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DOE OSTI2020

Materials Data on Sm2Ga3Co by Materials Project

Sm2CoGa3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Co and ten Ga atoms to form a mixture of distorted edge and face-sharing SmGa10Co2 cuboctahedra. Both Sm–Co bond lengths are 3.01 Å. There are a spread of Sm–Ga bond distances ranging from 3.11–3.39 Å. In the second Sm site, Sm is bonded to four equivalent Co and eight Ga atoms to form a mixture of edge and face-sharing SmGa8Co4 cuboctahedra. All Sm–Co bond lengths are 3.12 Å. There are a spread of Sm–Ga bond distances ranging from 3.04–3.27 Å. Co is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are two shorter (2.55 Å) and one longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, two equivalent Co, and one Ga atom. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six Sm, one Co, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga2 by Materials Project

Lu3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.85–3.62 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.92–3.43 Å. In the third Lu site, Lu is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.89–3.22 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Lu atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Lu atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Lu and one Ga atom. The Ga–Ga bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ga2 by Materials Project

Nd3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.03–3.83 Å. In the second Nd site, Nd is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.12–3.68 Å. In the third Nd site, Nd is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.10–3.44 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Nd atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Nd atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Nd and one Ga atom. The Ga–Ga bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Ga2 by Materials Project

Sm3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Sm–Ga bond distances ranging from 2.99–3.77 Å. In the second Sm site, Sm is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.08–3.62 Å. In the third Sm site, Sm is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.05–3.39 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Sm atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Sm atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Sm and one Ga atom. The Ga–Ga bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2(AlGa)3 by Materials Project

Nb2(GaAl)3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nb is bonded to six Ga and six Al atoms to form NbAl6Ga6 cuboctahedra that share corners with four equivalent NbAl6Ga6 cuboctahedra, corners with eight equivalent AlNb4Al2Ga6 cuboctahedra, edges with four equivalent AlNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with twelve GaNb4Al4Ga4 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra. All Nb–Ga bond lengths are 2.90 Å. There are four shorter (2.71 Å) and two longer (2.90 Å) Nb–Al bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with twelve GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with sixteen AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with four equivalent AlNb4Al2Ga6 cuboctahedra, and faces with ten GaNb4Al4Ga4 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. All Ga–Al bond lengths are 2.91 Å. In the second Ga site, Ga is bonded to four equivalent Nb and eight Al atoms to form GaNb4Al8 cuboctahedra that share corners with twelve GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra. There are four shorter (2.71 Å) and four longer (2.89 Å) Ga–Al bond lengths. In the third Ga site, Ga is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with four equivalent GaNb4Al4Ga4 cuboctahedra, corners with eight equivalent AlNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al8 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six AlNb4Al2Ga6 cuboctahedra, and faces with eight GaNb4Al4Ga4 cuboctahedra. All Ga–Al bond lengths are 2.91 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb, six Ga, and two equivalent Al atoms to form AlNb4Al2Ga6 cuboctahedra that share corners with four equivalent AlNb4Al2Ga6 cuboctahedra, corners with eight equivalent NbAl6Ga6 cuboctahedra, edges with twelve GaNb4Al4Ga4 cuboctahedra, edges with twelve AlNb4Al2Ga6 cuboctahedra, faces with six equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with six AlNb4Al2Ga6 cuboctahedra. Both Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form distorted AlNb4Al4Ga4 cuboctahedra that share corners with four equivalent AlNb4Al4Ga4 cuboctahedra, corners with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al8 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ga3Cu by Materials Project

Sc2CuGa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to two equivalent Cu and ten Ga atoms to form a mixture of edge and face-sharing ScGa10Cu2 cuboctahedra. Both Sc–Cu bond lengths are 2.94 Å. There are a spread of Sc–Ga bond distances ranging from 2.96–3.03 Å. In the second Sc site, Sc is bonded to four equivalent Cu and eight Ga atoms to form a mixture of edge and face-sharing ScGa8Cu4 cuboctahedra. All Sc–Cu bond lengths are 2.96 Å. There are a spread of Sc–Ga bond distances ranging from 2.90–2.99 Å. Cu is bonded in a 9-coordinate geometry to six Sc and three Ga atoms. There are one shorter (2.42 Å) and two longer (2.44 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Ga atoms. All Ga–Ga bond lengths are 2.52 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, two equivalent Cu, and one Ga atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Cu, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa5 by Materials Project

MgGa5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Ga atoms to form distorted MgGa6 cuboctahedra that share corners with twelve equivalent GaGa12 cuboctahedra, edges with six equivalent MgGa6 cuboctahedra, and faces with two equivalent GaGa12 cuboctahedra. All Mg–Ga bond lengths are 2.95 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with six equivalent MgGa6 cuboctahedra, corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaMg3Ga3 cuboctahedra, a faceface with one MgGa6 cuboctahedra, and faces with thirteen GaGa12 cuboctahedra. There are three shorter (2.95 Å) and six longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to twelve Ga atoms to form GaGa12 cuboctahedra that share corners with eighteen GaMg3Ga3 cuboctahedra, edges with eighteen GaGa12 cuboctahedra, and faces with twenty GaMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ga2 by Materials Project

Tb3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Tb–Ga bond distances ranging from 2.93–3.72 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.02–3.55 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Tb–Ga bond distances ranging from 2.99–3.33 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Tb atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to nine Tb atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to nine Tb and one Ga atom. The Ga–Ga bond length is 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tracking the phase changes in micelle-based NiGa nanocatalysts for methanol synthesis under activation and working conditions

The hydrogenation of CO 2 into high energy density fuels such as methanol, where the required H 2 is obtained from renewable sources, is of utmost importance for a sustainable society. In recent years, NiGa alloys have attracted attention as promising catalyst material systems for the hydrogenation of CO 2 into methanol at ambient pressures. They thus represent an energy-saving alternative to the Cu-based catalysts employed in today's catalytic industry that require high pressures for the CO 2 hydrogenation. However, the underlying reaction mechanisms for the NiGa system are still under debate. One of the challenges here is to unravel the evolution and coexistence of the different species in the heterogeneous NiGa catalyst system under activation and reaction conditions. To shed light on their evolution under activation in H 2 and their catalytic roles under CO 2 hydrogenation working conditions on well-defined Ni 3 Ga 1 and Ni 5 Ga 3 nanoparticle (NP) catalysts, we employed a multi-probe approach in this study. It included advanced machine learning-based analysis of operando X-ray absorption spectroscopy data combined with operando powder X-ray diffraction and near ambient pressure X-ray photoelectron spectroscopy measurements, as well as reactivity studies using bed-packed mass flow reactors. In addition, we employed atomic force microscopy and scanning transmission electron microscopy for structural characterization. Under H 2 activation at 1 bar total pressure, we concluded the formation of metallic Ni, starting for Ni 3 Ga 1 at 300 °C, and for Ni 5 Ga 3 at 400 °C. At higher temperatures, the formation of NiGa alloys follows. The α'-Ni 3 Ga 1 alloy phase is predominantly formed for the Ni 3 Ga 1 NPs, while the coexistence of α'-Ni 3 Ga 1 , δ-Ni 5 Ga 3 and Ga 2 O 3 phases is observed for the Ni 5 Ga 3 NPs after the H 2 activation. The formation of the Ga 2 O 3 phase also results in the presence of excess metallic Ni. Under CO 2 hydrogenation reaction conditions, Ga partially oxidizes again to form a Ga 2 O 3 -rich particle shell for both NP compositions, yet, to a larger extent for the Ni 3 Ga 1 NPs, which, in turn, feature a higher amount of excess Ni. We reveal that metallic Ni is responsible for the high selectivity of the Ni 3 Ga 1 NPs towards the production of methane in our catalytic tests. In contrast, the Ni 5 Ga 3 NPs display a strong selectivity toward methanol production (>92%), more than one order of magnitude higher than that for the Ni 3 Ga 1 NPs, which we ascribe to the presence of the δ-Ni 5 Ga 3 phase.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Materials Data on GaPt2 by Materials Project

GaPt2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Pt and six Ga atoms to form distorted PtGa6Pt4 cuboctahedra that share corners with two equivalent PtGa6Pt4 cuboctahedra, corners with four equivalent GaPt12 cuboctahedra, and faces with two equivalent PtGa6Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.83 Å. There are four shorter (2.72 Å) and two longer (2.79 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a 12-coordinate geometry to eight Pt and four Ga atoms. There are four shorter (2.80 Å) and four longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.63–2.93 Å. In the third Pt site, Pt is bonded in a 12-coordinate geometry to six Pt and six Ga atoms. There are two shorter (2.84 Å) and two longer (2.90 Å) Pt–Pt bond lengths. There are a spread of Pt–Ga bond distances ranging from 2.56–3.02 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to four Pt and five Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.62–2.91 Å. In the fifth Pt site, Pt is bonded in a distorted square co-planar geometry to four Pt and four Ga atoms. There are two shorter (2.70 Å) and two longer (2.75 Å) Pt–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pt atoms. In the second Ga site, Ga is bonded to twelve Pt atoms to form GaPt12 cuboctahedra that share corners with two equivalent GaPt12 cuboctahedra, corners with four equivalent PtGa6Pt4 cuboctahedra, and faces with two equivalent GaPt12 cuboctahedra. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Ni5Ge2 by Materials Project

Ni5Ga3Ge2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to four Ni, four Ga, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.63 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.61 Å. There are two shorter (2.44 Å) and one longer (2.73 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Ni, four Ga, and three Ge atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Ga bond distances ranging from 2.46–2.60 Å. There are two shorter (2.46 Å) and one longer (2.66 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 6-coordinate geometry to four Ni, two equivalent Ga, and four Ge atoms. Both Ni–Ga bond lengths are 2.53 Å. There are two shorter (2.46 Å) and two longer (2.50 Å) Ni–Ge bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six Ni and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Ni, four equivalent Ga, and two equivalent Ge atoms. Both Ga–Ge bond lengths are 2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight Ni and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga5Rh3 by Materials Project

Rh3Ga5 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.46–2.80 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.51–2.69 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.48–2.75 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the third Ga site, Ga is bonded in a 5-coordinate geometry to five Rh atoms. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to six Rh atoms. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGa by Materials Project

HfGa crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–2.93 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–2.99 Å. In the third Hf site, Hf is bonded to seven Ga atoms to form a mixture of distorted face, edge, and corner-sharing HfGa7 pentagonal bipyramids. There are a spread of Hf–Ga bond distances ranging from 2.71–3.10 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Hf and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Hf atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm26Ga6Co11 by Materials Project

Sm26Co11Ga6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.68–2.98 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.43 Å. In the second Sm site, Sm is bonded in a 4-coordinate geometry to four Co atoms. There are two shorter (2.80 Å) and two longer (3.03 Å) Sm–Co bond lengths. In the third Sm site, Sm is bonded in a 6-coordinate geometry to five Co and one Ga atom. There are a spread of Sm–Co bond distances ranging from 2.90–3.48 Å. The Sm–Ga bond length is 3.29 Å. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Co and four Ga atoms. Both Sm–Co bond lengths are 2.91 Å. There are a spread of Sm–Ga bond distances ranging from 3.14–3.67 Å. In the fifth Sm site, Sm is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are two shorter (2.85 Å) and two longer (3.21 Å) Sm–Co bond lengths. Both Sm–Ga bond lengths are 3.36 Å. In the sixth Sm site, Sm is bonded to four Ga atoms to form edge-sharing SmGa4 tetrahedra. There are two shorter (3.03 Å) and two longer (3.06 Å) Sm–Ga bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Ga atom. The Co–Ga bond length is 2.92 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Sm and two Co atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. In the fifth Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to ten Sm and one Co atom. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Au7 by Materials Project

Au7Ga2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are six inequivalent Au+0.71- sites. In the first Au+0.71- site, Au+0.71- is bonded in a distorted trigonal non-coplanar geometry to three Au+0.71- and three Ga+2.50+ atoms. There are two shorter (2.94 Å) and one longer (2.99 Å) Au–Au bond lengths. There are one shorter (2.84 Å) and two longer (2.87 Å) Au–Ga bond lengths. In the second Au+0.71- site, Au+0.71- is bonded in a distorted trigonal planar geometry to three equivalent Au+0.71- and three Ga+2.50+ atoms. There are one shorter (2.92 Å) and two longer (3.10 Å) Au–Au bond lengths. There are two shorter (2.69 Å) and one longer (2.77 Å) Au–Ga bond lengths. In the third Au+0.71- site, Au+0.71- is bonded in a 2-coordinate geometry to two equivalent Au+0.71- and two equivalent Ga+2.50+ atoms. Both Au–Au bond lengths are 2.86 Å. Both Au–Ga bond lengths are 2.77 Å. In the fourth Au+0.71- site, Au+0.71- is bonded in a 4-coordinate geometry to nine Au+0.71- and four equivalent Ga+2.50+ atoms. The Au–Au bond length is 2.89 Å. All Au–Ga bond lengths are 2.96 Å. In the fifth Au+0.71- site, Au+0.71- is bonded in a distorted linear geometry to nine Au+0.71- and two equivalent Ga+2.50+ atoms. Both Au–Ga bond lengths are 2.91 Å. In the sixth Au+0.71- site, Au+0.71- is bonded in a distorted linear geometry to three equivalent Au+0.71- and two equivalent Ga+2.50+ atoms. Both Au–Ga bond lengths are 2.80 Å. There are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded in a 10-coordinate geometry to ten Au+0.71- atoms. In the second Ga+2.50+ site, Ga+2.50+ is bonded in a distorted q6 geometry to ten Au+0.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Ga5Pb by Materials Project

Ba5Ga5Pb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to nine Ga and one Pb atom. There are three shorter (3.54 Å) and six longer (3.57 Å) Ba–Ga bond lengths. The Ba–Pb bond length is 3.62 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to six Ga and three equivalent Pb atoms. There are three shorter (3.58 Å) and three longer (3.78 Å) Ba–Ga bond lengths. All Ba–Pb bond lengths are 4.19 Å. In the third Ba site, Ba is bonded to two equivalent Ga and three equivalent Pb atoms to form corner-sharing BaGa2Pb3 trigonal bipyramids. Both Ba–Ga bond lengths are 3.56 Å. All Ba–Pb bond lengths are 3.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to six Ba and four Ga atoms. Both Ga–Ga bond lengths are 2.76 Å. Pb is bonded to eleven Ba atoms to form distorted face-sharing PbBa11 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Cl7 by Materials Project

Ga3Cl7 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Ga3Cl7 clusters. there are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Ga–Cl bond length is 3.02 Å. In the second Ga+2.33+ site, Ga+2.33+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. In the third Ga+2.33+ site, Ga+2.33+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.35 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Ga+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Ga+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGa by Materials Project

MnGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to five Mn and seven Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.71–2.85 Å. There are a spread of Mn–Ga bond distances ranging from 2.60–2.87 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Mn and six Ga atoms. There are one shorter (2.59 Å) and two longer (2.81 Å) Mn–Mn bond lengths. There are a spread of Mn–Ga bond distances ranging from 2.59–2.81 Å. In the third Mn site, Mn is bonded to six equivalent Mn and six equivalent Ga atoms to form MnMn6Ga6 cuboctahedra that share faces with two equivalent GaMn12 cuboctahedra. All Mn–Ga bond lengths are 2.64 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.98 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to six Mn and two equivalent Ga atoms. In the third Ga site, Ga is bonded to twelve Mn atoms to form GaMn12 cuboctahedra that share faces with two equivalent MnMn6Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗