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DOE OSTI2020

Materials Data on Ce2(Ga3Ir)3 by Materials Project

Ce2(IrGa3)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 3.05–3.21 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 2.58–2.69 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 2.57–2.67 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 Ir, 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 Ir, and three Ga atoms. There are one shorter (2.80 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Ir, and five Ga atoms. There are two shorter (2.82 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Ga3Rh)3 by Materials Project

Ho2(RhGa3)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 3.02–3.14 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 2.58–2.65 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 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ho, 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 Ho, 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 Ho, three Rh, and five Ga atoms. There are one shorter (2.80 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 Ho, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(Ga3Ir)3 by Materials Project

U2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of U–Ga bond distances ranging from 3.01–3.20 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 2.56–2.68 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 2.55–2.66 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent U, two equivalent Ir, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent U, three Ir, 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 U, three Ir, and five Ga atoms. There are two shorter (2.79 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent U, 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(Ga3Ir)3 by Materials Project

Dy2(IrGa3)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 3.01–3.15 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 2.57–2.65 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 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, 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 Dy, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Dy, three Ir, and five Ga atoms. There are one shorter (2.80 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 Dy, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(Ga3Ru)3 by Materials Project

Y2(RuGa3)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 3.05–3.20 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 2.57–2.64 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 2.60–2.63 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 Ru, and six Ga atoms. There are four shorter (2.73 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 Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, three Ru, and five Ga atoms. There are one shorter (2.71 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 Y, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2(Ga3Co)3 by Materials Project

Lu2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Lu–Ga bond distances ranging from 2.94–3.02 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 2.50–2.55 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 2.48–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.80 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, three Co, and five Ga atoms. There are one shorter (2.68 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.75 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(Ga3Ir)3 by Materials Project

Tb2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.01–3.17 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 Tb, 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 Tb, 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 Tb, 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 Tb, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(Ga3Co)3 by Materials Project

Tb2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 2.97–3.04 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 2.49–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, 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 Tb, three Co, and five Ga atoms. There are one shorter (2.66 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 Tb, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.73 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbGaCu by Materials Project

NbCuGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are a spread of Nb–Nb bond distances ranging from 2.88–3.11 Å. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (2.94 Å) and one longer (3.09 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the third Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (3.09 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the fourth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the fifth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, five Cu, and seven Ga atoms. There are one shorter (2.94 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are a spread of Nb–Cu bond distances ranging from 2.87–2.99 Å. There are a spread of Nb–Ga bond distances ranging from 2.88–2.93 Å. In the sixth Nb site, Nb is bonded in a 12-coordinate geometry to four Nb, seven Cu, and five Ga atoms. There are one shorter (2.88 Å) and two longer (3.11 Å) Nb–Nb bond lengths. There are four shorter (2.91 Å) and three longer (2.97 Å) Nb–Cu bond lengths. There are three shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Nb, two equivalent Cu, and four Ga atoms to form CuNb6Ga4Cu2 cuboctahedra that share corners with four equivalent CuNb6Ga2Cu4 cuboctahedra, corners with eight GaNb6Cu6 cuboctahedra, edges with six equivalent CuNb6Ga4Cu2 cuboctahedra, faces with eight CuNb6Ga4Cu2 cuboctahedra, and faces with twelve GaNb6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.47 Å. There are one shorter (2.48 Å) and three longer (2.49 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to six Nb, four Cu, and two equivalent Ga atoms to form CuNb6Ga2Cu4 cuboctahedra that share corners with eight CuNb6Ga4Cu2 cuboctahedra, corners with ten GaNb6Ga4Cu2 cuboctahedra, edges with two equivalent CuNb6Ga2Cu4 cuboctahedra, edges with four equivalent GaNb6Ga4Cu2 cuboctahedra, faces with eight GaNb6Cu6 cuboctahedra, and faces with ten CuNb6Ga4Cu2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.58 Å) Cu–Cu bond lengths. There are one shorter (2.46 Å) and one longer (2.59 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Nb and six Cu atoms to form GaNb6Cu6 cuboctahedra that share corners with four equivalent CuNb6Ga4Cu2 cuboctahedra, corners with fourteen GaNb6Cu6 cuboctahedra, edges with six GaNb6Cu6 cuboctahedra, faces with four equivalent GaNb6Ga4Cu2 cuboctahedra, and faces with fourteen CuNb6Ga4Cu2 cuboctahedra. In the second Ga site, Ga is bonded to six Nb, two equivalent Cu, and four Ga atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with eight GaNb6Cu6 cuboctahedra, corners with ten CuNb6Ga4Cu2 cuboctahedra, edges with two equivalent GaNb6Ga4Cu2 cuboctahedra, edges with four equivalent CuNb6Ga2Cu4 cuboctahedra, faces with eight CuNb6Ga4Cu2 cuboctahedra, and faces with ten GaNb6Cu6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.46–2.59 Å. In the third Ga site, Ga is bonded to six Nb, two equivalent Cu, and four equivalent Ga atoms to form GaNb6Ga4Cu2 cuboctahedra that share corners with six GaNb6Cu6 cuboctahedra, corners with twelve CuNb6Ga4Cu2 cuboctahedra, edges with six GaNb6Cu6 cuboctahedra, faces with eight equivalent GaNb6Ga4Cu2 cuboctahedra, and faces with ten CuNb6Ga4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Te9Pd32 by Materials Project

Pd32Ga3Te9 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are sixteen inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Pd, one Ga, and two equivalent Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.84–3.35 Å. The Pd–Ga bond length is 2.63 Å. There are one shorter (2.71 Å) and one longer (2.76 Å) Pd–Te bond lengths. In the second Pd site, Pd is bonded in a 3-coordinate geometry to two Pd and three Te atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) Pd–Pd bond lengths. There are a spread of Pd–Te bond distances ranging from 2.72–2.80 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.21 Å. There are a spread of Pd–Te bond distances ranging from 2.73–3.33 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and four Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.87–3.21 Å. There are a spread of Pd–Te bond distances ranging from 2.69–3.30 Å. In the fifth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd, one Ga, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.15 Å. The Pd–Ga bond length is 2.62 Å. All Pd–Te bond lengths are 2.80 Å. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Pd, one Ga, and three equivalent Te atoms. The Pd–Ga bond length is 2.62 Å. All Pd–Te bond lengths are 2.82 Å. In the seventh Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, one Ga, and three equivalent Te atoms. All Pd–Pd bond lengths are 3.07 Å. The Pd–Ga bond length is 2.66 Å. All Pd–Te bond lengths are 2.80 Å. In the eighth Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Pd, one Ga, and three equivalent Te atoms. The Pd–Ga bond length is 2.66 Å. All Pd–Te bond lengths are 2.79 Å. In the ninth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. There are one shorter (2.76 Å) and three longer (2.89 Å) Pd–Pd bond lengths. There are one shorter (2.59 Å) and three longer (2.85 Å) Pd–Te bond lengths. In the tenth Pd site, Pd is bonded in a 1-coordinate geometry to seven Pd, one Ga, and three equivalent Te atoms. There are three shorter (2.83 Å) and one longer (2.85 Å) Pd–Pd bond lengths. The Pd–Ga bond length is 2.54 Å. All Pd–Te bond lengths are 2.84 Å. In the eleventh Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. All Pd–Pd bond lengths are 2.90 Å. There are one shorter (2.64 Å) and three longer (2.80 Å) Pd–Te bond lengths. In the twelfth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Te atoms. All Pd–Pd bond lengths are 2.89 Å. There are one shorter (2.64 Å) and three longer (2.82 Å) Pd–Te bond lengths. In the thirteenth Pd site, Pd is bonded in a 1-coordinate geometry to five Pd, one Ga, and three Te atoms. The Pd–Ga bond length is 2.54 Å. There are a spread of Pd–Te bond distances ranging from 2.73–2.91 Å. In the fourteenth Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd, two Ga, and two Te atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–3.15 Å. There are one shorter (2.56 Å) and one longer (2.68 Å) Pd–Ga bond lengths. There are one shorter (2.85 Å) and one longer (2.88 Å) Pd–Te bond lengths. In the fifteenth Pd site, Pd is bonded in a 1-coordinate geometry to two Pd, one Ga, and three Te atoms. The Pd–Ga bond length is 2.56 Å. There are a spread of Pd–Te bond distances ranging from 2.70–2.94 Å. In the sixteenth Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd, two Ga, and two Te atoms. There are one shorter (2.58 Å) and one longer (2.79 Å) Pd–Ga bond lengths. There are one shorter (2.69 Å) and one longer (2.88 Å) Pd–Te bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight Pd atoms. In the third Ga site, Ga is bonded in a body-centered cubic geometry to eight Pd atoms. There are five inequivalent Te sites. In the first Te site, Te is bonded in a distorted q6 geometry to ten Pd atoms. In the second Te site, Te is bonded in a distorted q6 geometry to ten Pd atoms. In the third Te site, Te is bonded in a 10-coordinate geometry to eleven Pd atoms. In the fourth Te site, Te is bonded in a 12-coordinate geometry to eleven Pd atoms. In the fifth Te site, Te is bonded in a 10-coordinate geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ga3Ru)3 by Materials Project

Tm2(RuGa3)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 3.03–3.17 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 2.55–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. All Ru–Ga bond lengths are 2.60 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, 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 Tm, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.96 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Ru, and five Ga atoms. There are one shorter (2.73 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 Tm, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(Ga3Rh)3 by Materials Project

Tb2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.03–3.14 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 2.58–2.64 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 2.57–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, 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 Tb, 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 Tb, three Rh, and five Ga atoms. There are one shorter (2.77 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 Tb, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(Ga3Rh)3 by Materials Project

Er2(RhGa3)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 3.01–3.14 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 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Er, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Rh, and five Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga16Rh3 by Materials Project

Rh3Ga16 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Rh3Ga16 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.44–2.72 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.78 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a linear geometry to two Rh and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–2.88 Å. In the second Ga site, Ga is bonded in a distorted single-bond geometry to one Rh atom. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.71–2.86 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and three equivalent Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.90 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh and seven Ga atoms. The Ga–Ga bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(Ga3Rh)3 by Materials Project

Dy2(RhGa3)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 3.02–3.13 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 2.57–2.64 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 Dy, 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 Dy, 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 Dy, three Rh, and five Ga atoms. There are one shorter (2.78 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 Dy, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ga3Co)3 by Materials Project

Tm2(CoGa3)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 2.96–3.03 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 2.51–2.55 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 2.49–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, three Co, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, 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 Tm, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

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↗