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Materials Data on Ga2Te2Cl7 by Materials Project

Ga2TeCl7Te crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four tellurium molecules and two Ga2TeCl7 ribbons oriented in the (2, 0, 1) direction. In each Ga2TeCl7 ribbon, there are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.34 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. Te1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. Both Te–Cl bond lengths are 3.31 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ and one Te1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ and one Te1+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two Ga+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Te2Br7 by Materials Project

Ga2Te2Br7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Ga2Te2Br7 clusters. there are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded to four Br1- atoms to form corner-sharing GaBr4 tetrahedra. There are a spread of Ga–Br bond distances ranging from 2.32–2.49 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four Br1- atoms to form corner-sharing GaBr4 tetrahedra. There are a spread of Ga–Br bond distances ranging from 2.31–2.51 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted single-bond geometry to one Br1- atom. The Te–Br bond length is 3.39 Å. In the second Te1+ site, Te1+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.36 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Ga+2.50+ and one Te1+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two Ga+2.50+ atoms. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Ga+2.50+ and one Te1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa6Zn4(GaO3)7 by Materials Project

KBa6Zn4(GaO3)7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.87–2.97 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.97 Å. There are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.64–2.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.87 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. There are a spread of Ba–O bond distances ranging from 2.64–2.82 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.86 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.85 Å. In the eighth Ba2+ site, Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with two BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with eight GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ba–O bond distances ranging from 2.65–2.79 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.83 Å. In the tenth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with two ZnO4 tetrahedra, corners with seven GaO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–76°. There are a spread of Ba–O bond distances ranging from 2.62–2.83 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.57–2.83 Å. In the twelfth Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 octahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, corners with six GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–74°. There are a spread of Ba–O bond distances ranging from 2.69–2.79 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–84°. There are a spread of Zn–O bond distances ranging from 1.96–2.09 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.97–2.10 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with five GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–81°. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with five GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.96–2.06 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Zn–O bond distances ranging from 1.97–2.09 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GaO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two BaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with five GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are fourteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–44°. There is three shorter (1.86 Å) and one longer (1.95 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 six BaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–70°. There are a spread of Ga–O bond distances ranging from 1.86–1.93 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.94 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–81°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two GaO4 tetrahedra, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–82°. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three BaO6 octahedra, corners with two GaO4 tetrahedra, and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–79°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one BaO6 octahedra, corners with two GaO4 tetrahedra, corners with three ZnO4 tetrahedra, and an edgeedge with one BaO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six BaO6 octahedra and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Ga3+ atom to form distorted OBa2ZnGa tetrahedra that share corners with five OBa3Ga tetrahedra and a cornercorner with one OKBa3Ga trigonal bipyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+, two Ba2+, and two Zn2+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+, one Zn2+, and one Ga3+ atom to form distorted OBa2ZnGa tetrahedra that share corners with six OBa3Ga tetrahedra and a cornercorner with one OKBa3Ga trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Zn2+, and one Ga3+ atom. In the seventh O2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Ga5Cl4 by Materials Project

La10Cl4Ga5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to three equivalent Ga and five Cl atoms. There are one shorter (3.10 Å) and two longer (3.17 Å) La–Ga bond lengths. There are a spread of La–Cl bond distances ranging from 3.02–3.39 Å. In the second La site, La is bonded to five Ga atoms to form a mixture of distorted edge and corner-sharing LaGa5 trigonal bipyramids. There are a spread of La–Ga bond distances ranging from 3.28–3.38 Å. In the third La site, La is bonded in a 6-coordinate geometry to five Ga and one Cl atom. There are one shorter (3.19 Å) and four longer (3.28 Å) La–Ga bond lengths. The La–Cl bond length is 3.11 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Ga atom. The Ga–Ga bond length is 2.76 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to five La atoms to form ClLa5 square pyramids that share corners with four equivalent ClLa6 pentagonal pyramids, corners with four equivalent ClLa5 square pyramids, and edges with four equivalent ClLa6 pentagonal pyramids. In the second Cl site, Cl is bonded to six equivalent La atoms to form distorted ClLa6 pentagonal pyramids that share corners with four equivalent ClLa5 square pyramids, edges with four equivalent ClLa6 pentagonal pyramids, edges with four equivalent ClLa5 square pyramids, and a faceface with one ClLa6 pentagonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Ga5Br4 by Materials Project

La10Br4Ga5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to five Ga atoms to form a mixture of distorted edge and corner-sharing LaGa5 trigonal bipyramids. There are a spread of La–Ga bond distances ranging from 3.28–3.41 Å. In the second La site, La is bonded in a 8-coordinate geometry to three equivalent Ga and five Br atoms. There are one shorter (3.13 Å) and two longer (3.17 Å) La–Ga bond lengths. There are a spread of La–Br bond distances ranging from 3.10–3.52 Å. In the third La site, La is bonded in a 6-coordinate geometry to five Ga and one Br atom. There are one shorter (3.13 Å) and four longer (3.31 Å) La–Ga bond lengths. The La–Br bond length is 3.19 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Ga atom. The Ga–Ga bond length is 2.84 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded to five La atoms to form corner-sharing BrLa5 square pyramids. In the second Br site, Br is bonded in a 6-coordinate geometry to six equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa2Ni by Materials Project

SmNiGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ga atoms. All Sm–Ni bond lengths are 3.17 Å. There are a spread of Sm–Ga bond distances ranging from 3.15–3.29 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Sm, one Ni, and five Ga atoms. The Ni–Ni bond length is 2.56 Å. There are a spread of Ni–Ga bond distances ranging from 2.37–2.44 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent Sm, one Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.51 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and four equivalent Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGa2Ni by Materials Project

LaNiGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Ni and ten Ga atoms. All La–Ni bond lengths are 3.26 Å. There are a spread of La–Ga bond distances ranging from 3.24–3.38 Å. Ni is bonded in a 10-coordinate geometry to four equivalent La, one Ni, and five Ga atoms. The Ni–Ni bond length is 2.49 Å. There are a spread of Ni–Ga bond distances ranging from 2.43–2.48 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ni atoms. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent La, one Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Ga by Materials Project

Mg5Ga crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and two equivalent Ga atoms to form distorted MgMg6Ga2 cuboctahedra that share corners with fourteen MgMg6Ga2 cuboctahedra, edges with eight MgMg10Ga2 cuboctahedra, and faces with eight MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.21 Å. Both Mg–Ga bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Ga atoms to form distorted MgMg9Ga3 cuboctahedra that share corners with twelve MgMg6Ga2 cuboctahedra, edges with ten MgMg10Ga2 cuboctahedra, and faces with twelve MgMg6Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.13 Å. There are two shorter (3.15 Å) and one longer (3.25 Å) Mg–Ga bond lengths. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.25 Å. Both Mg–Ga bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to seven Mg and one Ga atom. Both Mg–Mg bond lengths are 3.09 Å. The Mg–Ga bond length is 3.01 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Ga2 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Ga bond lengths are 3.14 Å. Ga is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ga atoms. Both Ga–Ga bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaNi2 by Materials Project

LuNi2Ga is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Ni and nine equivalent Ga atoms. All Lu–Ni bond lengths are 2.99 Å. There are six shorter (2.98 Å) and three longer (3.02 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are six shorter (2.89 Å) and six longer (3.01 Å) Lu–Ni bond lengths. In the third Lu site, Lu is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.94 Å) and six longer (3.18 Å) Lu–Ni bond lengths. All Lu–Ga bond lengths are 3.27 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and three equivalent Ga atoms. All Ni–Ni bond lengths are 2.44 Å. All Ni–Ga bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Lu, three equivalent Ni, and three equivalent Ga atoms. All Ni–Ni bond lengths are 2.47 Å. All Ni–Ga bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to six equivalent Lu and six equivalent Ni atoms to form NiLu6Ni6 cuboctahedra that share corners with twelve equivalent NiLu5Ni7 cuboctahedra, edges with six equivalent NiLu6Ni6 cuboctahedra, and faces with eighteen equivalent NiLu5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the fourth Ni site, Ni is bonded to six equivalent Lu and six equivalent Ga atoms to form NiLu6Ga6 cuboctahedra that share corners with twelve equivalent GaLu5Ga4Ni3 cuboctahedra, edges with six equivalent NiLu6Ga6 cuboctahedra, and faces with eighteen equivalent GaLu5Ga4Ni3 cuboctahedra. All Ni–Ga bond lengths are 2.57 Å. In the fifth Ni site, Ni is bonded to five Lu and seven Ni atoms to form NiLu5Ni7 cuboctahedra that share corners with six equivalent GaLu5Ga4Ni3 cuboctahedra, corners with eleven NiLu6Ni6 cuboctahedra, edges with four equivalent NiLu5Ni7 cuboctahedra, edges with four equivalent GaLu5Ga4Ni3 cuboctahedra, a faceface with one GaLu5Ga4Ni3 cuboctahedra, and faces with thirteen NiLu6Ni6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.56 Å) Ni–Ni bond lengths. Ga is bonded to five Lu, three Ni, and four equivalent Ga atoms to form distorted GaLu5Ga4Ni3 cuboctahedra that share corners with eight NiLu6Ga6 cuboctahedra, corners with nine equivalent GaLu5Ga4Ni3 cuboctahedra, edges with four equivalent NiLu5Ni7 cuboctahedra, edges with four equivalent GaLu5Ga4Ni3 cuboctahedra, faces with four NiLu6Ga6 cuboctahedra, and faces with ten equivalent GaLu5Ga4Ni3 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Ga2Ge3 by Materials Project

U3Ga2Ge3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to three U and six Ge atoms. There are two shorter (2.61 Å) and one longer (2.62 Å) U–U bond lengths. There are a spread of U–Ge bond distances ranging from 2.94–3.32 Å. In the second U site, U is bonded in a 12-coordinate geometry to two equivalent U, one Ga, and six Ge atoms. The U–Ga bond length is 2.95 Å. There are a spread of U–Ge bond distances ranging from 2.99–3.16 Å. In the third U site, U is bonded in a 8-coordinate geometry to one U, four Ga, and six Ge atoms. There are two shorter (3.09 Å) and two longer (3.35 Å) U–Ga bond lengths. There are a spread of U–Ge bond distances ranging from 2.88–3.31 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent U and six Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.59–3.00 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to three U and three Ge atoms. There are one shorter (2.59 Å) and two longer (2.61 Å) Ga–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six U and three Ga atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six U and four Ga atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six U and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3O5 by Materials Project

Ga3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is one shorter (1.83 Å) and three longer (1.87 Å) Ga–O bond length. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with eight GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are four shorter (1.98 Å) and two longer (2.03 Å) Ga–O bond lengths. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.86 Å) and two longer (1.87 Å) Ga–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the second O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the third O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the fourth O site, O is bonded in a water-like geometry to two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGa3Sn by Materials Project

BaGa3Sn crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve Ga and four equivalent Sn atoms. There are a spread of Ba–Ga bond distances ranging from 3.56–3.76 Å. All Ba–Sn bond lengths are 3.71 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ba, four equivalent Ga, and one Sn atom. All Ga–Ga bond lengths are 2.69 Å. The Ga–Sn bond length is 2.80 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba, two equivalent Ga, and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.86 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Ba and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11Ga by Materials Project

Mg17GaAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. All Mg–Al bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four Mg, one Ga, and eleven Al atoms. There are one shorter (3.14 Å) and two longer (3.15 Å) Mg–Mg bond lengths. The Mg–Ga bond length is 3.23 Å. There are eight shorter (3.20 Å) and three longer (3.21 Å) Mg–Al bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and two longer (3.05 Å) Mg–Mg bond lengths. There are four shorter (3.09 Å) and two longer (3.10 Å) Mg–Al bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.13 Å) and four longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.16 Å. The Mg–Ga bond length is 2.86 Å. There are two shorter (2.98 Å) and two longer (3.17 Å) Mg–Al bond lengths. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.16 Å. The Mg–Ga bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.16 Å. The Mg–Ga bond length is 2.96 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are one shorter (3.13 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Ga, and five Al atoms. Both Mg–Mg bond lengths are 3.05 Å. The Mg–Ga bond length is 3.11 Å. All Mg–Al bond lengths are 3.10 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.17 Å. Ga is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.77 Å) Ga–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ga, and two equivalent Al atoms. Both Al–Al bond lengths are 2.77 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one Ga, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.76 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Ga by Materials Project

Mg16GaAl12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Ga, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.14 Å. The Mg–Ga bond length is 3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.14 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to five Mg, one Ga, and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. The Mg–Ga bond length is 2.99 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.22 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.22 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.20 Å. The Mg–Ga bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.15 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.18 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Ga, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.21 Å. The Mg–Ga bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.14 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Al bond distances ranging from 3.08–3.11 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one Ga, and five Al atoms. The Mg–Mg bond length is 3.15 Å. The Mg–Ga bond length is 3.13 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.90–3.13 Å. Ga is bonded in a 10-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.80 Å) and two longer (2.88 Å) Ga–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.72 Å) and two longer (2.75 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Ga, and three Al atoms. There are one shorter (2.69 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.70 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Ga5 by Materials Project

Ta6Ga5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to six Ta and six Ga atoms. There are two shorter (2.74 Å) and four longer (3.02 Å) Ta–Ta bond lengths. There are four shorter (2.71 Å) and two longer (2.92 Å) Ta–Ga bond lengths. In the second Ta site, Ta is bonded in a 7-coordinate geometry to four equivalent Ta and seven Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.74–2.87 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six equivalent Ta and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Ta atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cobalt-Group 13 Complexes Catalyze CO 2 Hydrogenation via a Co(-I)/Co(I) Redox Cycle

The Co(-I) dihydrogen complexes, [(η 2 -H 2 )CoML]-, where ML is the group 13 metalloligand, N(o-(NCH 2 PiPr 2 )C 6 H 4 ) 3 M, and M is Al, Ga, or In, were previously reported ( J. Am. Chem. Soc. 2017, 139, 6570-6573). In this work, the related Co(-I) end-on dinitrogen adducts, [(N 2 )CoML]-, were isolated and investigated as precatalysts for CO 2 hydrogenation. The Co–Ga catalyst was highly active, achieving 19,200 formate turnovers with an initial turnover frequency of 27,000 h –1 under 34 atm of 1:1 CO 2 /H 2 and using Verkade’s proazaphosphatrane as a base at ambient temperature. The Co–Al catalyst was moderately active, while the Co–In complex was inactive. Hence, tuning the group 13 ion greatly influences the catalytic activity at the Co site. To elucidate the role of the group 13 support, experimental and theoretical mechanistic studies of the Co–Ga and Co–Al catalysts were conducted. The Co(-I) H 2 species are potent hydride donors with estimated thermodynamic hydricities (ΔG° H– ) of 32.0(1) and 37.4(1) kcal/mol in CH 3 CN for M = Al and Ga, respectively. By acting as masked Co(I) dihydrides, the Co(-I) H 2 species operate via an unusual Co(-I)/Co(I) redox cycle. After hydride transfer to CO 2 , the resulting intermediate is the Co(I) hydride complex, HCoML, which was independently synthesized and structurally characterized for M = Al and Ga. The Gibbs free energy for H 2 binding, ΔG° bind (1 atm), to generate (η 2 -H 2 )HCoML was slightly more favorable for HCoGaL (-4.2(1) kcal/mol) than for HCoAlL (-2.7(1) kcal/mol). In the subsequent step, the deprotonation reaction to regenerate the initial catalyst was much more favorable for (η 2 -H 2 )HCoGaL (pK a of 31.4, CH 3 CN) than for (η 2 -H 2 )HCoAlL (pK a of 34.3). Finally, the straightforward substitution of Al with Ga perturbs the energy profile of the catalytic reaction (|ΔΔG° H– | = 5.4 kcal/mol, |ΔΔG° bind | = 1.5 kcal/mol, and |ΔΔG° K a | = 4.0 kcal/mol) and thus provides a thermodynamic rationale for the higher catalytic efficiency of Co–Ga over Co–Al.

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

Materials Data on YbGa4 by Materials Project

YbGa4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are eight shorter (3.31 Å) and eight longer (3.45 Å) Yb–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 Yb and five Ga atoms. There are one shorter (2.45 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Yb and eight Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaYb4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.07 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGa3 by Materials Project

HfGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, edges with eight equivalent HfGa12 cuboctahedra, edges with sixteen equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with eight equivalent GaHf4Ga8 cuboctahedra. There are four shorter (2.76 Å) and eight longer (3.00 Å) Hf–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a square co-planar geometry to four equivalent Hf and eight equivalent Ga atoms. All Ga–Ga bond lengths are 3.00 Å. In the second Ga site, Ga is bonded to four equivalent Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve equivalent GaHf4Ga8 cuboctahedra, edges with eight equivalent HfGa12 cuboctahedra, edges with eight equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with ten equivalent GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗