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DOE OSTI2020

Materials Data on Nb12Al3Ga by Materials Project

Nb12GaAl3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.19 Å. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Al bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are one shorter (2.61 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.91 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.60–3.18 Å. All Nb–Al bond lengths are 2.91 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.19 Å. Both Nb–Ga bond lengths are 2.91 Å. Both Nb–Al bond lengths are 2.90 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, one Ga, and three Al atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Nb–Nb bond lengths. The Nb–Ga bond length is 2.91 Å. All Nb–Al bond lengths are 2.91 Å. Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent GaNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent GaNb12 cuboctahedra, and faces with four equivalent AlNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent GaNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6AlGa by Materials Project

Nb6GaAl crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.55–3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. Both Nb–Nb bond lengths are 3.18 Å. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Ga, and two equivalent Al atoms. Both Nb–Ga bond lengths are 2.92 Å. Both Nb–Al bond lengths are 2.90 Å. Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra. Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2(AlGa)3 by Materials Project

Nb2(GaAl)3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nb is bonded to six Ga and six Al atoms to form NbAl6Ga6 cuboctahedra that share corners with four equivalent NbAl6Ga6 cuboctahedra, corners with eight equivalent AlNb4Al2Ga6 cuboctahedra, edges with four equivalent AlNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with twelve GaNb4Al4Ga4 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra. All Nb–Ga bond lengths are 2.90 Å. There are four shorter (2.71 Å) and two longer (2.90 Å) Nb–Al bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with twelve GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with sixteen AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with four equivalent AlNb4Al2Ga6 cuboctahedra, and faces with ten GaNb4Al4Ga4 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. All Ga–Al bond lengths are 2.91 Å. In the second Ga site, Ga is bonded to four equivalent Nb and eight Al atoms to form GaNb4Al8 cuboctahedra that share corners with twelve GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra. There are four shorter (2.71 Å) and four longer (2.89 Å) Ga–Al bond lengths. In the third Ga site, Ga is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with four equivalent GaNb4Al4Ga4 cuboctahedra, corners with eight equivalent AlNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al8 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six AlNb4Al2Ga6 cuboctahedra, and faces with eight GaNb4Al4Ga4 cuboctahedra. All Ga–Al bond lengths are 2.91 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb, six Ga, and two equivalent Al atoms to form AlNb4Al2Ga6 cuboctahedra that share corners with four equivalent AlNb4Al2Ga6 cuboctahedra, corners with eight equivalent NbAl6Ga6 cuboctahedra, edges with twelve GaNb4Al4Ga4 cuboctahedra, edges with twelve AlNb4Al2Ga6 cuboctahedra, faces with six equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with six AlNb4Al2Ga6 cuboctahedra. Both Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form distorted AlNb4Al4Ga4 cuboctahedra that share corners with four equivalent AlNb4Al4Ga4 cuboctahedra, corners with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al8 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗