Materials Data on Sm2Ga9NiGe2 by Materials Project

Abstract

Sm2NiGa9Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to ten Ga and four Ge atoms. There are four shorter (3.29 Å) and six longer (3.30 Å) Sm–Ga bond lengths. There are two shorter (3.01 Å) and two longer (3.18 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 2-coordinate geometry to ten Ga and four Ge atoms. There are four shorter (3.29 Å) and six longer (3.30 Å) Sm–Ga bond lengths. There are two shorter (3.01 Å) and two longer (3.18 Å) Sm–Ge bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to two Sm, two Ni, three Ga, and two Ge atoms. There are one shorter (2.62 Å) and two longer (2.78 Å) Ga–Ga bond lengths. There are one shorter (2.68 Å) and one longer (2.88 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to two Sm, two Ni, three Ga, and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Ga–Ga bond lengths. There are one shorter (2.68 Å) and one longer (2.88 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to two Sm, two Ni, three Ga, and two Ge atoms. There are one shorter (2.62 Å) and one longer (2.78 Å) Ga–Ga bond lengths. There are one shorter (2.68 Å) and one longer (2.88 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to two Sm, two Ni, three Ga, and two Ge atoms. Both Ga–Sm bond lengths are 3.29 Å. There are one shorter (2.62 Å) and two longer (2.78 Å) Ga–Ga bond lengths. There are one shorter (2.68 Å) and one longer (2.88 Å) Ga–Ge bond lengths. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to two Sm and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.64 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Sm, four equivalent Ga, and one Ge atom. The Ga–Ge bond length is 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sm and five Ga atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Sm and four Ga atoms.