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DOE OSTI2020

Materials Data on ZrGa3 by Materials Project

ZrGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with four equivalent ZrGa12 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with sixteen equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with eight equivalent GaZr4Ga8 cuboctahedra. There are four shorter (2.77 Å) and eight longer (3.02 Å) Zr–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with twelve equivalent GaZr4Ga8 cuboctahedra, edges with eight equivalent ZrGa12 cuboctahedra, edges with eight equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with ten equivalent GaZr4Ga8 cuboctahedra. There are four shorter (2.77 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a square co-planar geometry to four equivalent Zr and eight equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(GaPt)2 by Materials Project

Ca3(PtGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four equivalent Pt and five Ga atoms. There are a spread of Ca–Pt bond distances ranging from 3.02–3.13 Å. There are a spread of Ca–Ga bond distances ranging from 3.11–3.51 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Ga atoms. All Ca–Pt bond lengths are 3.15 Å. There are two shorter (3.07 Å) and one longer (3.21 Å) Ca–Ga bond lengths. Pt is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–2.65 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Ca and four equivalent Pt atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(GaPd)2 by Materials Project

Ca3(PdGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four equivalent Pd and five Ga atoms. There are a spread of Ca–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Ca–Ga bond distances ranging from 3.13–3.48 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Pd and three equivalent Ga atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Ca–Pd bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.07–3.21 Å. Pd is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.59–2.64 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Ca and four equivalent Pd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ga3Ir2 by Materials Project

Ca3Ir2Ga3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to three equivalent Ir and seven Ga atoms. There are a spread of Ca–Ir bond distances ranging from 3.06–3.22 Å. There are a spread of Ca–Ga bond distances ranging from 3.13–3.46 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ir and five Ga atoms. There are two shorter (3.16 Å) and two longer (3.38 Å) Ca–Ir bond lengths. There are a spread of Ca–Ga bond distances ranging from 2.96–3.41 Å. Ir is bonded in a 4-coordinate geometry to five Ca and four Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.50–2.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ir atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGa4 by Materials Project

BaGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are eight shorter (3.52 Å) and eight longer (3.57 Å) Ba–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ba and five Ga atoms. There are one shorter (2.64 Å) and four longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(GaPt)2 by Materials Project

Ba(PtGa)2 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to eight Pt and nine Ga atoms. There are a spread of Ba–Pt bond distances ranging from 3.32–4.01 Å. There are a spread of Ba–Ga bond distances ranging from 3.44–3.89 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ba and four Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.47–2.56 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to four equivalent Ba and four Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.49–2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Ba and four Pt atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to five equivalent Ba and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ga3Rh2 by Materials Project

Ca3Rh2Ga3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to three equivalent Rh and seven Ga atoms. There are a spread of Ca–Rh bond distances ranging from 3.09–3.24 Å. There are a spread of Ca–Ga bond distances ranging from 3.15–3.44 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Rh and five Ga atoms. There are two shorter (3.22 Å) and two longer (3.38 Å) Ca–Rh bond lengths. There are a spread of Ca–Ga bond distances ranging from 2.98–3.38 Å. Rh is bonded in a 4-coordinate geometry to five Ca and four Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.49–2.55 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Rh atoms. In the second Ga site, Ga is bonded in a 3-coordinate geometry to six Ca and three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12CrGa11O24 by Materials Project

Li12CrGa11O24 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.02 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight GaO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.94 Å. There are eleven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.89 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) Ga–O bond length. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Ga–O bond length. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra, corners with three GaO4 tetrahedra, and corners with eight LiO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the thirteenth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Li1+, one Cr3+, and one Ga3+ atom to form corner-sharing OLi2CrGa tetrahedra. In the eighteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Li1+ and two Ga3+ atoms to form corner-sharing OLi2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm6GaCo2 by Materials Project

Tm6Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 4-coordinate geometry to two Co and two Ga atoms. There are one shorter (2.76 Å) and one longer (3.16 Å) Tm–Co bond lengths. There are one shorter (2.97 Å) and one longer (3.20 Å) Tm–Ga bond lengths. In the second Tm site, Tm is bonded in a 5-coordinate geometry to three Co and two Ga atoms. There are two shorter (2.87 Å) and one longer (3.10 Å) Tm–Co bond lengths. There are one shorter (3.11 Å) and one longer (3.57 Å) Tm–Ga bond lengths. In the third Tm site, Tm is bonded in a 4-coordinate geometry to three Co and one Ga atom. There are one shorter (2.69 Å) and two longer (2.81 Å) Tm–Co bond lengths. The Tm–Ga bond length is 3.31 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.23 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Tm and one Co atom. The Co–Co bond length is 2.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Tm atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Ga16Ru7 by Materials Project

Sc6Ru7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru and eight Ga atoms. All Sc–Ru bond lengths are 3.13 Å. There are four shorter (2.85 Å) and four longer (2.91 Å) Sc–Ga bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted corner and face-sharing RuSc4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.70 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Sc and four Ru atoms. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Sc and three equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Au by Materials Project

AuGa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Au–Ga bond lengths are 2.89 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.89 Å. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2GaAg3 by Materials Project

Eu2Ag3Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to nine Ag and three equivalent Ga atoms. There are a spread of Eu–Ag bond distances ranging from 3.21–3.52 Å. There are one shorter (3.32 Å) and two longer (3.53 Å) Eu–Ga bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to nine Ag and three equivalent Ga atoms. There are a spread of Eu–Ag bond distances ranging from 3.24–3.52 Å. There are one shorter (3.31 Å) and two longer (3.32 Å) Eu–Ga bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Eu, three Ag, and one Ga atom. There are two shorter (2.85 Å) and one longer (3.00 Å) Ag–Ag bond lengths. The Ag–Ga bond length is 2.72 Å. In the second Ag site, Ag is bonded in a 10-coordinate geometry to six Eu, two Ag, and two equivalent Ga atoms. The Ag–Ag bond length is 2.85 Å. Both Ag–Ga bond lengths are 2.72 Å. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Eu, three Ag, and one Ga atom. The Ag–Ga bond length is 2.80 Å. Ga is bonded in a 10-coordinate geometry to six Eu and four Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Pt by Materials Project

Ga3Pt is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to fourteen Ga atoms. There are eight shorter (2.80 Å) and six longer (3.24 Å) Pt–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent Pt and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.80 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to six equivalent Pt and eight equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti6Ga16Pt7 by Materials Project

Ti6Pt7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted square co-planar geometry to four equivalent Ga atoms. All Ti–Ga bond lengths are 2.71 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.54 Å) and four longer (2.70 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.60 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Pt atoms. In the second Ga site, Ga is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing GaPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Pb by Materials Project

Ga3Pb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ga and four equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing GaGa4Pb4 tetrahedra. All Ga–Ga bond lengths are 3.12 Å. All Ga–Pb bond lengths are 3.12 Å. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. Pb is bonded in a body-centered cubic geometry to eight equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCd4(GaS2)10 by Materials Project

Cd4Zn(GaS2)10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Cd–S bond lengths are 2.55 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Cd–S bond lengths are 2.55 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Zn–S bond lengths are 2.41 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are three shorter (2.32 Å) and one longer (2.33 Å) Ga–S bond lengths. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.32 Å) Ga–S bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Ga–S bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the sixth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with three equivalent CdS4 tetrahedra, and corners with four GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the seventh Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. All Ga–S bond lengths are 2.30 Å. In the eighth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four CdS4 tetrahedra and corners with four GaS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Ga–S bond lengths. In the ninth Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. The S–Ga bond length is 2.30 Å. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. The S–Ga bond length is 2.30 Å. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fourteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the fifteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the seventeenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the eighteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Zn3Ga by Materials Project

Ca2Zn3Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to nine Zn and three equivalent Ga atoms. There are a spread of Ca–Zn bond distances ranging from 3.14–3.35 Å. There are one shorter (3.26 Å) and two longer (3.33 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to nine Zn and three equivalent Ga atoms. There are a spread of Ca–Zn bond distances ranging from 3.12–3.32 Å. There are two shorter (3.15 Å) and one longer (3.20 Å) Ca–Ga bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, three Zn, and one Ga atom. There are two shorter (2.63 Å) and one longer (2.92 Å) Zn–Zn bond lengths. The Zn–Ga bond length is 2.66 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, two Zn, and two equivalent Ga atoms. The Zn–Zn bond length is 2.69 Å. Both Zn–Ga bond lengths are 2.63 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, three Zn, and one Ga atom. The Zn–Ga bond length is 2.86 Å. Ga is bonded in a 10-coordinate geometry to six Ca and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Ga16Rh7 by Materials Project

Sc6Rh7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Rh and eight Ga atoms. All Sc–Rh bond lengths are 3.16 Å. There are four shorter (2.89 Å) and four longer (3.01 Å) Sc–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Sc and eight Ga atoms to form a mixture of distorted corner and face-sharing RhSc4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.73 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Sc and four Rh atoms.

36 MATERIALS SCIENCE↗