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, five equivalent Al, and two equivalent Ge atoms. Both Al–Co bond lengths are 2.44 Å. There are one shorter (2.57 Å) and four longer (2.93 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.80 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, five Al, and two equivalent Ge atoms. Both Al–Gd bond lengths are 3.11 Å. There are one shorter (2.57 Å) and four longer (2.93 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent Co, five Al, and two equivalent Ge atoms. Both Al–Gd bond lengths are 3.11 Å. All Al–Al bond lengths are 2.93 Å. Both Al–Ge bond lengths are 2.80 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Al atoms.

36 MATERIALS SCIENCE↗