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DOE OSTI2020

Materials Data on Er2(Ga3Ru)3 by Materials Project

Er2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.03–3.16 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.59 Å) and four longer (2.60 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ru, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Nd2(Ga3Co)3 by Materials Project

Nd2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.01–3.08 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are two shorter (2.56 Å) and six longer (2.57 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.54–2.58 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Nd, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.86 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, three Co, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ga12OF36 by Materials Project

(GaF3)24O2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional and consists of two water molecules and one GaF3 framework. In the GaF3 framework, there are four inequivalent Ga sites. In the first Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is five shorter (1.92 Å) and one longer (1.93 Å) Ga–F bond length. In the second Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. All Ga–F bond lengths are 1.92 Å. In the third Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. All Ga–F bond lengths are 1.92 Å. In the fourth Ga site, Ga is bonded to six F atoms to form corner-sharing GaF6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is five shorter (1.92 Å) and one longer (1.93 Å) Ga–F bond length. There are fourteen inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the fifth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the sixth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the seventh F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the eighth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the ninth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the tenth F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the eleventh F site, F is bonded in a bent 150 degrees geometry to two equivalent Ga atoms. In the twelfth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the fourteenth F site, F is bonded in a bent 150 degrees geometry to two Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ho2(Ga3Ru)3 by Materials Project

Ho2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 3.04–3.17 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.56–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.61 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ru, and six Ga atoms. All Ga–Ga bond lengths are 2.75 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ho, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.96 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ho, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on LaGa3Co10 by Materials Project

LaCo10Ga3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eighteen Co and six Ga atoms. There are a spread of La–Co bond distances ranging from 3.28–3.41 Å. There are two shorter (3.29 Å) and four longer (3.31 Å) La–Ga bond lengths. There are nine inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.71 Å. There are a spread of Co–Ga bond distances ranging from 2.53–2.59 Å. In the second Co site, Co is bonded to two equivalent La, seven Co, and three Ga atoms to form distorted CoLa2Ga3Co7 cuboctahedra that share corners with ten CoLa2Ga3Co7 cuboctahedra, edges with two equivalent CoLa2GaCo9 cuboctahedra, and faces with nine CoLa2Ga3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.66 Å. There are one shorter (2.52 Å) and two longer (2.61 Å) Co–Ga bond lengths. In the third Co site, Co is bonded to ten Co and two equivalent Ga atoms to form a mixture of face and corner-sharing CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.44 Å. Both Co–Ga bond lengths are 2.47 Å. In the fourth Co site, Co is bonded to eight Co and four Ga atoms to form CoGa4Co8 cuboctahedra that share corners with four CoLa2Ga2Co8 cuboctahedra and faces with eight CoLa2Ga3Co7 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.51 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.47 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.78 Å. There are one shorter (2.47 Å) and two longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded to two equivalent La, eight Co, and two Ga atoms to form a mixture of distorted face and corner-sharing CoLa2Ga2Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.50 Å. There are one shorter (2.46 Å) and one longer (2.47 Å) Co–Ga bond lengths. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, seven Co, and three Ga atoms. There are one shorter (2.43 Å) and one longer (2.71 Å) Co–Co bond lengths. There are one shorter (2.42 Å) and two longer (2.50 Å) Co–Ga bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two equivalent La, six Co, and four Ga atoms. The Co–Co bond length is 2.57 Å. There are a spread of Co–Ga bond distances ranging from 2.42–2.47 Å. In the ninth Co site, Co is bonded to two equivalent La, nine Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoLa2GaCo9 cuboctahedra. The Co–Ga bond length is 2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent La and nine Co atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La and ten Co atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent La and nine Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGa3Co10 by Materials Project

PrCo10Ga3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Co and six Ga atoms. There are a spread of Pr–Co bond distances ranging from 3.27–3.40 Å. There are a spread of Pr–Ga bond distances ranging from 3.27–3.30 Å. There are nine inequivalent Co sites. In the first Co site, Co is bonded to ten Co and two equivalent Ga atoms to form face-sharing CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.44 Å. Both Co–Ga bond lengths are 2.47 Å. In the second Co site, Co is bonded to eight Co and four Ga atoms to form a mixture of corner and face-sharing CoGa4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.49 Å. All Co–Ga bond lengths are 2.47 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.77 Å. There are one shorter (2.45 Å) and two longer (2.49 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded to two equivalent Pr, eight Co, and two Ga atoms to form distorted CoPr2Ga2Co8 cuboctahedra that share corners with five CoGa4Co8 cuboctahedra and faces with five CoGa2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.53 Å. There are one shorter (2.44 Å) and one longer (2.46 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.70 Å. There are one shorter (2.40 Å) and two longer (2.49 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, six Co, and four Ga atoms. There are one shorter (2.56 Å) and two longer (2.58 Å) Co–Co bond lengths. There are two shorter (2.41 Å) and two longer (2.47 Å) Co–Ga bond lengths. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.71 Å. There are a spread of Co–Ga bond distances ranging from 2.53–2.58 Å. In the eighth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, seven Co, and three Ga atoms. There are one shorter (2.50 Å) and one longer (2.66 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.52–2.61 Å. In the ninth Co site, Co is bonded to two equivalent Pr, nine Co, and one Ga atom to form a mixture of distorted corner and face-sharing CoPr2GaCo9 cuboctahedra. The Co–Ga bond length is 2.79 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Pr and nine Co atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Pr and ten Co atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Pr and nine Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2(Ga3Ru)3 by Materials Project

Ce2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.08–3.14 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are two shorter (2.61 Å) and six longer (2.63 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ru, and six Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.97 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Ru, and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(Ga3Ru)3 by Materials Project

Nd2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.10–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.67 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.61–2.66 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Ru, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Nd, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
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Materials Data on La2(Ga3Ru)3 by Materials Project

La2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of La–Ga bond distances ranging from 3.12–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.62–2.70 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.62–2.69 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, two equivalent Ru, and six Ga atoms. There are two shorter (2.73 Å) and four longer (2.81 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent La, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–3.00 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent La, three Ru, and five Ga atoms. There are one shorter (2.69 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Yb2(Ga3Co)3 by Materials Project

Yb2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Yb–Ga bond distances ranging from 2.95–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.52–2.54 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.55 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Yb, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.80 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, three Co, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.76 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.76 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Y2(Ga3Ir)3 by Materials Project

Y2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.02–3.17 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.58–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ir, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Y, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.96 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, three Ir, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(Ga3Co)3 by Materials Project

Dy2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.97–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.52–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Dy, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, three Co, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

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Materials Data on Tm2(Ga3Rh)3 by Materials Project

Tm2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.01–3.13 Å. There are two 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 2.57–2.65 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 2.56–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Tm, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tm, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Rh, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2(Ga3Ir)3 by Materials Project

Gd2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Gd–Ga bond distances ranging from 3.04–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.59–2.65 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, two equivalent Ir, and six Ga atoms. All Ga–Ga bond lengths are 2.77 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Gd, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.94 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, three Ir, and five Ga atoms. There are one shorter (2.78 Å) and two longer (2.85 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
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Materials Data on LiGa3P2O11F3 by Materials Project

LiGa3P2O11F3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.15 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O and two F atoms to form GaO4F2 octahedra that share corners with two GaO4F2 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Ga–O bond distances ranging from 1.90–2.02 Å. There is one shorter (1.95 Å) and one longer (1.97 Å) Ga–F bond length. In the second Ga site, Ga is bonded to four O and two F atoms to form GaO4F2 octahedra that share corners with three GaO4F2 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ga–O bond distances ranging from 1.92–2.01 Å. There is one shorter (1.97 Å) and one longer (2.00 Å) Ga–F bond length. In the third Ga site, Ga is bonded to four O and two F atoms to form GaO4F2 octahedra that share corners with three GaO4F2 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ga–O bond distances ranging from 1.95–2.06 Å. There is one shorter (1.92 Å) and one longer (1.95 Å) Ga–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four GaO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Li and two Ga atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Ga atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Li and one Ga atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one P atom. There are three inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two Ga atoms. In the second F site, F is bonded in a bent 150 degrees geometry to two Ga atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two Ga atoms.

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DOE OSTI2020

Materials Data on Ce2(Ga3Rh)3 by Materials Project

Ce2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.19 Å. There are two 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 2.58–2.67 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 2.57–2.66 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Rh, and six Ga atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.97 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ce, three Rh, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(Ga2Cu)4 by Materials Project

Yb(CuGa2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to eight equivalent Cu and twelve Ga atoms to form distorted YbGa12Cu8 cuboctahedra that share faces with eight equivalent GaYb2Ga8Cu2 cuboctahedra and faces with sixteen CuYb2Ga4Cu6 cuboctahedra. All Yb–Cu bond lengths are 3.46 Å. There are eight shorter (3.13 Å) and four longer (3.15 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Cu and twelve Ga atoms. There are four shorter (3.12 Å) and four longer (3.37 Å) Yb–Cu bond lengths. There are a spread of Yb–Ga bond distances ranging from 3.13–3.48 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two Yb, three Cu, and seven Ga atoms to form distorted CuYb2Ga7Cu3 cuboctahedra that share corners with four equivalent GaYb2Ga8Cu2 cuboctahedra, corners with eight CuYb2Ga4Cu6 cuboctahedra, edges with two equivalent GaYb2Ga8Cu2 cuboctahedra, edges with four CuYb2Ga4Cu6 cuboctahedra, a faceface with one YbGa12Cu8 cuboctahedra, a faceface with one GaYb2Ga8Cu2 cuboctahedra, and faces with seven CuYb2Ga7Cu3 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.62–2.74 Å. In the second Cu site, Cu is bonded to two equivalent Yb, six Cu, and four Ga atoms to form distorted CuYb2Ga4Cu6 cuboctahedra that share corners with four equivalent CuYb2Ga7Cu3 cuboctahedra, corners with four equivalent GaYb2Ga8Cu2 cuboctahedra, edges with five CuYb2Ga4Cu6 cuboctahedra, faces with two equivalent YbGa12Cu8 cuboctahedra, faces with four equivalent GaYb2Ga8Cu2 cuboctahedra, and faces with seven CuYb2Ga4Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.72 Å. There are two shorter (2.70 Å) and two longer (2.92 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to one Yb, three Cu, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.09 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two Yb, two equivalent Cu, and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.76 Å. In the third Ga site, Ga is bonded to two equivalent Yb, two equivalent Cu, and eight Ga atoms to form distorted GaYb2Ga8Cu2 cuboctahedra that share corners with two equivalent GaYb2Ga8Cu2 cuboctahedra, corners with twelve CuYb2Ga4Cu6 cuboctahedra, edges with four equivalent CuYb2Ga7Cu3 cuboctahedra, faces with two equivalent YbGa12Cu8 cuboctahedra, faces with four equivalent GaYb2Ga8Cu2 cuboctahedra, and faces with six CuYb2Ga7Cu3 cuboctahedra. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, six Cu, and seven Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(Ga3Rh)3 by Materials Project

Yb2Rh3Ga9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Yb–Ga bond distances ranging from 3.04–3.15 Å. There are two 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 2.56–2.62 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.61 Å) Rh–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, two equivalent Rh, and six Ga atoms. All Ga–Ga bond lengths are 2.76 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Yb, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.93 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Yb, three Rh, and five Ga atoms. There are one shorter (2.76 Å) and two longer (2.85 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗