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DOE OSTI2020

Materials Data on Dy3Ga8Ir3 by Materials Project

Dy3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four equivalent Ir and twelve Ga atoms. All Dy–Ir bond lengths are 3.49 Å. There are eight shorter (3.21 Å) and four longer (3.22 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Dy–Ir bond lengths. There are four shorter (3.03 Å) and four longer (3.18 Å) Dy–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.62 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.61 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Dy, three Ir, and three equivalent Ga atoms. There are two shorter (2.67 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa by Materials Project

MgGa crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted MgMg3Ga3 cuboctahedra that share corners with six equivalent GaMg3Ga3 cuboctahedra, corners with twelve MgMg9Ga3 cuboctahedra, edges with twelve MgMg3Ga3 cuboctahedra, a faceface with one MgMg6Ga6 cuboctahedra, and a faceface with one GaMg3Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Ga bond lengths are 3.00 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 MgMg3Ga3 cuboctahedra, corners with eighteen GaMg6 cuboctahedra, edges with six equivalent GaMg3Ga3 cuboctahedra, edges with twelve MgMg3Ga3 cuboctahedra, faces with two GaMg6 cuboctahedra, and faces with six equivalent MgMg9Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. All Mg–Ga bond lengths are 3.02 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Ga atoms to form distorted MgMg6Ga6 cuboctahedra that share corners with twelve MgMg3Ga3 cuboctahedra, corners with twelve GaMg6 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaMg6 cuboctahedra, faces with seven MgMg3Ga3 cuboctahedra, and faces with seven GaMg3Ga3 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. There are three shorter (3.03 Å) and three longer (3.10 Å) Mg–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Mg atoms to form distorted GaMg6 cuboctahedra that share corners with six equivalent GaMg3Ga9 cuboctahedra, corners with twelve MgMg9Ga3 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with six equivalent GaMg6 cuboctahedra, a faceface with one MgMg9Ga3 cuboctahedra, and a faceface with one GaMg3Ga9 cuboctahedra. In the second Ga site, Ga is bonded to three equivalent Mg and three equivalent Ga atoms to form distorted GaMg3Ga3 cuboctahedra that share corners with six equivalent GaMg3Ga9 cuboctahedra, corners with eighteen MgMg3Ga3 cuboctahedra, edges with six equivalent MgMg9Ga3 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, and faces with two MgMg3Ga3 cuboctahedra. All Ga–Ga bond lengths are 3.02 Å. In the third Ga site, Ga is bonded to three equivalent Mg and nine Ga atoms to form distorted GaMg3Ga9 cuboctahedra that share corners with six equivalent MgMg9Ga3 cuboctahedra, corners with eighteen GaMg6 cuboctahedra, edges with six equivalent MgMg6Ga6 cuboctahedra, edges with twelve GaMg3Ga3 cuboctahedra, faces with seven MgMg9Ga3 cuboctahedra, and faces with seven GaMg6 cuboctahedra. All Ga–Ga bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Zr5Ga6 by Materials Project

Hf5Zr5Ga6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.86–2.88 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.76–3.10 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.77–3.11 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.76–3.11 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.76–3.11 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Zr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Hf and four Zr atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Hf and three Zr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Hf and five Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga8Rh3 by Materials Project

Er3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.20 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Er–Rh bond lengths. There are four shorter (3.04 Å) and four longer (3.15 Å) Er–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Er and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Er and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.59 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Er, three Rh, and three equivalent Ga atoms. There are two shorter (2.65 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
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Materials Data on UGaCo by Materials Project

UCoGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 11-coordinate geometry to five Co and six Ga atoms. There are one shorter (2.78 Å) and four longer (2.82 Å) U–Co bond lengths. There are two shorter (2.98 Å) and four longer (3.13 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Co and six Ga atoms. There are a spread of U–Co bond distances ranging from 2.76–2.83 Å. There are a spread of U–Ga bond distances ranging from 3.00–3.15 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six U and three Ga atoms. All Co–Ga bond lengths are 2.56 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are two shorter (2.53 Å) and four longer (2.55 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six U, four Co, and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Co4 cuboctahedra. Both Ga–Ga bond lengths are 2.71 Å. In the second Ga site, Ga is bonded to six U, four Co, and two Ga atoms to form a mixture of distorted face, edge, and corner-sharing GaU6Ga2Co4 cuboctahedra. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
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Materials Data on NdGa2Ni by Materials Project

NdNiGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ga atoms. All Nd–Ni bond lengths are 3.20 Å. There are a spread of Nd–Ga bond distances ranging from 3.19–3.35 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Nd, one Ni, and five Ga atoms. The Ni–Ni bond length is 2.57 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.46 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa2 by Materials Project

ScGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.83–3.00 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Sc and four equivalent Ga atoms. All Ga–Ga bond lengths are 3.06 Å. In the second Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Sc and four equivalent Ga atoms. All Ga–Ga bond lengths are 3.05 Å. In the third Ga site, Ga is bonded to six equivalent Sc and six Ga atoms to form a mixture of distorted corner, edge, and face-sharing GaSc6Ga6 cuboctahedra. Both Ga–Ga bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbGa7 by Materials Project

RbGa7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to fifteen Ga atoms. There are a spread of Rb–Ga bond distances ranging from 3.77–3.93 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Rb and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.83 Å. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Rb and four Ga atoms. There are one shorter (2.56 Å) and three longer (2.62 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Rb and six Ga atoms. Both Ga–Ga bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGa3 by Materials Project

KGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to three K and twelve Ga atoms. There are one shorter (3.69 Å) and two longer (3.70 Å) K–K bond lengths. There are a spread of K–Ga bond distances ranging from 3.70–3.74 Å. In the second K site, K is bonded in a 12-coordinate geometry to four equivalent K and twelve Ga atoms. There are four shorter (3.57 Å) and eight longer (3.77 Å) K–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three K and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five K and five Ga atoms. There are one shorter (2.47 Å) and one longer (2.52 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent K and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Ga8Ru by Materials Project

U2RuGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with eight equivalent UGa12 cuboctahedra, edges with twelve GaU4Ga8 cuboctahedra, faces with five equivalent UGa12 cuboctahedra, and faces with eight GaU4Ga8 cuboctahedra. There are a spread of U–Ga bond distances ranging from 2.97–3.04 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.54 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form distorted GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, edges with eight equivalent UGa12 cuboctahedra, edges with eight equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with twelve GaU4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form GaU4Ga8 cuboctahedra that share corners with eight equivalent GaU4Ga8 cuboctahedra, edges with four equivalent UGa12 cuboctahedra, edges with eight equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with nine GaU4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.97 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Ru, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa4Co by Materials Project

SmCoGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to two equivalent Co and thirteen Ga atoms. Both Sm–Co bond lengths are 3.25 Å. There are a spread of Sm–Ga bond distances ranging from 3.02–3.33 Å. Co is bonded in a 7-coordinate geometry to two equivalent Sm and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.32–2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Sm, three equivalent Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.03 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three equivalent Sm, one Co, and eight Ga atoms. All Ga–Ga bond lengths are 2.88 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Sm and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa7 by Materials Project

CsGa7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to fifteen Ga atoms. There are a spread of Cs–Ga bond distances ranging from 3.85–3.94 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Cs and four Ga atoms. There are one shorter (2.62 Å) and three longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Cs and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.83 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Cs and six Ga atoms. Both Ga–Ga bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGa4Ni by Materials Project

HoNiGa4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 1-coordinate geometry to two equivalent Ni and thirteen Ga atoms. Both Ho–Ni bond lengths are 3.13 Å. There are a spread of Ho–Ga bond distances ranging from 2.90–3.39 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.35–2.50 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Ho, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–3.00 Å. In the second Ga site, Ga is bonded in a distorted linear geometry to three equivalent Ho, one Ni, and eight Ga atoms. All Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Ho and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Ga2 by Materials Project

Sc3Ga2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.77–3.06 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–3.46 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.80–3.25 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to nine Sc and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(GaO2)2 by Materials Project

MgGa2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.97 Å) and one longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Mg–O bond distances ranging from 1.96–1.99 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five GaO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.08 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.09 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.06 Å) and two longer (2.09 Å) Mg–O bond lengths. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.09 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four GaO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. There are eighteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.89–1.96 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ga–O bond distances ranging from 1.90–1.96 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is two shorter (1.87 Å) and two longer (1.91 Å) Ga–O bond length. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three MgO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.08 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five GaO4 tetrahedra, edges with three MgO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.08 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the tenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the fifteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the eighteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four GaO4 tetrahedra, edges with three MgO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing OMgGa3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing OMgGa3 trigonal pyramids. In the third O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form distorted OMgGa3 trigonal pyramids that share corners with three OMgGa3 trigonal pyramids and edges with three OGa4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form distorted edge-sharing OMgGa3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGa3N3O by Materials Project

ZnGa3N3O is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with four ZnN3O tetrahedra and corners with eight GaN2O2 tetrahedra. The Zn–N bond length is 1.93 Å. There are a spread of Zn–O bond distances ranging from 1.98–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaN3O tetrahedra. There is two shorter (1.97 Å) and one longer (1.99 Å) Zn–N bond length. The Zn–O bond length is 2.28 Å. In the third Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaN2O2 tetrahedra. There is one shorter (1.93 Å) and one longer (1.96 Å) Zn–N bond length. There are one shorter (1.99 Å) and one longer (2.26 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with four ZnNO3 tetrahedra and corners with eight GaN2O2 tetrahedra. There is two shorter (1.98 Å) and one longer (2.00 Å) Zn–N bond length. The Zn–O bond length is 2.24 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.97 Å) Ga–N bond length. Both Ga–O bond lengths are 2.00 Å. In the second Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with five ZnNO3 tetrahedra and corners with seven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.88–2.01 Å. The Ga–O bond length is 1.96 Å. In the third Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN2O2 tetrahedra. There is one shorter (1.92 Å) and one longer (2.00 Å) Ga–N bond length. There is one shorter (1.89 Å) and one longer (1.94 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share a cornercorner with one ZnN2O2 tetrahedra and corners with eleven GaN2O2 tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 2.02 Å. In the fifth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share a cornercorner with one ZnNO3 tetrahedra and corners with eleven GaN2O2 tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with five ZnN3O tetrahedra and corners with seven GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.02 Å. In the seventh Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two ZnN3O tetrahedra and corners with ten GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.02 Å. In the eighth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one ZnN3O tetrahedra and corners with eleven GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.92–2.01 Å. In the ninth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one ZnN3O tetrahedra and corners with eleven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–2.01 Å. In the tenth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two ZnN3O tetrahedra and corners with ten GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.90–2.02 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.96 Å) Ga–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) Ga–O bond lengths. In the twelfth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.92–1.98 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with six NGa4 tetrahedra and corners with six OZn3Ga tetrahedra. In the second N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with six NZnGa3 tetrahedra and corners with six OZn3Ga tetrahedra. In the third N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with two OZn3Ga tetrahedra and corners with ten NZnGa3 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the fifth N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with two OZn3Ga tetrahedra and corners with ten NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NGa4 tetrahedra. In the seventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZnGa3 tetrahedra. In the eighth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share a cornercorner with one OZn3Ga tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the ninth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NGa4 tetrahedra. In the tenth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with five OZnGa3 tetrahedra and corners with seven NGa4 tetrahedra. In the eleventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share a cornercorner with one OZnGa3 tetrahedra and corners with eleven NGa4 tetrahedra. In the twelfth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share a cornercorner with one OZnGa3 tetrahedra and corners with eleven NGa4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NGa4 tetrahedra. In the second O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with three OZn3Ga tetrahedra and corners with nine NGa4 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with four OZn3Ga tetrahedra and corners with eight NGa4 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZn3Ga tetrahedra and corners with nine NGa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ga7 by Materials Project

Li3Ga7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Li–Ga bond distances ranging from 2.88–3.02 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted hexagonal pyramidal geometry to three equivalent Li and four Ga atoms. There are three shorter (2.59 Å) and one longer (2.65 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Li and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.72 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Li and six Ga atoms. Both Ga–Ga bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa3 by Materials Project

CsGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to four equivalent Cs and twelve Ga atoms. All Cs–Cs bond lengths are 3.81 Å. There are four shorter (3.75 Å) and eight longer (3.83 Å) Cs–Ga bond lengths. In the second Cs site, Cs is bonded in a 12-coordinate geometry to three Cs and sixteen Ga atoms. The Cs–Cs bond length is 3.74 Å. There are a spread of Cs–Ga bond distances ranging from 3.81–4.19 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Cs and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.89 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Cs and five Ga atoms. There are one shorter (2.47 Å) and one longer (2.59 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗