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DOE OSTI2020

Materials Data on NaGa2P2O9 by Materials Project

NaGa2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with four PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.09 Å. In the second Ga site, Ga is bonded to five O atoms to form GaO5 trigonal bipyramids that share corners with two equivalent GaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Ga–O bond distances ranging from 1.85–2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–55°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ga, and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Ga, and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ga and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Ga atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ga, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ga3Te6(HO2)12 by Materials Project

Li2Ga3Te6(HO2)12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a faceface with one GaO6 octahedra. There are three shorter (2.04 Å) and three longer (2.32 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a faceface with one GaO6 octahedra. There are three shorter (2.04 Å) and three longer (2.32 Å) Li–O bond lengths. There are three inequivalent Ga+2.67+ sites. In the first Ga+2.67+ site, Ga+2.67+ is bonded to six O2- atoms to form GaO6 octahedra that share a faceface with one LiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ga–O bond lengths. In the second Ga+2.67+ site, Ga+2.67+ is bonded to six O2- atoms to form GaO6 octahedra that share a faceface with one LiO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Ga–O bond lengths. In the third Ga+2.67+ site, Ga+2.67+ is bonded in an octahedral geometry to six O2- atoms. All Ga–O bond lengths are 1.99 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are two inequivalent Te+4.33+ sites. In the first Te+4.33+ site, Te+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. In the second Te+4.33+ site, Te+4.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ga+2.67+, and one Te+4.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ga+2.67+, and one Te+4.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.67+ and one Te+4.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one Te+4.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga+2.67+, one H1+, and one Te+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga+2.67+, one H1+, and one Te+4.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaGa3Ni2 by Materials Project

CaNi2Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to four equivalent Ni and eleven Ga atoms. All Ca–Ni bond lengths are 3.34 Å. There are a spread of Ca–Ga bond distances ranging from 3.11–3.50 Å. Ni is bonded in a 10-coordinate geometry to two equivalent Ca, two equivalent Ni, and six Ga atoms. Both Ni–Ni bond lengths are 2.58 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Ca, four equivalent Ni, and three Ga atoms. There are one shorter (2.57 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ca, four equivalent Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
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Materials Data on LiYGa4 by Materials Project

LiYGa4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to twelve Ga atoms. There are six shorter (2.84 Å) and six longer (3.16 Å) Li–Ga bond lengths. Y is bonded in a 6-coordinate geometry to twelve Ga atoms. There are six shorter (2.95 Å) and six longer (3.30 Å) Y–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to three equivalent Li, three equivalent Y, and four Ga atoms. There are three shorter (2.58 Å) and one longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to three equivalent Li, three equivalent Y, and four Ga atoms. The Ga–Ga bond length is 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga7Te10 by Materials Project

Ga7Te10 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ga+2.86+ sites. In the first Ga+2.86+ site, Ga+2.86+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Ga–Te bond lengths are 2.71 Å. In the second Ga+2.86+ site, Ga+2.86+ is bonded to four Te2- atoms to form a mixture of corner and edge-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.59–2.71 Å. In the third Ga+2.86+ site, Ga+2.86+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga+2.86+ atoms. In the second Te2- site, Te2- is bonded in an L-shaped geometry to two equivalent Ga+2.86+ atoms. In the third Te2- site, Te2- is bonded in a water-like geometry to two equivalent Ga+2.86+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga+2.86+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGa5Co by Materials Project

SmCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form a mixture of corner and face-sharing SmGa12 cuboctahedra. There are four shorter (3.02 Å) and eight longer (3.05 Å) Sm–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Sm and eight equivalent Ga atoms. All Ga–Ga bond lengths are 3.05 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (3.02 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuGa3 by Materials Project

PuGa3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to twelve Ga atoms to form PuGa12 cuboctahedra that share corners with nine PuGa12 cuboctahedra, edges with twelve equivalent GaPu4Ga8 cuboctahedra, faces with seven PuGa12 cuboctahedra, and faces with nine equivalent GaPu4Ga8 cuboctahedra. There are a spread of Pu–Ga bond distances ranging from 3.01–3.08 Å. In the second Pu site, Pu is bonded to twelve Ga atoms to form PuGa12 cuboctahedra that share corners with six equivalent GaPu4Ga8 cuboctahedra, corners with nine PuGa12 cuboctahedra, edges with nine equivalent GaPu4Ga8 cuboctahedra, faces with three equivalent GaPu4Ga8 cuboctahedra, and faces with seven PuGa12 cuboctahedra. There are a spread of Pu–Ga bond distances ranging from 3.01–3.08 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Pu and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–2.93 Å. In the second Ga site, Ga is bonded to four Pu and eight Ga atoms to form distorted GaPu4Ga8 cuboctahedra that share corners with two equivalent PuGa12 cuboctahedra, corners with six equivalent GaPu4Ga8 cuboctahedra, edges with seven PuGa12 cuboctahedra, edges with eight equivalent GaPu4Ga8 cuboctahedra, faces with four PuGa12 cuboctahedra, and faces with nine equivalent GaPu4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.99–3.08 Å.

36 MATERIALS SCIENCE↗
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Materials Data on EuGa3Co2 by Materials Project

EuCo2Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to two equivalent Eu, eight equivalent Co, and eleven Ga atoms. Both Eu–Eu bond lengths are 3.56 Å. There are four shorter (3.42 Å) and four longer (3.59 Å) Eu–Co bond lengths. There are a spread of Eu–Ga bond distances ranging from 3.07–3.48 Å. Co is bonded in a 6-coordinate geometry to four equivalent Eu and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Eu, four equivalent Co, and three Ga atoms. There are one shorter (2.60 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Eu, four equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Te3I by Materials Project

Ga3Te3I crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two Ga3Te3I ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded to three Te2- and one I1- atom to form corner-sharing GaTe3I tetrahedra. There are one shorter (2.68 Å) and two longer (2.70 Å) Ga–Te bond lengths. The Ga–I bond length is 2.57 Å. In the second Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Ga–Te bond lengths. In the third Ga+2.33+ site, Ga+2.33+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.70 Å) and two longer (2.71 Å) Ga–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga+2.33+ atoms. I1- is bonded in a single-bond geometry to one Ga+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn36Ga5Ni8 by Materials Project

Ni8Zn36Ga5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Zn and three equivalent Ga atoms to form face-sharing NiZn9Ga3 cuboctahedra. There are a spread of Ni–Zn bond distances ranging from 2.54–2.70 Å. All Ni–Ga bond lengths are 2.56 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to nine Zn and one Ga atom. There are three shorter (2.51 Å) and six longer (2.53 Å) Ni–Zn bond lengths. The Ni–Ga bond length is 2.69 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ni, eight Zn, and one Ga atom. There are a spread of Zn–Zn bond distances ranging from 2.61–3.02 Å. The Zn–Ga bond length is 2.77 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to two equivalent Ni, nine Zn, and two equivalent Ga atoms. There are a spread of Zn–Zn bond distances ranging from 2.46–3.10 Å. Both Zn–Ga bond lengths are 2.62 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two Ni and four Zn atoms. In the fourth Zn site, Zn is bonded in a 1-coordinate geometry to two Ni, four Zn, and one Ga atom. The Zn–Ga bond length is 2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to four equivalent Ni and six equivalent Zn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Ni and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGa6Pd by Materials Project

LaPdGa6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are eight shorter (3.37 Å) and eight longer (3.43 Å) La–Ga bond lengths. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.60 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent La, two equivalent Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. The Ga–Ga bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ga2Pd5 by Materials Project

Pd5Ga2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Ga atoms. Both Pd–Ga bond lengths are 2.56 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to five Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.59–2.96 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Ga atoms. There are two shorter (2.58 Å) and one longer (2.63 Å) Pd–Ga bond lengths. In the fourth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.78 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to four Ga atoms. There are two shorter (2.59 Å) and two longer (2.87 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoGa5Co by Materials Project

HoCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with four equivalent HoGa12 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with four equivalent GaHo4Ga8 cuboctahedra. All Ho–Ga bond lengths are 2.99 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight equivalent Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with four equivalent GaHo4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (2.99 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ga12Pt by Materials Project

Y4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY4Ga8 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, faces with six equivalent GaY4Ga8 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Y–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. All Pt–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Y, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded to four equivalent Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent PtGa6 octahedra, edges with eight equivalent YGa12 cuboctahedra, edges with eight equivalent GaY4Ga8 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with six equivalent GaY4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–Ga bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGa3Ni2 by Materials Project

DyNi2Ga3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Ga atoms. All Dy–Ni bond lengths are 3.10 Å. There are six shorter (3.20 Å) and six longer (3.30 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Ga atoms. All Dy–Ni bond lengths are 2.86 Å. All Dy–Ga bond lengths are 3.32 Å. Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are two shorter (2.48 Å) and four longer (2.49 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four equivalent Ni, and four Ga atoms. There are two shorter (2.63 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Dy, four equivalent Ni, and four equivalent Ga atoms to form a mixture of distorted face and corner-sharing GaDy4Ga4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGaNO by Materials Project

ZnGaNO is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 five GaNO3 tetrahedra and corners with seven ZnO4 tetrahedra. The Zn–N bond length is 1.95 Å. There are a spread of Zn–O bond distances ranging from 1.96–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GaNO3 tetrahedra and corners with eight ZnNO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with five GaN2O2 tetrahedra and corners with seven ZnNO3 tetrahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Zn–N bond length. There are one shorter (2.04 Å) and one longer (2.21 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaNO3 tetrahedra. The Zn–N bond length is 1.94 Å. There are a spread of Zn–O bond distances ranging from 1.95–2.22 Å. In the fifth Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaNO3 tetrahedra. The Zn–N bond length is 2.01 Å. There are a spread of Zn–O bond distances ranging from 2.01–2.09 Å. In the sixth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with six ZnO4 tetrahedra and corners with six GaN2O2 tetrahedra. There is one shorter (1.96 Å) and two longer (1.98 Å) Zn–N bond length. The Zn–O bond length is 2.22 Å. In the seventh Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaNO3 tetrahedra. There are one shorter (2.03 Å) and one longer (2.04 Å) Zn–N bond lengths. There are one shorter (2.02 Å) and one longer (2.12 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight ZnNO3 tetrahedra. There is one shorter (1.96 Å) and one longer (1.99 Å) Zn–N bond length. There are one shorter (2.06 Å) and one longer (2.15 Å) Zn–O bond lengths. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form GaNO3 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN2O2 tetrahedra. The Ga–N bond length is 1.88 Å. There is two shorter (1.96 Å) and one longer (2.01 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with three GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (1.97 Å) Ga–N bond length. There is one shorter (1.91 Å) and one longer (1.92 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with four ZnO4 tetrahedra and corners with eight GaNO3 tetrahedra. There is one shorter (1.91 Å) and one longer (1.94 Å) Ga–N bond length. There are one shorter (1.98 Å) and one longer (2.02 Å) Ga–O bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with five ZnN2O2 tetrahedra and corners with seven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.89–2.02 Å. The Ga–O bond length is 2.03 Å. In the fifth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four ZnN3O tetrahedra and corners with eight GaNO3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with six ZnN2O2 tetrahedra and corners with six GaNO3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.88–2.03 Å. The Ga–O bond length is 2.03 Å. In the seventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with five ZnNO3 tetrahedra and corners with seven GaNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (1.94 Å) Ga–N bond length. There are one shorter (1.99 Å) and one longer (2.04 Å) Ga–O bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. There is two shorter (1.92 Å) and one longer (1.97 Å) Ga–N bond length. The Ga–O bond length is 1.96 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with three NZn2Ga2 tetrahedra and corners with nine OZn4 tetrahedra. In the second N3- site, N3- is bonded to three Zn2+ and one Ga3+ atom to form NZn3Ga tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the third N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with six NZn3Ga tetrahedra and corners with six OZn2Ga2 tetrahedra. In the fifth 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 NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four OZn4 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the seventh N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three NZn2Ga2 tetrahedra and corners with nine OZn2Ga2 tetrahedra. In the eighth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZn3Ga tetrahedra. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with four NZn2Ga2 tetrahedra and corners with eight OZn2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with four NZnGa3 tetrahedra and corners with eight OZn4 tetrahedra. In the third O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with three OZn4 tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the sixth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZn3Ga tetrahedra. In the seventh O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with five NZn2Ga2 tetrahedra and corners with seven OZn4 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with five NZn2Ga2 tetrahedra and corners with seven OZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4Ga12Pt by Materials Project

Tb4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form TbGa12 cuboctahedra that share corners with twelve equivalent TbGa12 cuboctahedra, faces with six equivalent TbGa12 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Tb–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share faces with eight equivalent TbGa12 cuboctahedra. All Pt–Ga bond lengths are 2.57 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Tb, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Tb and eight Ga atoms. All Ga–Ga bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Ga5Sn by Materials Project

Ba5Ga5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to nine Ga and one Sn atom. There are three shorter (3.51 Å) and six longer (3.57 Å) Ba–Ga bond lengths. The Ba–Sn bond length is 3.64 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to six Ga and three equivalent Sn atoms. There are three shorter (3.65 Å) and three longer (3.76 Å) Ba–Ga bond lengths. All Ba–Sn bond lengths are 4.15 Å. In the third Ba site, Ba is bonded to two equivalent Ga and three equivalent Sn atoms to form corner-sharing BaGa2Sn3 trigonal bipyramids. Both Ba–Ga bond lengths are 3.59 Å. All Ba–Sn bond lengths are 3.51 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to six Ba and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Ga atoms. Sn is bonded to eleven Ba atoms to form distorted face-sharing SnBa11 trigonal bipyramids.

36 MATERIALS SCIENCE↗