Materials Data on V9GaSiGe by Materials Project

Abstract

V9GaGeSi crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are twelve inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.66 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) V–V bond lengths. Both V–Ga bond lengths are 2.66 Å. Both V–Ge bond lengths are 2.67 Å. In the third V site, V is bonded in a 6-coordinate geometry to two V and four Si atoms. There are one shorter (2.33 Å) and one longer (2.36 Å) V–V bond lengths. There are two shorter (2.65 Å) and two longer (2.67 Å) V–Si bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ga, and three Si atoms. There are one shorter (2.32 Å) and one longer (2.45 Å) V–V bond lengths. The V–Ga bond length is 2.69 Å. There are one shorter (2.62 Å) and two longer (2.65 Å) V–Si bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two Ga, and two equivalent Ge atoms. There are one shorter (2.34 Å) and one longer (2.42 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.66 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ga, two equivalent Ge, and one Si atom. There are one shorter (2.38 Å) and one longer (2.39 Å) V–V bond lengths. The V–Ga bond length is 2.68 Å. Both V–Ge bond lengths are 2.66 Å. The V–Si bond length is 2.61 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, one Ge, and one Si atom. There are one shorter (2.37 Å) and one longer (2.40 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. The V–Ge bond length is 2.68 Å. The V–Si bond length is 2.61 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two Ge atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) V–V bond lengths. Both V–Ga bond lengths are 2.66 Å. Both V–Ge bond lengths are 2.66 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ge, and three Si atoms. There are one shorter (2.34 Å) and one longer (2.43 Å) V–V bond lengths. The V–Ge bond length is 2.68 Å. There are one shorter (2.62 Å) and two longer (2.65 Å) V–Si bond lengths. In the tenth V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Si atoms. Both V–Ga bond lengths are 2.67 Å. Both V–Si bond lengths are 2.65 Å. In the eleventh V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.66 Å. In the twelfth V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ge, and two equivalent Si atoms. Both V–Ge bond lengths are 2.66 Å. Both V–Si bond lengths are 2.65 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share an edgeedge with one SiV12 cuboctahedra, edges with five GaV12 cuboctahedra, faces with four equivalent GeV12 cuboctahedra, and faces with four equivalent SiV12 cuboctahedra. In the second Ga site, Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share an edgeedge with one SiV12 cuboctahedra, edges with five GaV12 cuboctahedra, and faces with eight GeV12 cuboctahedra. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share an edgeedge with one SiV12 cuboctahedra, edges with five GeV12 cuboctahedra, and faces with eight GaV12 cuboctahedra. In the second Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share an edgeedge with one SiV12 cuboctahedra, edges with five GeV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent SiV12 cuboctahedra. There are two inequivalent Si sites. In the first Si site, Si is bonded to twelve V atoms to form SiV12 cuboctahedra that share edges with two GaV12 cuboctahedra, edges with four equivalent SiV12 cuboctahedra, faces with four equivalent GeV12 cuboctahedra, and faces with four equivalent SiV12 cuboctahedra. In the second Si site, Si is bonded to twelve V atoms to form SiV12 cuboctahedra that share edges with two GeV12 cuboctahedra, edges with four equivalent SiV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent SiV12 cuboctahedra.