Materials Data on V10(SiGe)3 by Materials Project

Abstract

V10(GeSi)3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two equivalent Ge and four Si atoms. Both V–Ge bond lengths are 2.60 Å. There are a spread of V–Si bond distances ranging from 2.49–2.74 Å. In the second V site, V is bonded in a 6-coordinate geometry to three Ge and three equivalent Si atoms. There are one shorter (2.53 Å) and two longer (2.60 Å) V–Ge bond lengths. There are one shorter (2.49 Å) and two longer (2.73 Å) V–Si bond lengths. In the third V site, V is bonded in a 6-coordinate geometry to four Ge and two Si atoms. There are two shorter (2.59 Å) and two longer (2.74 Å) V–Ge bond lengths. There are one shorter (2.49 Å) and one longer (2.54 Å) V–Si bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to three Ge and three Si atoms. There are one shorter (2.56 Å) and two longer (2.60 Å) V–Ge bond lengths. There are one shorter (2.47 Å) and two longer (2.74 Å) V–Si bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ge, and three Si atoms. There are one shorter (2.38 Å) and one longer (2.43 Å) V–V bond lengths. The V–Ge bond length is 2.56 Å. There are one shorter (2.51 Å) and two longer (2.52 Å) V–Si bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to eight V and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.41 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten V atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten V atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten V atoms.