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At least 757 records · Page 42
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DOE OSTI2020

Materials Data on Lu3Ga5 by Materials Project

Lu3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.81–3.24 Å. In the second Lu site, Lu is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.92–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Lu and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.86 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Lu and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.96 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Lu and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Lu and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4ZnGa3 by Materials Project

Y4ZnGa3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to one Zn and six Ga atoms. The Y–Zn bond length is 3.13 Å. There are four shorter (3.06 Å) and two longer (3.19 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 7-coordinate geometry to two equivalent Zn and five Ga atoms. Both Y–Zn bond lengths are 3.14 Å. There are four shorter (3.06 Å) and one longer (3.11 Å) Y–Ga bond lengths. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.06–3.19 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to four equivalent Zn and three Ga atoms. All Y–Zn bond lengths are 3.07 Å. There are one shorter (3.10 Å) and two longer (3.17 Å) Y–Ga bond lengths. Zn is bonded in a 9-coordinate geometry to seven Y and two equivalent Ga atoms. Both Zn–Ga bond lengths are 2.71 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Y and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Y and two equivalent Zn atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Y and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9Ga2Sn by Materials Project

V9Ga2Sn crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.32 Å) and one longer (2.57 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Sn bond lengths are 2.74 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Sn atoms. The V–V bond length is 2.32 Å. Both V–Ga bond lengths are 2.70 Å. Both V–Sn bond lengths are 2.75 Å. In the third V site, V is bonded in a 6-coordinate geometry to six V and four Ga atoms. There are one shorter (2.33 Å) and four longer (2.99 Å) V–V bond lengths. There are two shorter (2.69 Å) and two longer (2.73 Å) V–Ga bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to ten V and four Ga atoms. There are a spread of V–V bond distances ranging from 2.31–2.84 Å. There are two shorter (2.70 Å) and two longer (2.71 Å) V–Ga bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two Ga, and two equivalent Sn atoms. There are one shorter (2.33 Å) and one longer (2.53 Å) V–V bond lengths. There are one shorter (2.67 Å) and one longer (2.68 Å) V–Ga bond lengths. Both V–Sn bond lengths are 2.75 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to four V, three Ga, and one Sn atom. There are one shorter (2.35 Å) and one longer (2.53 Å) V–V bond lengths. There are one shorter (2.64 Å) and two longer (2.70 Å) V–Ga bond lengths. The V–Sn bond length is 2.76 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Sn atoms. There are one shorter (2.33 Å) and one longer (2.54 Å) V–V bond lengths. Both V–Ga bond lengths are 2.69 Å. Both V–Sn bond lengths are 2.76 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six GaV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent SnV12 cuboctahedra. In the second Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with six GaV12 cuboctahedra and faces with eight equivalent SnV12 cuboctahedra. In the third Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share edges with two equivalent SnV12 cuboctahedra, edges with four equivalent GaV12 cuboctahedra, and faces with eight equivalent GaV12 cuboctahedra. Sn is bonded to twelve V atoms to form SnV12 cuboctahedra that share an edgeedge with one GaV12 cuboctahedra, edges with five equivalent SnV12 cuboctahedra, and faces with eight GaV12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga5 by Materials Project

Er3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.83–3.27 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.96–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.88 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Er and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.03 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Er and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa2Ni3 by Materials Project

SmNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Sm–Ni bond distances ranging from 3.05–3.13 Å. There are three shorter (3.24 Å) and six longer (3.27 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.83–3.31 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.55 Å. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the fourth Ni site, Ni is bonded to four Sm, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiSm4Ga4Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Sm, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiSm4Ga4Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm and six Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and six Ni atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ga5 by Materials Project

Tb3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Tb–Ga bond distances ranging from 2.87–3.30 Å. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.00–3.33 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Tb and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.90 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Tb and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.08 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tb and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Tb and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The gallium isotopic composition of the Moon

Here, in this study, we present new Ga isotope data from a suite of 28 mare basalts and lunar highland rocks. The δ 71 Ga values of these samples range from -0.10 to +0.66‰ (where δ 71 Ga is the relative difference between the 71 Ga/ 69 Ga ratio of a sample and the Ga-IPGP standard), which is an order of magnitude more heterogeneous than δ 71 Ga values in terrestrial magmatic rocks. The cause of this isotopic heterogeneity must be established to estimate the bulk δ 71 Ga value of the Moon. In general, low-Ti basalts and ferroan anorthosite suite (FAS) rocks have δ 71 Ga values that are lower than high-Ti basalts and KREEP-rich rocks. The observation that rocks derived from later forming LMO cumulates have higher δ 71 Ga values suggests that Ga isotopes are fractionated by processes that operate within the chemically evolving LMO, rather than localized degassing or volatile redistribution. Correlations between indices of plagioclase removal from the LMO (e.g. Eu/Eu*) with Ga isotope ratios suggest that a Δ 71 Ga plagioclase-melt of -0.3‰, (where Δ 71 Ga plagioclase-melt is the isotopic fractionation associated with crystallization of plagioclase from a melt), could drive the observed isotopic fractionation in high-Ti mare basalts and KREEP-rich rocks. This would be consistent with the observation that FAS rocks have δ 71 Ga values that are lower than mare basalts. However, the addition of KREEP-like material into the mare basalt source regions would not contribute enough Ga to perturb the isotopic composition outside of analytical uncertainty. Thus, basalts derived from early formed LMO cumulates such as those from Apollo 15, would preserve light Ga isotopic compositions despite containing modest amounts of urKREEP. We estimate that the δ 71 Ga value of the LMO was ~0.14‰ prior to the onset of plagioclase crystallization and extraction. Whether this δ 71 Ga value is representative of the initial BSM cannot be ascertained from the current dataset. It remains plausible that the Moon accreted with a heavier Ga isotopic composition than the Earth. Alternatively, the Moon and Earth could have accreted with similar isotopic compositions (BSE = 0.00 ± 0.06‰, Kato et al., 2017) and volatile loss drove the LMO to higher δ 71 Ga values prior to formation of the lunar crust.

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

Materials Data on Ca3Ga5 by Materials Project

Ca3Ga5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.17–3.29 Å. In the second Ca site, Ca is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.13–3.42 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are two shorter (2.64 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. The Ga–Ga bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ga5Br2 by Materials Project

Ce4Ga5Br2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Ga and three Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.40 Å. There are two shorter (3.07 Å) and one longer (3.08 Å) Ce–Br bond lengths. In the second Ce site, Ce is bonded in a 2-coordinate geometry to eight Ga and two equivalent Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.35 Å. Both Ce–Br bond lengths are 3.11 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to ten Ga and one Br atom. There are a spread of Ce–Ga bond distances ranging from 3.14–3.52 Å. The Ce–Br bond length is 3.22 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. All Ga–Ga bond lengths are 2.51 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four Ce atoms. In the second Br site, Br is bonded to five Ce atoms to form edge-sharing BrCe5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Ir by Materials Project

IrGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.55–2.75 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.48–2.79 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Ir and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Ir atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to six Ir and one Ga atom. The Ga–Ga bond length is 2.54 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to five Ir and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UGa5Co by Materials Project

UCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.95 Å) and four longer (3.00 Å) U–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Co, and seven Ga atoms. All Ga–Ga bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGa3N3O by Materials Project

ZnGa3N3O is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with four ZnNO3 tetrahedra and corners with eight GaN3O tetrahedra. Both Zn–N bond lengths are 1.95 Å. There are one shorter (2.04 Å) and one longer (2.23 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with two ZnN2O2 tetrahedra and corners with ten GaN3O tetrahedra. The Zn–N bond length is 1.98 Å. There are a spread of Zn–O bond distances ranging from 2.02–2.11 Å. In the third Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share a cornercorner with one ZnN2O2 tetrahedra and corners with eleven GaN3O tetrahedra. There are one shorter (2.01 Å) and two longer (2.02 Å) Zn–N bond lengths. The Zn–O bond length is 2.15 Å. In the fourth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There is two shorter (1.96 Å) and one longer (1.98 Å) Zn–N bond length. The Zn–O bond length is 2.25 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with six ZnN2O2 tetrahedra and corners with six GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.90–1.99 Å. The Ga–O bond length is 1.97 Å. In the second Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with five ZnN2O2 tetrahedra and corners with seven GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.89–2.02 Å. The Ga–O bond length is 1.96 Å. In the third Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.97 Å. The Ga–O bond length is 1.96 Å. In the fourth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.97 Å. The Ga–O bond length is 1.96 Å. In the fifth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three ZnN3O tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.01 Å. In the sixth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN3O tetrahedra. There is one shorter (1.90 Å) and two longer (1.99 Å) Ga–N bond length. The Ga–O bond length is 2.04 Å. In the seventh Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.00 Å. In the eighth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one ZnN3O tetrahedra and corners with eleven GaN3O tetrahedra. There is one shorter (1.91 Å) and three longer (2.00 Å) Ga–N bond length. In the ninth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share a cornercorner with one ZnNO3 tetrahedra and corners with eleven GaN3O tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 2.03 Å. In the tenth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN3O tetrahedra. There is one shorter (1.90 Å) and two longer (1.99 Å) Ga–N bond length. The Ga–O bond length is 2.05 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There is one shorter (1.94 Å) and one longer (1.96 Å) Ga–N bond length. There is one shorter (1.93 Å) and one longer (1.94 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.01 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the second N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the third N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZnGa3 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZn2Ga2 tetrahedra. In the fifth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZn2Ga2 tetrahedra. In the seventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the eighth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share a cornercorner with one OZnGa3 tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the ninth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the tenth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with five OZn2Ga2 tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the eleventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZnGa3 tetrahedra. In the twelfth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZnGa3 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with two OZn2Ga2 tetrahedra and corners with ten NZnGa3 tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZn2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ga2Bi(B2O7)2 by Materials Project

Ca2Ga2Bi(B2O7)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.38 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to one B and two O atoms. The Ga–B bond length is 2.27 Å. There is one shorter (1.90 Å) and one longer (2.00 Å) Ga–O bond length. In the second Ga site, Ga is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.97–2.04 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ga–O bond distances ranging from 1.89–2.38 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to one Ga and three O atoms. There are a spread of B–O bond distances ranging from 1.40–1.52 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.33–1.44 Å. Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one B and one Bi atom. In the second O site, O is bonded in a distorted water-like geometry to one Ca, one Ga, and two B atoms. In the third O site, O is bonded in a 1-coordinate geometry to one B and two equivalent Bi atoms. In the fourth O site, O is bonded in a tetrahedral geometry to two Ca, one Ga, and one Bi atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Ga, one B, and one Bi atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ga and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to one Ca and one B atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Ga, and one B atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ga, one B, and one Bi atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one O atom. The O–O bond length is 1.52 Å. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one B atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Ca, one Ga, and one O atom. The O–O bond length is 1.55 Å. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent B atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ga and one O atom. The O–O bond length is 1.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga3Ni by Materials Project

Er2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (3.16 Å) and one longer (3.18 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.96–3.23 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (2.98 Å) and two longer (3.01 Å) Er–Ni bond lengths. There are a spread of Er–Ga bond distances ranging from 2.98–3.35 Å. Ni is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.67 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ni, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga5Cu3 by Materials Project

Ce2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.29 Å) and two longer (3.34 Å) Ce–Cu bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.22–3.34 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Ce and eight Ga atoms to form distorted CuCe4Ga8 cuboctahedra that share corners with four equivalent CuCe4Ga8 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.99 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Ga atoms to form GaCe4Ga4Cu4 cuboctahedra that share corners with four equivalent GaCe4Ga4Cu4 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ga9Pt2 by Materials Project

Ho3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share edges with two equivalent GaHo4Ga4Pt4 cuboctahedra and faces with two equivalent HoGa12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.22 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Ho–Pt bond lengths are 3.06 Å. There are a spread of Ho–Ga bond distances ranging from 3.08–3.39 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Ho and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.82 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho, four equivalent Pt, and four equivalent Ga atoms to form GaHo4Ga4Pt4 cuboctahedra that share edges with two equivalent HoGa12 cuboctahedra and faces with two equivalent GaHo4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Ho, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.51–2.69 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Ho, two equivalent Pt, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ga9Pt2 by Materials Project

Yb3Pt2Ga9 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 to twelve Ga atoms to form YbGa12 cuboctahedra that share edges with two equivalent GaYb4Ga4Pt4 cuboctahedra and faces with two equivalent YbGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.20 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Yb–Pt bond lengths are 3.06 Å. There are a spread of Yb–Ga bond distances ranging from 3.06–3.38 Å. Pt is bonded in a distorted q6 geometry to two equivalent Yb and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.65–2.78 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Yb, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.72 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.59 Å. In the third Ga site, Ga is bonded to four equivalent Yb, four equivalent Pt, and four equivalent Ga atoms to form distorted GaYb4Ga4Pt4 cuboctahedra that share edges with two equivalent YbGa12 cuboctahedra and faces with two equivalent GaYb4Ga4Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ga3Cu by Materials Project

Hf2CuGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are two shorter (3.02 Å) and one longer (3.08 Å) Hf–Cu bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.85–3.20 Å. In the second Hf site, Hf is bonded in a 10-coordinate geometry to three equivalent Cu and nine Ga atoms. There are two shorter (2.90 Å) and one longer (2.95 Å) Hf–Cu bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.87–3.28 Å. Cu is bonded in a 10-coordinate geometry to six Hf and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.40–2.61 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, one Cu, and three Ga atoms. There are two shorter (2.52 Å) and one longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Hf, one Cu, and three Ga atoms.

36 MATERIALS SCIENCE↗