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DOE OSTI2020

Materials Data on Sr8Ga7 by Materials Project

Ga7Sr8 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.40 Å) and three longer (3.47 Å) Sr–Ga bond lengths. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.38 Å) and three longer (3.40 Å) Sr–Ga bond lengths. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sr–Ga bond distances ranging from 3.28–3.53 Å. In the fourth Sr site, Sr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sr–Ga bond distances ranging from 3.27–3.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.76 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.69 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sr and three Ga atoms. Both Ga–Ga bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13(Ga7Cu2)3 by Materials Project

Li13Cu6Ga21 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 1-coordinate geometry to two equivalent Li, two equivalent Cu, and eleven Ga atoms. Both Li–Li bond lengths are 2.93 Å. Both Li–Cu bond lengths are 2.96 Å. There are a spread of Li–Ga bond distances ranging from 2.76–3.07 Å. In the second Li site, Li is bonded in a 12-coordinate geometry to four Li, three equivalent Cu, and nine Ga atoms. There are one shorter (3.01 Å) and three longer (3.16 Å) Li–Li bond lengths. All Li–Cu bond lengths are 3.11 Å. There are a spread of Li–Ga bond distances ranging from 2.84–3.01 Å. In the third Li site, Li is bonded in a 9-coordinate geometry to three Li, three equivalent Cu, and seven Ga atoms. There are two shorter (2.90 Å) and one longer (3.25 Å) Li–Cu bond lengths. There are a spread of Li–Ga bond distances ranging from 2.86–3.00 Å. Cu is bonded in a 12-coordinate geometry to six Li and six Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.42–2.74 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Li, two equivalent Cu, and four Ga atoms to form a mixture of distorted edge, corner, and face-sharing GaLi6Ga4Cu2 cuboctahedra. There are three shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three equivalent Li, two equivalent Cu, and five Ga atoms. The Ga–Ga bond length is 2.54 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Li, one Cu, and five equivalent Ga atoms. There are one shorter (2.66 Å) and four longer (2.69 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17In12Ga29 by Materials Project

Na17(In3Ga7)4Ga crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight gallium molecules and one Na17(In3Ga7)4 framework. In the Na17(In3Ga7)4 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to four equivalent In and six Ga atoms. There are two shorter (3.36 Å) and two longer (3.42 Å) Na–In bond lengths. There are a spread of Na–Ga bond distances ranging from 3.34–3.41 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to three equivalent In and nine Ga atoms. All Na–In bond lengths are 3.44 Å. There are three shorter (3.20 Å) and six longer (3.27 Å) Na–Ga bond lengths. In the third Na site, Na is bonded in a 12-coordinate geometry to twelve equivalent Ga atoms. All Na–Ga bond lengths are 3.18 Å. In is bonded in a 11-coordinate geometry to five Na, three equivalent In, and three Ga atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) In–In bond lengths. There are one shorter (2.90 Å) and two longer (3.33 Å) In–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to five Na, one In, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.79 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to five Na and six Ga atoms. There are one shorter (2.65 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent In and one Ga atom. The Ga–Ga bond length is 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Ga3Te5)8 by Materials Project

Li7(Ga3Te5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with two equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Li–Te bond distances ranging from 3.00–3.48 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.67–2.70 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.68–2.71 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Te+1.98- atoms. There are a spread of Li–Te bond distances ranging from 2.77–2.81 Å. In the fifth Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Li–Te bond distances ranging from 2.99–3.46 Å. In the sixth Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with three LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of Li–Te bond distances ranging from 3.00–3.48 Å. In the seventh Li1+ site, Li1+ is bonded to six Te+1.98- atoms to form distorted LiTe6 octahedra that share corners with two LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Li–Te bond distances ranging from 3.01–3.51 Å. There are twenty-four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.70 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the ninth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the tenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.72 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.72 Å. In the twelfth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.62–2.71 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the eighteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the nineteenth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.70 Å. In the twentieth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. In the twenty-first Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the twenty-second Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.71 Å. In the twenty-third Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one LiTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.72 Å. In the twenty-fourth Ga3+ site, Ga3+ is bonded to four Te+1.98- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are forty inequivalent Te+1.98- sites. In the first Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the second Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the third Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the fourth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the fifth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the sixth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the ninth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the tenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the eleventh Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the twelfth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the thirteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fifteenth Te+1.98- site, Te+1.98- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms. In the sixteenth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the seventeenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighteenth Te+1.98- site, Te+1.98- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the nineteenth Te+1.98- site, Te+1.98- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ga3+ atoms. In the twentieth Te+1.98- site, Te+1.98- is bonded in a 4-coordinate geometry to two Li1+ and two Ga3+ atoms. In th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(CrGa3)2 by Materials Project

Hf3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent Cr and nine Ga atoms. Both Hf–Cr bond lengths are 2.99 Å. There are a spread of Hf–Ga bond distances ranging from 2.81–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Hf–Cr bond lengths are 3.05 Å. There are a spread of Hf–Ga bond distances ranging from 2.69–2.91 Å. Cr is bonded to four Hf, two equivalent Cr, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CrHf4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.66 Å. There are a spread of Cr–Ga bond distances ranging from 2.51–2.76 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four Hf, two equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are one shorter (2.55 Å) and one longer (2.77 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGa by Materials Project

SrGa crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sr–Ga bond distances ranging from 3.28–3.68 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sr–Ga bond distances ranging from 3.31–3.58 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Ga atoms. There are three shorter (3.38 Å) and three longer (3.42 Å) Sr–Ga bond lengths. In the fourth Sr site, Sr is bonded in a 1-coordinate geometry to seven Ga atoms. There are a spread of Sr–Ga bond distances ranging from 3.09–3.51 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sr and three Ga atoms. There are two shorter (2.72 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 7-coordinate geometry to seven Sr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(MnGa3)2 by Materials Project

Zr3(MnGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to two equivalent Mn and nine Ga atoms. Both Zr–Mn bond lengths are 3.01 Å. There are a spread of Zr–Ga bond distances ranging from 2.82–3.02 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Mn and seven Ga atoms. All Zr–Mn bond lengths are 3.08 Å. There are a spread of Zr–Ga bond distances ranging from 2.72–2.96 Å. Mn is bonded to four Zr, two equivalent Mn, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing MnZr4Mn2Ga6 cuboctahedra. Both Mn–Mn bond lengths are 2.70 Å. There are a spread of Mn–Ga bond distances ranging from 2.51–2.77 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Zr, four equivalent Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Zr and four equivalent Mn atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are one shorter (2.59 Å) and one longer (2.81 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ga7Ag by Materials Project

Ba2AgGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to two equivalent Ag and fourteen Ga atoms. Both Ba–Ag bond lengths are 3.61 Å. There are a spread of Ba–Ga bond distances ranging from 3.52–3.61 Å. Ag is bonded in a 12-coordinate geometry to four equivalent Ba and eight Ga atoms. There are four shorter (2.70 Å) and four longer (3.27 Å) Ag–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ba, two equivalent Ag, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ba and five Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Ga atoms. In the fourth Ga site, Ga is bonded to four equivalent Ba, four equivalent Ag, and four equivalent Ga atoms to form a mixture of distorted corner and face-sharing GaBa4Ga4Ag4 cuboctahedra. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(VGa3)2 by Materials Project

Hf3(VGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent V and nine Ga atoms. Both Hf–V bond lengths are 3.02 Å. There are a spread of Hf–Ga bond distances ranging from 2.84–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent V and seven Ga atoms. All Hf–V bond lengths are 3.09 Å. There are a spread of Hf–Ga bond distances ranging from 2.74–2.94 Å. V is bonded to four Hf, two equivalent V, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing VHf4V2Ga6 cuboctahedra. Both V–V bond lengths are 2.69 Å. There are a spread of V–Ga bond distances ranging from 2.56–2.79 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to four Hf, two equivalent V, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent V, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent V atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are one shorter (2.58 Å) and one longer (2.80 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(CrGa3)2 by Materials Project

Zr3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to two equivalent Cr and nine Ga atoms. Both Zr–Cr bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.84–3.05 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Zr–Cr bond lengths are 3.08 Å. There are a spread of Zr–Ga bond distances ranging from 2.72–2.93 Å. Cr is bonded to four Zr, two equivalent Cr, and six Ga atoms to form a mixture of distorted edge, face, and corner-sharing CrZr4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.68 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.78 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Zr, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Zr and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are one shorter (2.57 Å) and one longer (2.79 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ga8 by Materials Project

Ca3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve Ga atoms to form a mixture of face and edge-sharing CaGa12 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.31 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 10-coordinate geometry to fourteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.28–3.48 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCa4Ga8 cuboctahedra. There are four shorter (2.65 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UGa5Ni by Materials Project

UNiGa5 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 four equivalent UGa12 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra. There are eight shorter (2.97 Å) and four longer (3.01 Å) U–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.51 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.01 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Ni, and seven Ga atoms. There are one shorter (2.66 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Ni, and seven Ga atoms. There are two shorter (2.97 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with four equivalent GaU4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga9Ir2 by Materials Project

Ir2Ga9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.49–2.71 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.49–2.66 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two Ir atoms. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ir atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two Ir atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two Ir atoms. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Ir atoms. In the sixth Ga site, Ga is bonded in a distorted bent 120 degrees geometry to two Ir atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Ir atoms. In the eighth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Ir atoms. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga9Rh2 by Materials Project

Rh2Ga9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.49–2.67 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.49–2.72 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted linear geometry to two Rh atoms. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two Rh atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two Rh atoms. In the fifth Ga site, Ga is bonded in a distorted bent 120 degrees geometry to two Rh atoms. In the sixth Ga site, Ga is bonded in a distorted bent 120 degrees geometry to two Rh atoms. In the seventh Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Rh atoms. In the eighth Ga site, Ga is bonded in a 2-coordinate geometry to two Rh atoms. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga12Ni by Materials Project

Ce2NiGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.17–3.37 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.50 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Ce and three Ga atoms. There are one shorter (2.59 Å) and two longer (2.62 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. The Ga–Ga bond length is 2.43 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–3.02 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga12Cu by Materials Project

Ce2CuGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to fourteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.20–3.42 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.54 Å) and four longer (2.55 Å) Cu–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Ce and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.04 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.45 Å) and four longer (2.62 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Cu, and three Ga atoms. The Ga–Ga bond length is 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa2 by Materials Project

MgGa2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.83–3.18 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.86–3.23 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Mg and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.09 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Mg and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.69 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to three Mg and five Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Mg and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbGa2Ge3 by Materials Project

YbGa2Ge3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to six Ga and seven Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.09–3.55 Å. There are a spread of Yb–Ge bond distances ranging from 3.11–3.23 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six Ga and nine Ge atoms. There are a spread of Yb–Ga bond distances ranging from 3.16–3.58 Å. There are a spread of Yb–Ge bond distances ranging from 3.06–3.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two Yb and four Ge atoms. There are three shorter (2.50 Å) and one longer (2.53 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Yb and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.50–2.61 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to three Yb and four Ge atoms. There are three shorter (2.55 Å) and one longer (2.60 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Yb and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.50–2.57 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Yb, two Ga, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, one Ga, and three Ge atoms. The Ge–Ge bond length is 2.59 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, three Ga, and one Ge atom. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Yb, three Ga, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Yb and four Ga atoms. In the sixth Ge site, Ge is bonded in a 3-coordinate geometry to three equivalent Yb, three Ga, and one Ge atom.

36 MATERIALS SCIENCE↗