Materials Data on Ho4Ga16Co3 by Materials Project
Ho4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with eight equivalent HoGa12 cuboctahedra, edges with two equivalent GaHo4Ga8 cuboctahedra, faces with two equivalent GaHo4Ga8 cuboctahedra, faces with five equivalent HoGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Ho–Ga bond distances ranging from 2.99–3.03 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 GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.42 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Ho, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.81 Å. In the second Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent HoGa12 cuboctahedra, a faceface with one GaHo4Ga8 cuboctahedra, and faces with four equivalent HoGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.87 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ho, one Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–3.01 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Co, and seven Ga atoms. Both Ga–Ho bond lengths are 2.99 Å. There are one shorter (2.81 Å) and one longer (2.96 Å) Ga–Ga bond lengths.