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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 HfZn2Ga by Materials Project

HfZn2Ga crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded to six equivalent Hf, three equivalent Zn, and three equivalent Ga atoms to form distorted HfHf6Zn3Ga3 cuboctahedra that share corners with six equivalent HfHf6Zn3Ga3 cuboctahedra, corners with six equivalent ZnZn9Ga3 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, faces with six equivalent ZnHf3Zn9 cuboctahedra, and faces with six equivalent GaHf3Zn3Ga6 cuboctahedra. All Hf–Hf bond lengths are 2.99 Å. All Hf–Zn bond lengths are 2.96 Å. All Hf–Ga bond lengths are 2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Hf and nine Zn atoms to form distorted ZnHf3Zn9 cuboctahedra that share corners with six equivalent ZnHf3Zn9 cuboctahedra, corners with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, and faces with twelve ZnHf3Zn9 cuboctahedra. There are three shorter (2.74 Å) and six longer (2.99 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to nine Zn and three equivalent Ga atoms to form distorted ZnZn9Ga3 cuboctahedra that share corners with six equivalent HfHf6Zn3Ga3 cuboctahedra, corners with six equivalent ZnZn9Ga3 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent GaHf3Zn3Ga6 cuboctahedra, and faces with twelve ZnHf3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.99 Å. All Zn–Ga bond lengths are 2.84 Å. Ga is bonded to three equivalent Hf, three equivalent Zn, and six equivalent Ga atoms to form distorted GaHf3Zn3Ga6 cuboctahedra that share corners with six equivalent ZnHf3Zn9 cuboctahedra, corners with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, faces with six equivalent ZnZn9Ga3 cuboctahedra, and faces with six equivalent GaHf3Zn3Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZn2Ga by Materials Project

HfZn2Ga crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to eight equivalent Zn and four equivalent Ga atoms to form HfZn8Ga4 cuboctahedra that share corners with twelve equivalent HfZn8Ga4 cuboctahedra, edges with eight equivalent GaHf4Zn8 cuboctahedra, edges with sixteen equivalent ZnHf4Zn4Ga4 cuboctahedra, faces with four equivalent GaHf4Zn8 cuboctahedra, faces with six equivalent HfZn8Ga4 cuboctahedra, and faces with eight equivalent ZnHf4Zn4Ga4 cuboctahedra. All Hf–Zn bond lengths are 2.87 Å. All Hf–Ga bond lengths are 2.83 Å. Zn is bonded to four equivalent Hf, four equivalent Zn, and four equivalent Ga atoms to form ZnHf4Zn4Ga4 cuboctahedra that share corners with twelve equivalent ZnHf4Zn4Ga4 cuboctahedra, edges with eight equivalent HfZn8Ga4 cuboctahedra, edges with eight equivalent ZnHf4Zn4Ga4 cuboctahedra, edges with eight equivalent GaHf4Zn8 cuboctahedra, faces with four equivalent HfZn8Ga4 cuboctahedra, faces with four equivalent GaHf4Zn8 cuboctahedra, and faces with ten equivalent ZnHf4Zn4Ga4 cuboctahedra. All Zn–Zn bond lengths are 2.83 Å. All Zn–Ga bond lengths are 2.87 Å. Ga is bonded to four equivalent Hf and eight equivalent Zn atoms to form GaHf4Zn8 cuboctahedra that share corners with twelve equivalent GaHf4Zn8 cuboctahedra, edges with eight equivalent HfZn8Ga4 cuboctahedra, edges with sixteen equivalent ZnHf4Zn4Ga4 cuboctahedra, faces with four equivalent HfZn8Ga4 cuboctahedra, faces with six equivalent GaHf4Zn8 cuboctahedra, and faces with eight equivalent ZnHf4Zn4Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗