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DOE OSTI2020

Materials Data on HoGa3 by Materials Project

HoGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form a mixture of face and corner-sharing HoGa12 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.09 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded to twelve Ga atoms to form a mixture of face and corner-sharing HoGa12 cuboctahedra. There are a spread of Ho–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 12-coordinate geometry to four Ho and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.92–3.08 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Ho and six Ga atoms. Both Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Tb4Ga12Pd by Materials Project

Tb4PdGa12 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 PdGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.09 Å) Tb–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share faces with eight equivalent TbGa12 cuboctahedra. All Pd–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 Pd, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.80 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↗
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Materials Data on GaAg2 by Materials Project

Ag2Ga is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four Ga atoms to form a mixture of distorted corner, edge, and face-sharing AgGa4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.93–3.03 Å. There are two shorter (2.74 Å) and two longer (2.82 Å) Ag–Ga bond lengths. In the second Ag site, Ag is bonded in a 1-coordinate geometry to eight Ag and five Ga atoms. Both Ag–Ag bond lengths are 2.93 Å. There are one shorter (2.85 Å) and four longer (2.92 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to nine Ag and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Eu2Ga3Ir by Materials Project

Eu2IrGa3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to three equivalent Ir and nine Ga atoms. There are two shorter (3.31 Å) and one longer (3.32 Å) Eu–Ir bond lengths. There are three shorter (3.13 Å) and six longer (3.34 Å) Eu–Ga bond lengths. Ir is bonded to six equivalent Eu and six Ga atoms to form IrEu6Ga6 cuboctahedra that share corners with twelve GaEu6Ga4Ir2 cuboctahedra, edges with six equivalent IrEu6Ga6 cuboctahedra, faces with two equivalent IrEu6Ga6 cuboctahedra, and faces with eighteen GaEu6Ga4Ir2 cuboctahedra. There are four shorter (2.69 Å) and two longer (2.70 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Eu, two equivalent Ir, and four equivalent Ga atoms to form distorted GaEu6Ga4Ir2 cuboctahedra that share corners with four equivalent IrEu6Ga6 cuboctahedra, corners with fourteen GaEu6Ga4Ir2 cuboctahedra, edges with six equivalent GaEu6Ga4Ir2 cuboctahedra, faces with six equivalent IrEu6Ga6 cuboctahedra, and faces with twelve equivalent GaEu6Ga4Ir2 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to six equivalent Eu, two equivalent Ir, and four Ga atoms to form distorted GaEu6Ga4Ir2 cuboctahedra that share corners with four equivalent IrEu6Ga6 cuboctahedra, corners with fourteen GaEu6Ga4Ir2 cuboctahedra, edges with six equivalent GaEu6Ga4Ir2 cuboctahedra, faces with six equivalent IrEu6Ga6 cuboctahedra, and faces with twelve GaEu6Ga4Ir2 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.98 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Gd2MnGa6 by Materials Project

Gd2MnGa6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form GdGa12 cuboctahedra that share corners with twelve equivalent GdGa12 cuboctahedra, faces with six equivalent GdGa12 cuboctahedra, and faces with four equivalent MnGa6 octahedra. There are a spread of Gd–Ga bond distances ranging from 3.09–3.11 Å. Mn is bonded to six Ga atoms to form MnGa6 octahedra that share faces with eight equivalent GdGa12 cuboctahedra. All Mn–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Mn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Mn, and four Ga atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Ga11NO15 by Materials Project

Ga11NO15 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Ga–O bond distances ranging from 1.84–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.11 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ga–O bond distances ranging from 1.85–1.95 Å. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.03–2.08 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.12 Å. In the sixth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. The Ga–N bond length is 1.99 Å. There are a spread of Ga–O bond distances ranging from 1.94–2.18 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.04 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.11 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. 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 one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.05 Å. In the eleventh Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. The Ga–N bond length is 1.90 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. N3- is bonded to four Ga3+ atoms to form distorted NGa4 trigonal pyramids that share corners with three OGa4 trigonal pyramids. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share corners with two equivalent NGa4 trigonal pyramids and an edgeedge with one OGa4 trigonal pyramid. In the second O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid and an edgeedge with one OGa4 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.

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Materials Data on HoGa3 by Materials Project

HoGa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form a mixture of corner and face-sharing HoGa12 cuboctahedra. There are six shorter (3.08 Å) and six longer (3.10 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded to twelve Ga atoms to form a mixture of corner and face-sharing HoGa12 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.08 Å) Ho–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Ho and six Ga atoms. There are two shorter (2.73 Å) and four longer (2.92 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Ho and eight Ga atoms. All Ga–Ga bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
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Materials Data on NdGa3Ag by Materials Project

NdAgGa3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Ag and twelve Ga atoms. All Nd–Ag bond lengths are 3.39 Å. There are a spread of Nd–Ga bond distances ranging from 3.22–3.66 Å. Ag is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.62 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Nd, one Ag, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.68 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd, two equivalent Ag, and six Ga atoms. All Ga–Ga bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy4Ga12Pt by Materials Project

Dy4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Dy–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Pt–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Dy, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the second Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent PtGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–Ga bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Dy4CrGa12 by Materials Project

Dy4CrGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent CrGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.06 Å) Dy–Ga bond lengths. Cr is bonded to six equivalent Ga atoms to form CrGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Cr–Ga bond lengths are 2.46 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Dy, one Cr, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent CrGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. All Ga–Ga bond lengths are 3.05 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ga3Ni12Sn by Materials Project

Ni12Ga3Sn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with twelve NiNi8Sn4 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen equivalent NiGa2Ni8Sn2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å. All Ni–Sn bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiNi8Sn4 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with sixteen NiGa2Ni8Sn2 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.56 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight equivalent GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four equivalent GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.54 Å. All Ni–Ga bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Ga, and two equivalent Sn atoms to form NiGa2Ni8Sn2 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with four equivalent GaNi12 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with sixteen NiNi8Sn4 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with two equivalent SnNi12 cuboctahedra, and faces with fourteen NiNi8Sn4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Ga bond lengths are 2.52 Å. Both Ni–Sn bond lengths are 2.63 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Ni–Ga bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with twelve NiGa4Ni8 cuboctahedra, edges with eight GaNi12 cuboctahedra, edges with sixteen NiGa4Ni8 cuboctahedra, faces with four GaNi12 cuboctahedra, and faces with fourteen NiGa4Ni8 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with eight GaNi12 cuboctahedra, edges with twenty-four NiNi8Sn4 cuboctahedra, a faceface with one SnNi12 cuboctahedra, faces with five GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. In the second Ga site, Ga is bonded to twelve Ni atoms to form GaNi12 cuboctahedra that share corners with twelve GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with six GaNi12 cuboctahedra, and faces with twelve NiGa4Ni8 cuboctahedra. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, corners with eight equivalent GaNi12 cuboctahedra, edges with twenty-four NiGa4Ni8 cuboctahedra, faces with two equivalent GaNi12 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, and faces with twelve NiNi8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ho(MnGa)6 by Materials Project

Ho(MnGa)6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to eight Mn and twelve Ga atoms. There are four shorter (3.17 Å) and four longer (3.36 Å) Ho–Mn bond lengths. There are eight shorter (3.23 Å) and four longer (3.41 Å) Ho–Ga bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Ho, six Mn, and four equivalent Ga atoms. There are two shorter (2.41 Å) and four longer (2.69 Å) Mn–Mn bond lengths. All Mn–Ga bond lengths are 2.47 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to one Ho, seven Mn, and six Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.61–3.08 Å. There are a spread of Mn–Ga bond distances ranging from 2.57–2.76 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Ho, four equivalent Mn, and six Ga atoms to form a mixture of distorted face and corner-sharing GaHo2Mn4Ga6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.62 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Ho, six Mn, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GaNi10P3 by Materials Project

Ni10GaP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent P atoms. Both Ni–Ni bond lengths are 2.71 Å. Both Ni–P bond lengths are 2.22 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to one Ni and three equivalent P atoms. The Ni–Ni bond length is 2.26 Å. All Ni–P bond lengths are 2.28 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Ni, one Ga, and three P atoms. Both Ni–Ni bond lengths are 2.63 Å. The Ni–Ga bond length is 2.52 Å. There are two shorter (2.18 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Ni, one Ga, and three equivalent P atoms. All Ni–Ni bond lengths are 2.64 Å. The Ni–Ga bond length is 2.44 Å. All Ni–P bond lengths are 2.40 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to eight Ni, one Ga, and three P atoms. There are two shorter (2.50 Å) and one longer (2.53 Å) Ni–Ni bond lengths. The Ni–Ga bond length is 2.53 Å. There are two shorter (2.26 Å) and one longer (2.30 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a distorted tetrahedral geometry to three equivalent Ni, one Ga, and three equivalent P atoms. The Ni–Ga bond length is 2.35 Å. All Ni–P bond lengths are 2.34 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Ni, one Ga, and two equivalent P atoms. The Ni–Ga bond length is 2.59 Å. Both Ni–P bond lengths are 2.27 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to five Ni atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ni atoms. There are two inequivalent P sites. In the first P site, P is bonded in a body-centered cubic geometry to eight Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ga5Ir3 by Materials Project

Ir3Ga5 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.46–2.96 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.50–2.76 Å. In the third Ir site, Ir is bonded in a 6-coordinate geometry to six Ga atoms. There are four shorter (2.46 Å) and two longer (2.74 Å) Ir–Ga bond lengths. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.57 Å) and four longer (2.64 Å) Ir–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four Ir atoms. In the second Ga site, Ga is bonded in a 2-coordinate geometry to five Ir atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to five Ir atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiGaO10 by Materials Project

LiGaO8O2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two LiGaO8 sheets oriented in the (0, 0, 1) direction. In each LiGaO8 sheet, there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.55 Å. In the second Li site, Li is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.90–1.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.71–2.10 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.40 Å) and one longer (1.53 Å) O–O bond length. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Li and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ga, and one O atom. The O–O bond length is 1.48 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.28 Å) and one longer (1.53 Å) O–O bond length. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Ga, and one O atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one O atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one O atom. The O–O bond length is 1.32 Å. In the ninth O site, O is bonded in a water-like geometry to two O atoms. In the tenth O site, O is bonded in a water-like geometry to one Ga and one O atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ga and one O atom. The O–O bond length is 1.27 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Ga atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Li and one O atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Li, one Ga, and one O atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one O atom. In the sixteenth O site, O is bonded in a water-like geometry to one Ga and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Ga3Ge by Materials Project

Nb12Ga3Ge crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Ga atoms. The Nb–Nb bond length is 2.58 Å. There are two shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Ga atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. All Nb–Ga bond lengths are 2.90 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Ga, and one Ge atom. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. All Nb–Ga bond lengths are 2.90 Å. The Nb–Ge bond length is 2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra, faces with four equivalent GaNb12 cuboctahedra, and faces with four equivalent GeNb12 cuboctahedra. In the second Ga site, Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with two equivalent GeNb12 cuboctahedra, edges with four equivalent GaNb12 cuboctahedra, and faces with eight equivalent GaNb12 cuboctahedra. Ge is bonded to twelve Nb atoms to form GeNb12 cuboctahedra that share edges with two equivalent GaNb12 cuboctahedra, edges with four equivalent GeNb12 cuboctahedra, and faces with eight equivalent GaNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLuGa6 by Materials Project

LuYGa6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with six equivalent LuGa12 cuboctahedra, corners with twelve equivalent GaY2Lu2Ga8 cuboctahedra, edges with six equivalent GaY2Lu2Ga8 cuboctahedra, faces with two equivalent LuGa12 cuboctahedra, faces with six equivalent YGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Lu–Ga bond lengths. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with twelve equivalent YGa12 cuboctahedra, edges with twelve equivalent GaY2Lu2Ga8 cuboctahedra, faces with six equivalent LuGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Y–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Lu, two equivalent Y, and eight Ga atoms to form distorted GaY2Lu2Ga8 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, corners with fourteen equivalent GaY2Lu2Ga8 cuboctahedra, edges with two equivalent LuGa12 cuboctahedra, edges with four equivalent YGa12 cuboctahedra, edges with four equivalent GaY2Lu2Ga8 cuboctahedra, faces with two equivalent LuGa12 cuboctahedra, faces with two equivalent YGa12 cuboctahedra, and faces with six equivalent GaY2Lu2Ga8 cuboctahedra. There are four shorter (2.92 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, two equivalent Y, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2P2H4NO8 by Materials Project

(GaPO4)2NH4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one GaPO4 framework. In the GaPO4 framework, there are two inequivalent Ga+2.50+ sites. In the first Ga+2.50+ site, Ga+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.16 Å. In the second Ga+2.50+ site, Ga+2.50+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.80–1.86 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ga+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗