Materials Data on Sm2Ga9Ru5 by Materials Project

Abstract

Sm2Ru5Ga9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the third Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.44–2.97 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. In the third Ru site, Ru is bonded to four Sm and eight Ga atoms to form RuSm4Ga8 cuboctahedra that share corners with four equivalent RuSm4Ga8 cuboctahedra, edges with four equivalent GaSm4Ru2 octahedra, and faces with four SmGa10Ru2 cuboctahedra. All Ru–Ga bond lengths are 2.76 Å. In the fourth Ru site, Ru is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.44–2.97 Å. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. In the sixth Ru site, Ru is bonded to four Sm and eight Ga atoms to form RuSm4Ga8 cuboctahedra that share corners with four equivalent RuSm4Ga8 cuboctahedra, edges with four equivalent GaSm4Ru2 octahedra, and faces with four SmGa10Ru2 cuboctahedra. All Ru–Ga bond lengths are 2.76 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two Sm, five Ru, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four Sm and two Ru atoms to form GaSm4Ru2 octahedra that share corners with four equivalent GaSm4Ru2 octahedra and edges with four equivalent RuSm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two Sm, five Ru, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.82 Å) Ga–Ga bond lengths.