Materials Data on Sm15(Ga11Ni13)4 by Materials Project

Abstract

Sm15Ni52Ga44 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ga atoms. There are nine shorter (3.11 Å) and three longer (3.16 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to fifteen Ni and three equivalent Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.95–3.31 Å. All Sm–Ga bond lengths are 3.20 Å. In the third Sm site, Sm is bonded in a 9-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.96–3.19 Å. There are three shorter (3.46 Å) and three longer (3.56 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to twenty Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.08–3.45 Å. In the fifth Sm site, Sm is bonded in a 6-coordinate geometry to twelve Ni and seven Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.16 Å. There are a spread of Sm–Ga bond distances ranging from 3.07–3.44 Å. In the sixth Sm site, Sm is bonded in a 1-coordinate geometry to four Ni and fifteen Ga atoms. There are one shorter (2.95 Å) and three longer (3.46 Å) Sm–Ni bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.13–3.43 Å. In the seventh Sm site, Sm is bonded in a 3-coordinate geometry to twelve Ni and six Ga atoms. There are a spread of Sm–Ni bond distances ranging from 2.94–3.12 Å. There are three shorter (3.14 Å) and three longer (3.34 Å) Sm–Ga bond lengths. In the eighth Sm site, Sm is bonded in a 8-coordinate geometry to fourteen Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.80–3.19 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three Sm, six Ni, and three Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.93 Å. There are a spread of Ni–Ga bond distances ranging from 2.42–2.50 Å. In the second Ni site, Ni is bonded to four Sm and eight Ni atoms to form NiSm4Ni8 cuboctahedra that share corners with four equivalent GaSm4Ga2Ni6 cuboctahedra, a faceface with one GaSm4Ga2Ni6 cuboctahedra, and faces with four equivalent NiSm4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.60 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Sm and six Ni atoms. Both Ni–Ni bond lengths are 2.39 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to two Sm, seven Ni, and two Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.85 Å. There are one shorter (2.46 Å) and one longer (2.65 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to three Sm and six Ni atoms. In the sixth Ni site, Ni is bonded in a 1-coordinate geometry to one Sm, ten Ni, and three equivalent Ga atoms. There are one shorter (2.55 Å) and three longer (2.91 Å) Ni–Ni bond lengths. All Ni–Ga bond lengths are 2.59 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sm, six Ni, and four Ga atoms. All Ni–Ga bond lengths are 2.45 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to two Sm, six equivalent Ni, and six Ga atoms. There are three shorter (2.54 Å) and three longer (2.81 Å) Ni–Ga bond lengths. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Sm and eight Ga atoms. There are four shorter (2.32 Å) and four longer (2.77 Å) Ni–Ga bond lengths. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm, eight Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three Sm, two equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.69 Å. In the third Ga site, Ga is bonded to four Sm, six Ni, and two equivalent Ga atoms to form distorted GaSm4Ga2Ni6 cuboctahedra that share corners with eight equivalent NiSm4Ni8 cuboctahedra, faces with two equivalent NiSm4Ni8 cuboctahedra, and faces with four equivalent GaSm4Ga2Ni6 cuboctahedra. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Sm, two equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.66 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Sm, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.92 Å. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Sm, one Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.91 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to two Sm, three Ni, and seven Ga atoms. There are two shorter (2.66 Å) and one longer (3.01 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Sm and twelve Ga atoms. All Ga–Ga bond lengths are 3.09 Å. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to two Sm, two equivalent Ni, and five Ga atoms. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to two Sm and twelve Ga atoms. The Ga–Sm bond length is 3.44 Å. There are a spread of Ga–Ga bond distances ranging from 2.91–3.09 Å.