DOI: 10.17188/1275704
title: Materials Data on Sm4Ga16Co3 by Materials Project

description: Sm4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ga atoms to form SmGa12 cuboctahedra that share corners with eight equivalent SmGa12 cuboctahedra, edges with two equivalent GaSm4Ga8 cuboctahedra, faces with two equivalent GaSm4Ga8 cuboctahedra, faces with five equivalent SmGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Sm–Ga bond distances ranging from 3.04–3.09 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 2.50 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaSm4Ga8 cuboctahedra and faces with eight equivalent SmGa12 cuboctahedra. There are four shorter (2.41 Å) and two longer (2.46 Å) Co–Ga bond lengths. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Sm, one Co, and four Ga atoms. All Ga–Ga bond lengths are 2.86 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Sm, one Co, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded to four equivalent Sm and eight Ga atoms to form distorted GaSm4Ga8 cuboctahedra that share corners with four equivalent GaSm4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent SmGa12 cuboctahedra, a faceface with one GaSm4Ga8 cuboctahedra, and faces with four equivalent SmGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. All Ga–Ga bond lengths are 3.05 Å. In the fourth 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 2.56–3.05 Å. In the fifth 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 3.04 Å. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the sixth 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 2.56–3.05 Å. In the seventh 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 3.04 Å. There are a spread of Ga–Ga bond distances ranging from 2.56–3.05 Å. In the eighth 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 3.04 Å. There are one shorter (2.86 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms. In the tenth 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 3.04 Å. There are one shorter (2.86 Å) and one longer (3.05 Å) Ga–Ga bond lengths. In the eleventh Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Co, and seven Ga atoms.