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DOE OSTI2020

Materials Data on Tm2Ga8Co by Materials Project

Tm2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve Ga atoms to form TmGa12 cuboctahedra that share corners with eight equivalent TmGa12 cuboctahedra, edges with twelve GaTm4Ga8 cuboctahedra, faces with five equivalent TmGa12 cuboctahedra, and faces with eight GaTm4Ga8 cuboctahedra. There are a spread of Tm–Ga bond distances ranging from 2.96–3.01 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with four equivalent GaTm4Ga8 cuboctahedra, edges with eight equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with twelve GaTm4Ga8 cuboctahedra. There are four shorter (2.98 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Tm and eight Ga atoms to form distorted GaTm4Ga8 cuboctahedra that share corners with eight equivalent GaTm4Ga8 cuboctahedra, edges with four equivalent TmGa12 cuboctahedra, edges with eight equivalent GaTm4Ga8 cuboctahedra, faces with four equivalent TmGa12 cuboctahedra, and faces with nine GaTm4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. There are one shorter (2.56 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. The Ga–Ga bond length is 2.56 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. Both Ga–Tm bond lengths are 2.96 Å. All Ga–Ga bond lengths are 2.99 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven Ga atoms. Both Ga–Tm bond lengths are 2.96 Å. Both Ga–Ga bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(TiGa2)2 by Materials Project

Y(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.90 Å) and eight longer (3.33 Å) Y–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.74 Å. All Ti–Ga bond lengths are 2.80 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. There are one shorter (2.66 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. There are one shorter (2.66 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.66 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(GaFe)6 by Materials Project

HoFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ho is bonded to twelve Fe and eight Ga atoms to form distorted HoGa8Fe12 hexagonal bipyramids that share corners with eight equivalent HoGa8Fe12 hexagonal bipyramids, faces with twenty-four FeHo2Ga6Fe4 cuboctahedra, and faces with two equivalent HoGa8Fe12 hexagonal bipyramids. There are four shorter (3.26 Å) and eight longer (3.29 Å) Ho–Fe bond lengths. There are a spread of Ho–Ga bond distances ranging from 2.84–2.98 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, four Fe, and six Ga atoms to form distorted FeHo2Ga6Fe4 cuboctahedra that share corners with fourteen FeHo2Ga6Fe4 cuboctahedra, edges with six FeHo2Ga6Fe4 cuboctahedra, faces with ten FeHo2Ga6Fe4 cuboctahedra, and faces with four equivalent HoGa8Fe12 hexagonal bipyramids. There are two shorter (2.51 Å) and two longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.55–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Ho, four equivalent Fe, and six Ga atoms to form distorted FeHo2Ga6Fe4 cuboctahedra that share corners with fourteen FeHo2Ga6Fe4 cuboctahedra, edges with seven FeHo2Ga6Fe4 cuboctahedra, faces with nine FeHo2Ga6Fe4 cuboctahedra, and faces with four equivalent HoGa8Fe12 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.57–2.64 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, six Fe, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.71 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, six Fe, and one Ga atom. The Ga–Ho bond length is 2.84 Å. Both Ga–Fe bond lengths are 2.64 Å. The Ga–Ga bond length is 2.83 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, six Fe, and one Ga atom. The Ga–Ho bond length is 2.84 Å. All Ga–Fe bond lengths are 2.61 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Ho, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.64 Å. The Ga–Ga bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga8Fe by Materials Project

Er2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with eight equivalent ErGa12 cuboctahedra, edges with twelve GaEr4Ga8 cuboctahedra, faces with five equivalent ErGa12 cuboctahedra, and faces with eight GaEr4Ga8 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 2.98–3.03 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.47 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. There are one shorter (2.54 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. Both Ga–Er bond lengths are 2.98 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Er, two equivalent Fe, and seven Ga atoms. Both Ga–Er bond lengths are 2.98 Å. Both Ga–Ga bond lengths are 2.95 Å. In the fifth Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with twelve GaEr4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with eight equivalent GaEr4Ga8 cuboctahedra, edges with four equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with nine GaEr4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ga4Sb5 by Materials Project

Ba3Ga4Sb5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb3- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with two equivalent BaSb6 pentagonal pyramids, a cornercorner with one GaSb4 tetrahedra, an edgeedge with one BaSb6 pentagonal pyramid, edges with two equivalent GaSb4 tetrahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.58–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.79 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.50–3.98 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb7 pentagonal bipyramids, corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, an edgeedge with one BaSb7 pentagonal bipyramid, edges with two equivalent BaSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.71 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.69 Å. There are eight inequivalent Ga+2.25+ sites. In the first Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the second Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.72 Å) and two longer (2.76 Å) Ga–Sb bond lengths. In the third Ga+2.25+ site, Ga+2.25+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one BaSb6 pentagonal pyramid. There are a spread of Ga–Sb bond distances ranging from 2.74–2.80 Å. In the fourth Ga+2.25+ site, Ga+2.25+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share a cornercorner with one BaSb7 pentagonal bipyramid, corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, and an edgeedge with one BaSb6 pentagonal pyramid. There are one shorter (2.74 Å) and three longer (2.76 Å) Ga–Sb bond lengths. In the fifth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.74 Å) and one longer (2.77 Å) Ga–Sb bond lengths. In the sixth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.72 Å) and two longer (2.75 Å) Ga–Sb bond lengths. In the seventh Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.76 Å) and one longer (2.89 Å) Ga–Sb bond lengths. In the eighth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.82 Å) and one longer (2.83 Å) Ga–Sb bond lengths. There are ten inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the second Sb3- site, Sb3- is bonded to four Ba2+ and two equivalent Ga+2.25+ atoms to form distorted edge-sharing SbBa4Ga2 octahedra. In the third Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form SbBa3Ga3 octahedra that share corners with four SbBa5Ga octahedra and edges with five SbBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 19–72°. In the fourth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form a mixture of edge and corner-sharing SbBa3Ga3 octahedra. The corner-sharing octahedral tilt angles are 75°. In the fifth Sb3- site, Sb3- is bonded in a 3-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the sixth Sb3- site, Sb3- is bonded to five Ba2+ and one Ga+2.25+ atom to form a mixture of distorted edge and corner-sharing SbBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 19–29°. In the seventh Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ba2+ and two Ga+2.25+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the ninth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form a mixture of edge and corner-sharing SbBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 22–75°. In the tenth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form SbBa3Ga3 octahedra that share corners with four SbBa3Ga3 octahedra and edges with five SbBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 29–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGa11O18 by Materials Project

NaGa11O18 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.95 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two GaO6 octahedra, corners with three GaO4 tetrahedra, and edges with four GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Ga–O bond distances ranging from 1.94–2.15 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ga–O bond distances ranging from 1.93–2.08 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two GaO6 octahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. In the fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with four GaO4 tetrahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of Ga–O bond distances ranging from 1.93–2.09 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with eight GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. In the seventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one GaO6 octahedra, corners with eight GaO4 tetrahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ga–O bond distances ranging from 2.03–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to one Na and three Ga atoms to form corner-sharing ONaGa3 trigonal pyramids. In the second O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that share corners with two ONaGa3 trigonal pyramids and an edgeedge with one OGa4 trigonal pyramid. In the third O site, O is bonded in a trigonal non-coplanar geometry to one Na and two equivalent Ga atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ga atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na and three Ga atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to one Na and three Ga atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Ga atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na and three Ga atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga40Mo8Au by Materials Project

Mo8AuGa40 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Au and nine Ga atoms. The Mo–Au bond length is 3.04 Å. There are a spread of Mo–Ga bond distances ranging from 2.61–2.68 Å. In the second Mo site, Mo is bonded in a distorted q6 geometry to ten Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.56–2.71 Å. Au is bonded in a distorted octahedral geometry to two equivalent Mo and six equivalent Ga atoms. All Au–Ga bond lengths are 2.78 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve Ga atoms. There are six shorter (2.92 Å) and six longer (3.02 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a distorted linear geometry to two equivalent Mo atoms. In the third Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.98 Å. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and two Ga atoms. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and two Ga atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and two equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and one Ga atom. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Au, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGa2Co by Materials Project

HfCoGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 2.66 Å. There are four shorter (2.93 Å) and four longer (3.02 Å) Hf–Ga bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 2.87 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Hf–Ga bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Co and ten Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.68–2.90 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.33 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to three Co and nine Ga atoms. There are two shorter (2.72 Å) and one longer (3.06 Å) Hf–Co bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.79–3.05 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four Hf and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.44–2.61 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.58 Å. In the third Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to five Hf, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–3.11 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to four Hf, three Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.84 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, three Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Co, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGa2Ni by Materials Project

HfNiGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 2.67 Å. There are four shorter (2.92 Å) and four longer (3.04 Å) Hf–Ga bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Hf–Ni bond lengths are 2.92 Å. There are four shorter (2.92 Å) and four longer (2.94 Å) Hf–Ga bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. There are a spread of Hf–Ni bond distances ranging from 2.68–2.83 Å. There are a spread of Hf–Ga bond distances ranging from 2.84–3.34 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Hf–Ni bond distances ranging from 2.81–3.21 Å. There are a spread of Hf–Ga bond distances ranging from 2.81–3.12 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Hf and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.61 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.59 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Hf and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.53 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, three Ni, and three Ga atoms. There are two shorter (2.77 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to four Hf, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.89 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, three Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga9Ru5 by Materials Project

Sm2Ru5Ga9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the third Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.44–2.97 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. In the third Ru site, Ru is bonded to four Sm and eight Ga atoms to form RuSm4Ga8 cuboctahedra that share corners with four equivalent RuSm4Ga8 cuboctahedra, edges with four equivalent GaSm4Ru2 octahedra, and faces with four SmGa10Ru2 cuboctahedra. All Ru–Ga bond lengths are 2.76 Å. In the fourth Ru site, Ru is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.44–2.97 Å. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. In the sixth Ru site, Ru is bonded to four Sm and eight Ga atoms to form RuSm4Ga8 cuboctahedra that share corners with four equivalent RuSm4Ga8 cuboctahedra, edges with four equivalent GaSm4Ru2 octahedra, and faces with four SmGa10Ru2 cuboctahedra. All Ru–Ga bond lengths are 2.76 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two Sm, five Ru, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four Sm and two Ru atoms to form GaSm4Ru2 octahedra that share corners with four equivalent GaSm4Ru2 octahedra and edges with four equivalent RuSm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two Sm, five Ru, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.82 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(TiGa2)2 by Materials Project

Sc(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.81 Å) and eight longer (3.31 Å) Sc–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.73 Å. All Ti–Ga bond lengths are 2.75 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are one shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are one shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Sc, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa2Co3 by Materials Project

NdCo3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.94–3.27 Å. All Nd–Ga bond lengths are 3.17 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. All Nd–Co bond lengths are 3.09 Å. There are four shorter (3.35 Å) and eight longer (3.36 Å) Nd–Ga bond lengths. In the third Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.93–3.27 Å. There are two shorter (3.17 Å) and four longer (3.18 Å) Nd–Ga bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the fourth Co site, Co is bonded to four Nd, four Co, and four Ga atoms to form CoNd4Ga4Co4 cuboctahedra that share corners with eight CoNd4Ga4Co4 cuboctahedra, corners with eight GaNd4Ga2Co6 cuboctahedra, edges with ten GaNd4Ga2Co6 cuboctahedra, faces with four GaNd4Ga2Co6 cuboctahedra, and faces with six CoNd4Ga4Co4 cuboctahedra. All Co–Ga bond lengths are 2.53 Å. In the fifth Co site, Co is bonded to four Nd, four equivalent Co, and four Ga atoms to form distorted CoNd4Ga4Co4 cuboctahedra that share corners with eight equivalent CoNd4Ga4Co4 cuboctahedra, corners with eight GaNd4Ga2Co6 cuboctahedra, edges with ten GaNd4Ga2Co6 cuboctahedra, faces with four GaNd4Ga2Co6 cuboctahedra, and faces with six CoNd4Ga4Co4 cuboctahedra. All Co–Ga bond lengths are 2.53 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four Nd, six Co, and two Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. Both Ga–Ga bond lengths are 2.70 Å. In the second Ga site, Ga is bonded to four Nd, six Co, and two equivalent Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two equivalent CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. Both Ga–Ga bond lengths are 2.70 Å. In the third Ga site, Ga is bonded to four Nd, six Co, and two Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. In the fourth Ga site, Ga is bonded to four Nd, six Co, and two equivalent Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two equivalent CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa2Ni by Materials Project

ZrNiGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Zr–Ni bond distances ranging from 2.84–3.24 Å. There are a spread of Zr–Ga bond distances ranging from 2.83–3.13 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. There are one shorter (2.72 Å) and three longer (2.82 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.36 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Zr–Ni bond lengths are 2.94 Å. There are four shorter (2.95 Å) and four longer (2.96 Å) Zr–Ga bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Zr–Ni bond lengths are 2.71 Å. There are four shorter (2.96 Å) and four longer (3.06 Å) Zr–Ga bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.62 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Zr and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.54 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Zr and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to four Zr, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Zr, three Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Ni, and three Ga atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to five Zr, three Ni, and three Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa2Co by Materials Project

ZrCoGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three Co and nine Ga atoms. There are two shorter (2.76 Å) and one longer (3.06 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.82–3.06 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Co and ten Ga atoms. There are a spread of Zr–Co bond distances ranging from 2.70–2.89 Å. There are a spread of Zr–Ga bond distances ranging from 2.85–3.34 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Zr–Co bond lengths are 2.89 Å. There are four shorter (2.90 Å) and four longer (3.01 Å) Zr–Ga bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Zr–Co bond lengths are 2.68 Å. There are four shorter (2.95 Å) and four longer (3.06 Å) Zr–Ga bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.59 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.52 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to four Zr and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.45–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to four Zr, three Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.98 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Zr, three Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Co, and three Ga atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to five Zr, three Co, and three Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn8Zn14Ga27 by Materials Project

Mn8Zn14Ga27 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to three Zn and seven Ga atoms. There are a spread of Mn–Zn bond distances ranging from 2.69–2.78 Å. There are a spread of Mn–Ga bond distances ranging from 2.43–2.50 Å. In the second Mn site, Mn is bonded in a 10-coordinate geometry to four Zn and six Ga atoms. There are one shorter (2.71 Å) and three longer (2.81 Å) Mn–Zn bond lengths. There are three shorter (2.43 Å) and three longer (2.47 Å) Mn–Ga bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to two equivalent Mn and six equivalent Ga atoms. All Zn–Ga bond lengths are 2.73 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to two Mn, five Zn, and four Ga atoms. There are a spread of Zn–Zn bond distances ranging from 2.74–2.80 Å. There are a spread of Zn–Ga bond distances ranging from 2.72–2.82 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Mn, five Zn, and four Ga atoms. All Zn–Zn bond lengths are 2.77 Å. There are a spread of Zn–Ga bond distances ranging from 2.71–2.83 Å. In the fourth Zn site, Zn is bonded in a cuboctahedral geometry to twelve Zn atoms. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mn, two equivalent Zn, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.78 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Mn, two equivalent Zn, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.88 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to two Mn, one Zn, and five Ga atoms. There are one shorter (2.71 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mn, two Zn, and five Ga atoms. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Mn, four Zn, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ga10Ni by Materials Project

Pr3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Ga atoms to form a mixture of edge and face-sharing PrGa12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.28 Å) Pr–Ga bond lengths. In the second Pr site, Pr is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.19–3.40 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.50 Å) and four longer (2.52 Å) Ni–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 Pr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.45–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Pr and three Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and three Ga atoms. The Ga–Ga bond length is 2.61 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ni, and three Ga atoms. The Ga–Ga bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(GaFe)6 by Materials Project

Yb(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Yb is bonded to twelve Fe and eight Ga atoms to form distorted YbGa8Fe12 hexagonal bipyramids that share corners with eight equivalent YbGa8Fe12 hexagonal bipyramids, faces with twenty-four FeYb2Ga6Fe4 cuboctahedra, and faces with two equivalent YbGa8Fe12 hexagonal bipyramids. There are four shorter (3.27 Å) and eight longer (3.28 Å) Yb–Fe bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.79–2.95 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Yb, four equivalent Fe, and six Ga atoms to form distorted FeYb2Ga6Fe4 cuboctahedra that share corners with fourteen FeYb2Ga6Fe4 cuboctahedra, edges with seven FeYb2Ga6Fe4 cuboctahedra, faces with nine FeYb2Ga6Fe4 cuboctahedra, and faces with four equivalent YbGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.56–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Yb, four Fe, and six Ga atoms to form distorted FeYb2Ga6Fe4 cuboctahedra that share corners with fourteen FeYb2Ga6Fe4 cuboctahedra, edges with six FeYb2Ga6Fe4 cuboctahedra, faces with ten FeYb2Ga6Fe4 cuboctahedra, and faces with four equivalent YbGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are two shorter (2.54 Å) and four longer (2.59 Å) Fe–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. The Ga–Yb bond length is 2.79 Å. There are four shorter (2.59 Å) and two longer (2.61 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.91 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. The Ga–Yb bond length is 2.79 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Yb, six Fe, and three Ga atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Yb, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.61 Å. The Ga–Ga bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga8Co by Materials Project

Sm2CoGa8 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 a spread of Sm–Ga bond distances ranging from 3.03–3.08 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.50 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.04 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 (2.57 Å) and two longer (3.00 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.03 Å. There are two shorter (3.00 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. Both Ga–Sm bond lengths are 3.03 Å. Both Ga–Ga bond lengths are 3.00 Å. In the fifth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Sm atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sm and four Ga atoms.

36 MATERIALS SCIENCE↗