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DOE OSTI2020

Materials Data on Ga17Rh10 by Materials Project

Rh10Ga17 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.91 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to six Ga atoms. There are four shorter (2.46 Å) and two longer (2.73 Å) Rh–Ga bond lengths. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.56 Å) and four longer (2.64 Å) Rh–Ga bond lengths. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.99 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.55–2.66 Å. In the sixth Rh site, Rh is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.45–2.73 Å. In the seventh Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.49–2.75 Å. In the eighth Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.46–2.85 Å. In the ninth Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.48–2.79 Å. In the tenth Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.53–2.68 Å. In the eleventh Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.51–2.71 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to five Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the third Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to five Rh atoms. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to five Rh atoms. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to five Rh atoms. In the eighth Ga site, Ga is bonded in a 4-coordinate geometry to four Rh atoms. In the ninth Ga site, Ga is bonded in a 2-coordinate geometry to five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Ga5 by Materials Project

Mn2Ga5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mn is bonded to two equivalent Mn and ten Ga atoms to form a mixture of distorted corner, edge, and face-sharing MnMn2Ga10 cuboctahedra. Both Mn–Mn bond lengths are 2.70 Å. There are a spread of Mn–Ga bond distances ranging from 2.61–2.74 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are four shorter (2.66 Å) and two longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.70–2.86 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–2.86 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. There are a spread of Ga–Ga bond distances ranging from 2.66–2.86 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.86 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. There are two shorter (2.65 Å) and two longer (2.74 Å) Ga–Mn bond lengths. Both Ga–Ga bond lengths are 2.70 Å. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mn and six Ga atoms. Both Ga–Ga bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(TiGa2)2 by Materials Project

Ho(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.89 Å) and eight longer (3.32 Å) Ho–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 2.80 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.67 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Ho, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2AlGaNi2 by Materials Project

Ce2Ni2GaAl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, two equivalent Ga, and four Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–2.94 Å. Both Ce–Ga bond lengths are 3.10 Å. There are two shorter (3.26 Å) and two longer (3.27 Å) Ce–Al bond lengths. In the second Ce site, Ce is bonded in a 11-coordinate geometry to five Ni, four Ga, and two equivalent Al atoms. There are four shorter (2.89 Å) and one longer (2.94 Å) Ce–Ni bond lengths. There are two shorter (3.10 Å) and two longer (3.24 Å) Ce–Ga bond lengths. Both Ce–Al bond lengths are 3.26 Å. In the third Ce site, Ce is bonded in a 11-coordinate geometry to five Ni, four Ga, and two equivalent Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–2.96 Å. There are two shorter (3.10 Å) and two longer (3.24 Å) Ce–Ga bond lengths. Both Ce–Al bond lengths are 3.26 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, two equivalent Ga, and four Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.87–2.92 Å. Both Ce–Ga bond lengths are 3.23 Å. There are two shorter (3.13 Å) and two longer (3.25 Å) Ce–Al bond lengths. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, four Ga, and two equivalent Al atoms. There are four shorter (2.89 Å) and one longer (2.93 Å) Ce–Ni bond lengths. All Ce–Ga bond lengths are 3.23 Å. Both Ce–Al bond lengths are 3.13 Å. In the sixth Ce site, Ce is bonded in a 5-coordinate geometry to five Ni, two equivalent Ga, and four Al atoms. There are a spread of Ce–Ni bond distances ranging from 2.88–2.94 Å. Both Ce–Ga bond lengths are 3.24 Å. There are two shorter (3.13 Å) and two longer (3.24 Å) Ce–Al bond lengths. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, two Ga, and one Al atom. There are one shorter (2.72 Å) and one longer (2.73 Å) Ni–Ga bond lengths. The Ni–Al bond length is 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, one Ga, and two Al atoms. The Ni–Ga bond length is 2.74 Å. Both Ni–Al bond lengths are 2.73 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, two Ga, and one Al atom. There are one shorter (2.72 Å) and one longer (2.73 Å) Ni–Ga bond lengths. The Ni–Al bond length is 2.72 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce, one Ga, and two Al atoms. The Ni–Ga bond length is 2.74 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Ni–Al bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to three Ce, two equivalent Ga, and four Al atoms. Both Ni–Ga bond lengths are 2.60 Å. All Ni–Al bond lengths are 2.56 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Ce, four Ga, and two equivalent Al atoms. All Ni–Ga bond lengths are 2.59 Å. Both Ni–Al bond lengths are 2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Ce, four Ni, one Ga, and one Al atom to form distorted GaCe6AlGaNi4 cuboctahedra that share corners with two equivalent GaCe6AlGaNi4 cuboctahedra, corners with two equivalent AlCe6Ga2Ni4 cuboctahedra, edges with two equivalent GaCe6AlGaNi4 cuboctahedra, edges with two equivalent AlCe6Ga2Ni4 cuboctahedra, faces with two equivalent AlCe6Ga2Ni4 cuboctahedra, and faces with four GaCe6AlGaNi4 cuboctahedra. The Ga–Ga bond length is 2.82 Å. The Ga–Al bond length is 2.78 Å. In the second Ga site, Ga is bonded to six Ce, four Ni, and two Al atoms to form GaCe6Al2Ni4 cuboctahedra that share corners with two equivalent GaCe6AlGaNi4 cuboctahedra, corners with two equivalent AlCe6Ga2Ni4 cuboctahedra, a faceface with one AlCe6Ga2Ni4 cuboctahedra, and faces with three GaCe6Al2Ni4 cuboctahedra. There are one shorter (2.78 Å) and one longer (2.79 Å) Ga–Al bond lengths. In the third Ga site, Ga is bonded to six Ce, four Ni, one Ga, and one Al atom to form distorted GaCe6AlGaNi4 cuboctahedra that share corners with four GaCe6AlGaNi4 cuboctahedra, edges with two equivalent GaCe6AlGaNi4 cuboctahedra, edges with two equivalent AlCe6Ga2Ni4 cuboctahedra, a faceface with one AlCe6Ga2Ni4 cuboctahedra, and faces with five GaCe6AlGaNi4 cuboctahedra. The Ga–Al bond length is 2.77 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Ce, four Ni, one Ga, and one Al atom. The Al–Al bond length is 2.77 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six Ce, four Ni, one Ga, and one Al atom. In the third Al site, Al is bonded to six Ce, four Ni, and two Ga atoms to form distorted AlCe6Ga2Ni4 cuboctahedra that share corners with four GaCe6AlGaNi4 cuboctahedra, edges with four GaCe6AlGaNi4 cuboctahedra, faces with two equivalent AlCe6Ga2Ni4 cuboctahedra, and faces with four GaCe6AlGaNi4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ga13 by Materials Project

Nb5Ga13 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded to twelve Ga atoms to form NbGa12 cuboctahedra that share corners with four equivalent NbGa12 cuboctahedra, edges with four equivalent NbGa12 cuboctahedra, edges with eight GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with four GaNb4Ga8 cuboctahedra. There are a spread of Nb–Ga bond distances ranging from 2.69–3.00 Å. In the second Nb site, Nb is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Nb–Ga bond distances ranging from 2.73–2.96 Å. In the third Nb site, Nb is bonded to twelve Ga atoms to form NbGa12 cuboctahedra that share corners with four equivalent NbGa12 cuboctahedra, edges with eight equivalent NbGa12 cuboctahedra, edges with sixteen GaNb4Ga8 cuboctahedra, faces with four equivalent NbGa12 cuboctahedra, and faces with eight GaNb4Ga8 cuboctahedra. There are four shorter (2.69 Å) and eight longer (2.93 Å) Nb–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to four Nb and eight Ga atoms to form distorted GaNb4Ga8 cuboctahedra that share corners with eight equivalent GaNb4Ga8 cuboctahedra, edges with four equivalent GaNb4Ga8 cuboctahedra, edges with eight NbGa12 cuboctahedra, faces with four NbGa12 cuboctahedra, and faces with nine GaNb4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.69–3.00 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Nb and six Ga atoms. There are four shorter (2.69 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 8-coordinate geometry to six equivalent Nb and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the fourth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Nb and eight Ga atoms. All Ga–Ga bond lengths are 2.93 Å. In the fifth Ga site, Ga is bonded to four Nb and eight Ga atoms to form distorted GaNb4Ga8 cuboctahedra that share corners with eight equivalent GaNb4Ga8 cuboctahedra, edges with four equivalent GaNb4Ga8 cuboctahedra, edges with eight NbGa12 cuboctahedra, faces with four NbGa12 cuboctahedra, and faces with nine GaNb4Ga8 cuboctahedra. Both Ga–Ga bond lengths are 3.01 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Nb and six Ga atoms. Both Ga–Ga bond lengths are 2.88 Å. In the seventh Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Nb and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4ZnGa11 by Materials Project

Hf4ZnGa11 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent ZnHf4Ga8 cuboctahedra, corners with eight HfGa12 cuboctahedra, edges with four equivalent HfZn4Ga8 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, a faceface with one ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.08 Å. In the second Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.04 Å. In the third Hf site, Hf is bonded to four equivalent Zn and eight Ga atoms to form HfZn4Ga8 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, faces with four equivalent ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. All Hf–Zn bond lengths are 2.81 Å. There are four shorter (2.83 Å) and four longer (2.99 Å) Hf–Ga bond lengths. In the fourth Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.02 Å. Zn is bonded to four equivalent Hf and eight Ga atoms to form ZnHf4Ga8 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, corners with four equivalent ZnHf4Ga8 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Zn2Ga6 cuboctahedra, faces with four equivalent ZnHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.95 Å) Zn–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded to four Hf, two equivalent Zn, and six Ga atoms to form distorted GaHf4Zn2Ga6 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with two equivalent ZnHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.80 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.80–3.00 Å. In the third Ga site, Ga is bonded to four Hf, two equivalent Zn, and six Ga atoms to form GaHf4Zn2Ga6 cuboctahedra that share corners with twelve GaHf4Zn2Ga6 cuboctahedra, edges with four equivalent ZnHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with two equivalent ZnHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are four shorter (2.80 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four Hf and eight Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Zn2Ga6 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Zn2Ga6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.80–2.96 Å. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. In the seventh Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ga8Ni by Materials Project

Sc2NiGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with eight equivalent ScGa12 cuboctahedra, edges with twelve GaSc4Ga8 cuboctahedra, faces with five equivalent ScGa12 cuboctahedra, and faces with eight GaSc4Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.88–2.96 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.96 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. There are two shorter (2.83 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are one shorter (2.66 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. Both Ga–Ga bond lengths are 2.83 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. There are four shorter (2.95 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the seventh Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with eight equivalent GaSc4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with eight GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with nine GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6(Ga3Co)7 by Materials Project

Ho6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.23 Å) and two longer (3.36 Å) Ho–Co bond lengths. There are a spread of Ho–Ga bond distances ranging from 3.08–3.27 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to one Co and eleven Ga atoms. The Ho–Co bond length is 3.00 Å. There are a spread of Ho–Ga bond distances ranging from 2.90–3.21 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ho and eight equivalent Ga atoms to form face-sharing CoHo4Ga8 cuboctahedra. All Co–Ga bond lengths are 2.81 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.39–2.47 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Ho and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.55 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and three Ga atoms. There are two shorter (2.81 Å) and one longer (2.97 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ho, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaHo4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Ho and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Ho, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.95 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Ho, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Ho, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ga16Co3 by Materials Project

Y4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with eight equivalent YGa12 cuboctahedra, edges with two equivalent GaY4Ga8 cuboctahedra, faces with two equivalent GaY4Ga8 cuboctahedra, faces with five equivalent YGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Y–Ga bond distances ranging from 3.01–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.44 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.03 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.03 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.98 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. Both Ga–Y bond lengths are 3.01 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.03 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Y, one Co, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent YGa12 cuboctahedra, a faceface with one GaY4Ga8 cuboctahedra, and faces with four equivalent YGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Y, one Co, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ga16Co3 by Materials Project

Dy4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with two equivalent GaDy4Ga8 cuboctahedra, faces with two equivalent GaDy4Ga8 cuboctahedra, faces with five equivalent DyGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.97 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. Both Ga–Dy bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Dy, one Co, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the sixth 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 CoGa6 octahedra, edges with four equivalent DyGa12 cuboctahedra, a faceface with one GaDy4Ga8 cuboctahedra, and faces with four equivalent DyGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Dy, one Co, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(TiGa2)2 by Materials Project

Er(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.87 Å) and eight longer (3.32 Å) Er–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 2.79 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga23N5O27 by Materials Project

Ga23N5O27 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three 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 48–61°. There are a spread of Ga–O bond distances ranging from 1.84–2.01 Å. In the second Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form distorted GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaO6 octahedra. The Ga–N bond length is 2.00 Å. There are a spread of Ga–O bond distances ranging from 1.90–2.34 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 52–62°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with four GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.06 Å. In the fifth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.96 Å) and one longer (1.97 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.05–2.10 Å. In the sixth 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 1.90–2.14 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 GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.07 Å. In the eighth 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 56–63°. The Ga–N bond length is 1.89 Å. There are a spread of Ga–O bond distances ranging from 1.96–2.00 Å. In the ninth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaO6 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.10 Å. In the tenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. Both Ga–N bond lengths are 1.97 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.14 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Ga–O bond distances ranging from 1.86–1.95 Å. In the twelfth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.07 Å. In the thirteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ga–O bond distances ranging from 1.91–1.94 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.95 Å) and one longer (1.96 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.08–2.12 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.95 Å. There are two shorter (2.05 Å) and three longer (2.06 Å) Ga–O bond lengths. In the sixteenth 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 GaNO5 octahedra. The Ga–N bond length is 1.93 Å. There are a spread of Ga–O bond distances ranging from 1.99–2.11 Å. In the seventeenth 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 52–61°. The Ga–N bond length is 1.88 Å. There is two shorter (1.92 Å) and one longer (1.93 Å) Ga–O bond length. In the eighteenth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.08 Å. In the nineteenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaN2O4 octahedra. There is one shorter (1.96 Å) and one longer (1.97 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.07–2.11 Å. In the twentieth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.06 Å. In the twenty-first Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. Both Ga–N bond lengths are 1.89 Å. There is one shorter (1.93 Å) and one longer (1.99 Å) Ga–O bond length. In the twenty-second 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 GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.03–2.07 Å. In the twenty-third 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 50–64°. The Ga–N bond length is 1.92 Å. There are a spread of Ga–O bond distances ranging from 1.85–1.98 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ga3+ atoms to form distorted NGa4 trigonal pyramids that share corners with two equivalent NGa4 tetrahedra and corners with two OGa4 trigonal pyramids. In the second N3- site, N3- is bonded to four Ga3+ atoms to form distorted NGa4 tetrahedra that share corners with two equivalent NGa4 trigonal pyramids and corners with two OGa4 trigonal pyramids. In the third N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four 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 distorted trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four 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 to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 tetrahedra, a cornercorner with one NGa4 trigonal pyramid, a cornercorner with one OGa4 trigonal pyramid, and edges with two OGa4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 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. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the seventeenth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ga3+ atoms to form distorted OGa4 trigonal pyramids that share a cornercorner with one NGa4 tetrahedra, a cornercorner with one NGa4 trigonal pyramid, a cornercorner with one OGa4 trigonal pyramid, and edges with two OGa4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twentieth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ga3+ atoms to form distorted edge-sharing OGa4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(VGa2)2 by Materials Project

Zr3(VGa2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 3.07 Å. There are a spread of Zr–Ga bond distances ranging from 2.77–2.97 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to two equivalent V and eight Ga atoms. Both Zr–V bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.96–3.15 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to two equivalent V and six Ga atoms. Both Zr–V bond lengths are 2.92 Å. There are a spread of Zr–Ga bond distances ranging from 2.77–2.96 Å. In the fourth Zr site, Zr is bonded to seven Ga atoms to form a mixture of distorted edge and corner-sharing ZrGa7 pentagonal bipyramids. There are a spread of Zr–Ga bond distances ranging from 2.73–3.06 Å. In the fifth Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 2.98 Å. There are a spread of Zr–Ga bond distances ranging from 2.73–2.99 Å. In the sixth Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent V and seven Ga atoms. Both Zr–V bond lengths are 3.02 Å. There are a spread of Zr–Ga bond distances ranging from 2.90–2.97 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of V–Ga bond distances ranging from 2.59–2.79 Å. In the second V site, V is bonded in a 12-coordinate geometry to five Zr, two equivalent V, and five Ga atoms. There are one shorter (2.53 Å) and one longer (2.89 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.59–2.64 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four equivalent V atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to seven Zr and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.79 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to five Zr and four V atoms. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, two equivalent V, and three Ga atoms. The Ga–Ga bond length is 2.65 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four Zr, four V, and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(TiGa2)2 by Materials Project

Lu(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.86 Å) and eight longer (3.31 Å) Lu–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 2.78 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.66 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms. There are two shorter (2.66 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, 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 Lu, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Lu, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(TiGa2)2 by Materials Project

Tm(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.88 Å) and eight longer (3.31 Å) Tm–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 2.72 Å. All Ti–Ga bond lengths are 2.79 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(TiGa2)2 by Materials Project

Tb(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.90 Å) and eight longer (3.32 Å) Tb–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 2.72 Å. All Ti–Ga bond lengths are 2.80 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are two shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.68 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.68 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms. There are one shorter (2.68 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tb, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga40CuMo8 by Materials Project

Mo8CuGa40 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 9-coordinate geometry to one Cu and nine Ga atoms. The Mo–Cu bond length is 3.02 Å. There are a spread of Mo–Ga bond distances ranging from 2.59–2.70 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 2.56–2.70 Å. Cu is bonded in a 6-coordinate geometry to two equivalent Mo and six equivalent Ga atoms. All Cu–Ga bond lengths are 2.75 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 (3.03 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 2.72–2.97 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 three Ga atoms. The Ga–Ga bond length is 2.93 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and three Ga atoms. There are one shorter (2.78 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to two Mo, one Cu, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Ga5Mo)8 by Materials Project

Pr(MoGa5)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to two equivalent Mo and twelve Ga atoms. Both Pr–Mo bond lengths are 3.26 Å. There are six shorter (3.08 Å) and six longer (3.73 Å) Pr–Ga bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 10-coordinate geometry to one Pr and nine Ga atoms. There are a spread of Mo–Ga bond distances ranging from 2.61–2.65 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 2.57–2.70 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 (2.91 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 one Pr, two equivalent Mo, and two equivalent Ga atoms. There are one shorter (2.77 Å) and one longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two equivalent Mo and one Ga atom. In the fifth Ga site, Ga is bonded in a distorted bent 150 degrees geometry to two Mo and one Ga atom. In the sixth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mo and one Ga atom. The Ga–Ga bond length is 2.68 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two Mo and two equivalent Ga atoms. There are one shorter (2.75 Å) and one longer (2.90 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 8-coordinate geometry to one Pr, two Mo, and five Ga atoms.

36 MATERIALS SCIENCE↗