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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti6Ga16Ni7 by Materials Project

Ti6Ni7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 4-coordinate geometry to four equivalent Ni and eight Ga atoms. All Ti–Ni bond lengths are 3.05 Å. There are four shorter (2.65 Å) and four longer (3.03 Å) Ti–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ti and eight Ga atoms to form a mixture of distorted face and corner-sharing NiTi4Ga8 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.60 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.49 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti, three equivalent Ni, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.70 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Ti, four Ni, and six Ga atoms. All Ga–Ga bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga3(Fe7C)2 by Materials Project

Dy2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Dy–Fe bond distances ranging from 3.03–3.31 Å. There are two shorter (3.31 Å) and one longer (3.39 Å) Dy–Ga bond lengths. Both Dy–C bond lengths are 2.51 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Dy, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.76 Å. There are one shorter (2.64 Å) and two longer (2.65 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Dy, seven Fe, and two equivalent Ga atoms to form FeDy3Ga2Fe7 cuboctahedra that share corners with four equivalent FeDy3Ga2Fe7 cuboctahedra, corners with five GaDy2Fe10 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, an edgeedge with one FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, a faceface with one FeDy3Ga2Fe7 cuboctahedra, faces with three GaDy2Fe10 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.50–2.61 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.58 Å. Both Fe–Ga bond lengths are 2.49 Å. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–Ga bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. Both Fe–Ga bond lengths are 2.44 Å. The Fe–C bond length is 1.84 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form distorted GaDy2Fe10 cuboctahedra that share corners with four equivalent GaDy2Fe10 cuboctahedra, corners with six equivalent FeDy3Ga2Fe7 cuboctahedra, edges with two equivalent FeDy3Ga2Fe7 cuboctahedra, faces with two equivalent FeDy3Ga2Fe7 cuboctahedra, faces with four equivalent GaDy2Fe10 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form distorted GaDy2Fe10 cuboctahedra that share corners with two equivalent FeDy3Ga2Fe7 cuboctahedra, corners with four GaDy2Fe10 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy3Ga2Fe7 cuboctahedra, faces with two equivalent FeDy3Ga2Fe7 cuboctahedra, faces with four GaDy2Fe10 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with two equivalent GaDy2Fe10 cuboctahedra, corners with four equivalent FeDy3Ga2Fe7 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, faces with two equivalent FeDy3Ga2Fe7 cuboctahedra, and faces with four GaDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ga8Ir3 by Materials Project

Yb3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ir and twelve Ga atoms. All Yb–Ir bond lengths are 3.44 Å. There are four shorter (3.20 Å) and eight longer (3.28 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (3.05 Å) and two longer (3.07 Å) Yb–Ir bond lengths. There are four shorter (3.02 Å) and four longer (3.19 Å) Yb–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.56 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Yb and six Ga atoms. There are two shorter (2.54 Å) and four longer (2.62 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Yb, three Ir, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Ir, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga3(Fe7C)2 by Materials Project

Er2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Er–Fe bond distances ranging from 3.05–3.30 Å. There are two shorter (3.31 Å) and one longer (3.37 Å) Er–Ga bond lengths. Both Er–C bond lengths are 2.49 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Er, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.75 Å. There are two shorter (2.65 Å) and one longer (2.66 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Er, seven Fe, and two equivalent Ga atoms to form FeEr3Ga2Fe7 cuboctahedra that share corners with four equivalent FeEr3Ga2Fe7 cuboctahedra, corners with five GaEr2Fe10 cuboctahedra, corners with four equivalent CEr2Fe4 octahedra, an edgeedge with one FeEr3Ga2Fe7 cuboctahedra, edges with three GaEr2Fe10 cuboctahedra, a faceface with one FeEr3Ga2Fe7 cuboctahedra, faces with three GaEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.50–2.61 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.58 Å. There are one shorter (2.48 Å) and one longer (2.50 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Er, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–Ga bond lengths are 2.46 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. Both Fe–Ga bond lengths are 2.44 Å. The Fe–C bond length is 1.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Er and ten Fe atoms to form distorted GaEr2Fe10 cuboctahedra that share corners with four equivalent GaEr2Fe10 cuboctahedra, corners with six equivalent FeEr3Ga2Fe7 cuboctahedra, edges with two equivalent FeEr3Ga2Fe7 cuboctahedra, faces with two equivalent FeEr3Ga2Fe7 cuboctahedra, faces with four equivalent GaEr2Fe10 cuboctahedra, and faces with four equivalent CEr2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Er and ten Fe atoms to form distorted GaEr2Fe10 cuboctahedra that share corners with two equivalent FeEr3Ga2Fe7 cuboctahedra, corners with four GaEr2Fe10 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, edges with two equivalent FeEr3Ga2Fe7 cuboctahedra, faces with two equivalent FeEr3Ga2Fe7 cuboctahedra, faces with four GaEr2Fe10 cuboctahedra, and faces with two equivalent CEr2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Er and four Fe atoms to form CEr2Fe4 octahedra that share corners with two equivalent GaEr2Fe10 cuboctahedra, corners with four equivalent FeEr3Ga2Fe7 cuboctahedra, corners with two equivalent CEr2Fe4 octahedra, faces with two equivalent FeEr3Ga2Fe7 cuboctahedra, and faces with four GaEr2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga3(Fe7C)2 by Materials Project

Y2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Y–Fe bond distances ranging from 3.10–3.36 Å. There are two shorter (3.36 Å) and one longer (3.43 Å) Y–Ga bond lengths. Both Y–C bond lengths are 2.54 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Y, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. There are two shorter (2.69 Å) and one longer (2.70 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to three equivalent Y, seven Fe, and two equivalent Ga atoms to form FeY3Ga2Fe7 cuboctahedra that share corners with four equivalent FeY3Ga2Fe7 cuboctahedra, corners with five GaY2Fe10 cuboctahedra, corners with four equivalent CY2Fe4 octahedra, an edgeedge with one FeY3Ga2Fe7 cuboctahedra, edges with three GaY2Fe10 cuboctahedra, a faceface with one FeY3Ga2Fe7 cuboctahedra, faces with three GaY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.55–2.66 Å. Both Fe–Ga bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.62 Å. Both Fe–Ga bond lengths are 2.53 Å. The Fe–C bond length is 1.94 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.54 Å. Both Fe–Ga bond lengths are 2.49 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. Both Fe–Ga bond lengths are 2.48 Å. The Fe–C bond length is 1.88 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Y and ten Fe atoms to form distorted GaY2Fe10 cuboctahedra that share corners with four equivalent GaY2Fe10 cuboctahedra, corners with six equivalent FeY3Ga2Fe7 cuboctahedra, edges with two equivalent FeY3Ga2Fe7 cuboctahedra, faces with two equivalent FeY3Ga2Fe7 cuboctahedra, faces with four equivalent GaY2Fe10 cuboctahedra, and faces with four equivalent CY2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Y and ten Fe atoms to form distorted GaY2Fe10 cuboctahedra that share corners with two equivalent FeY3Ga2Fe7 cuboctahedra, corners with four GaY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with two equivalent FeY3Ga2Fe7 cuboctahedra, faces with two equivalent FeY3Ga2Fe7 cuboctahedra, faces with four GaY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with two equivalent GaY2Fe10 cuboctahedra, corners with four equivalent FeY3Ga2Fe7 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, faces with two equivalent FeY3Ga2Fe7 cuboctahedra, and faces with four GaY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Gallium isotopic constraints for the origin of the Earth-Moon system

Comparatively heavy isotopic compositions of moderately volatile elements (MVE) in lunar rocks have been advocated to reflect the loss of light isotopes during devolatilization processes from the Moon. In this study we present new gallium (Ga) isotope data for lunar highland rocks, with a focus on the Ferroan Anorthosite Suite (FAS). These are commonly thought to be direct crystallization products from the late lunar magma ocean (LMO) and should contain the majority of the Ga inventory of the Moon. As such, FAS rocks are crucial for identifying the processes that drove Ga isotope fractionation as well as for inferring the Ga isotopic composition of the bulk Moon. Our data reveal that FAS samples have a range in δ 71 Ga from -0.27 to 0.22‰ and are generally isotopically light in Ga compared to other lunar lithologies, but straddle values typical of terrestrial rocks. Although Ga is defined as an MVE, these Ga isotope variations do not correspond with concentrations of more volatile elements, indicating that Ga isotope variations in the FAS are not primarily controlled by devolatilization processes. Instead, the Ga isotopic compositions of bulk FAS rocks broadly correlate with the composition of plagioclase, with the calcium content of plagioclase decreasing as Ga becomes isotopically heavier. This suggests that fractionation of Ga isotopes in FAS rocks was caused by the preferential incorporation of isotopically light Ga into plagioclase during the later solidification stages of the LMO. The progressive crystallization and extraction of plagioclase forces the residual melt towards increasingly heavier Ga isotope ratios, corroborating similar conclusions derived from correlations between δ 71 and Eu* in the mare basalt suite. Using Ga isotope partitioning calculations, we demonstrate that an isotope fractionation coefficient between plagioclase and coexisting melt of -0.3 to -0.4‰ could explain the observed range of δ 71 values in FAS, mare basalt suite rocks, and KREEP. These calculations allow for a first order estimate of the Ga isotopic composition of the bulk silicate Moon prior to plagioclase fractionation and suggest it was close to the composition of the bulk silicate Earth. This would imply that the Moon did not lose a substantial fraction of its Ga inventory during accretion, consistent with new constraints from Rb-Sr isotope systematics that indicate the Moon's volatile deficit was primarily inherited from Theia. In conjunction with the overlap in non-mass-dependent isotope ratios, these collective observations could be reconciled if Theia and the proto-Earth formed in similar regions of the inner Solar System that were already volatile-depleted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on YbGa4Ni by Materials Project

YbNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Yb–Ni bond lengths are 3.09 Å. There are a spread of Yb–Ga bond distances ranging from 2.94–3.40 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Yb and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.36–2.51 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Yb and six Ga atoms. All Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Yb, one Ni, and four equivalent Ga atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Yb, three equivalent Ni, and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Ga3 by Materials Project

Ga3Ti2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to three equivalent Ti and nine Ga atoms. There are two shorter (2.93 Å) and one longer (2.94 Å) Ti–Ti bond lengths. There are a spread of Ti–Ga bond distances ranging from 2.66–2.88 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Ti and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.90 Å. In the second Ga site, Ga is bonded to six equivalent Ti and six Ga atoms to form distorted GaTi6Ga6 cuboctahedra that share corners with twelve GaTi8Ga4 cuboctahedra, edges with eight GaTi6Ga6 cuboctahedra, and faces with ten GaTi8Ga4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.65–2.97 Å. In the third Ga site, Ga is bonded to eight equivalent Ti and four equivalent Ga atoms to form GaTi8Ga4 cuboctahedra that share corners with twelve equivalent GaTi6Ga6 cuboctahedra, edges with eight equivalent GaTi6Ga6 cuboctahedra, and faces with ten GaTi8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuGa4 by Materials Project

PuGa4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pu is bonded in a 11-coordinate geometry to thirteen Ga atoms. There are a spread of Pu–Ga bond distances ranging from 2.97–3.13 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Pu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.91 Å. In the second Ga site, Ga is bonded to four equivalent Pu and eight Ga atoms to form a mixture of distorted edge, face, and corner-sharing GaPu4Ga8 cuboctahedra. There are four shorter (3.02 Å) and two longer (3.06 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Pu and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2O3 by Materials Project

Ga2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with five GaO6 octahedra and an edgeedge with one GaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Ga–O bond distances ranging from 1.77–2.13 Å. In the second Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.81–2.43 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.42 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Ga–O bond distances ranging from 1.82–2.03 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, a cornercorner with one GaO4 trigonal pyramid, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.19 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, a cornercorner with one GaO4 trigonal pyramid, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.13 Å. In the seventh Ga3+ site, Ga3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.75–1.93 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 trigonal pyramids that share corners with four GaO6 octahedra, corners with two equivalent GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Ga–O bond distances ranging from 1.83–2.09 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with seven GaO4 tetrahedra and an edgeedge with one GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.32 Å. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.24 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO6 octahedra and corners with two equivalent GaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ga–O bond distances ranging from 1.79–1.98 Å. In the twelfth Ga3+ site, Ga3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.72–1.94 Å. In the thirteenth Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.84–2.46 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ga–O bond distances ranging from 1.86–1.95 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the second O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Ga3+ atoms to form distorted corner-sharing OGa4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to four Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.92 Å. In the second Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. All Ga–O bond lengths are 1.91 Å. In the third Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There is two shorter (1.92 Å) and one longer (1.93 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. All Ga–O bond lengths are 1.92 Å. In the fifth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.83 Å. There is two shorter (1.90 Å) and one longer (1.91 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.93 Å) Ga–O bond length. In the seventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.92 Å. In the eighth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.94 Å. In the ninth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.85 Å. There is one shorter (1.93 Å) and one longer (1.97 Å) Ga–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpGa4 by Materials Project

NpGa4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Np is bonded in a 9-coordinate geometry to thirteen Ga atoms. There are a spread of Np–Ga bond distances ranging from 3.03–3.14 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to three equivalent Np and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–3.05 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Np and eight Ga atoms. There are four shorter (3.06 Å) and two longer (3.14 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Np and ten Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Ga3 by Materials Project

Sc5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.84–2.97 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.84–3.39 Å. In the third Sc site, Sc is bonded in a 4-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.84–3.52 Å. In the fourth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.83–2.95 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to nine Sc and one Ga atom. The Ga–Ga bond length is 2.90 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5Ga3 by Materials Project

Eu5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six Ga atoms. There are two shorter (3.17 Å) and four longer (3.39 Å) Eu–Ga bond lengths. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.27–3.56 Å. In the third Eu site, Eu is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.20–3.36 Å. In the fourth Eu site, Eu is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.24–3.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Eu and one Ga atom. The Ga–Ga bond length is 2.76 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa3 by Materials Project

MgGa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.91–3.06 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca20(CdGa3)3 by Materials Project

Ca20(CdGa3)3 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to one Cd and four Ga atoms to form distorted CaCdGa4 trigonal bipyramids that share corners with twelve CaCdGa4 trigonal bipyramids, edges with seven CaCdGa4 trigonal bipyramids, and a faceface with one CaCd2Ga3 trigonal bipyramid. The Ca–Cd bond length is 3.45 Å. There are a spread of Ca–Ga bond distances ranging from 3.15–3.31 Å. In the second Ca site, Ca is bonded to two Cd and three equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing CaCd2Ga3 trigonal bipyramids. Both Ca–Cd bond lengths are 3.41 Å. There are a spread of Ca–Ga bond distances ranging from 3.14–3.23 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to two Cd and four equivalent Ga atoms. There are one shorter (3.63 Å) and one longer (3.74 Å) Ca–Cd bond lengths. All Ca–Ga bond lengths are 3.25 Å. In the fourth Ca site, Ca is bonded in a 4-coordinate geometry to one Cd and five Ga atoms. The Ca–Cd bond length is 3.73 Å. There are four shorter (3.27 Å) and one longer (3.64 Å) Ca–Ga bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Cd site, Cd is bonded in a distorted q6 geometry to ten Ca atoms. In the third Cd site, Cd is bonded in a 10-coordinate geometry to ten Ca atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.61 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Ga3 by Materials Project

Tm5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.96–3.14 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.00–3.18 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.00–3.22 Å. In the fourth Tm site, Tm is bonded in a 4-coordinate geometry to four Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.01–3.10 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Tm and one Ga atom. The Ga–Ga bond length is 2.91 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa3 by Materials Project

MgGa3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve Ga atoms to form MgGa12 cuboctahedra that share corners with six equivalent MgGa12 cuboctahedra, corners with twelve GaMg4Ga8 cuboctahedra, edges with eighteen GaMg4Ga8 cuboctahedra, faces with eight equivalent MgGa12 cuboctahedra, and faces with twelve GaMg4Ga8 cuboctahedra. There are six shorter (2.95 Å) and six longer (3.06 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.89–3.03 Å. In the second Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.89–3.03 Å. In the third Ga site, Ga is bonded to four equivalent Mg and eight Ga atoms to form distorted GaMg4Ga8 cuboctahedra that share corners with four equivalent MgGa12 cuboctahedra, corners with fourteen GaMg4Ga8 cuboctahedra, edges with six equivalent MgGa12 cuboctahedra, edges with twelve GaMg4Ga8 cuboctahedra, faces with four equivalent MgGa12 cuboctahedra, and faces with sixteen GaMg4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗