Materials Data on Mn3V17Si12 by Materials Project

Abstract

V17Mn3Si12 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of V–Si bond distances ranging from 2.47–2.72 Å. In the second V2+ site, V2+ is bonded in a 7-coordinate geometry to six Si+3.33- atoms. There are a spread of V–Si bond distances ranging from 2.48–2.70 Å. In the third V2+ site, V2+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of V–Si bond distances ranging from 2.49–2.72 Å. In the fourth V2+ site, V2+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of V–Si bond distances ranging from 2.46–2.70 Å. In the fifth V2+ site, V2+ is bonded in a distorted hexagonal planar geometry to two equivalent Mn2+ and four Si+3.33- atoms. Both V–Mn bond lengths are 2.36 Å. There are two shorter (2.46 Å) and two longer (2.48 Å) V–Si bond lengths. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four Si+3.33- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Mn–Mn bond lengths. There are two shorter (2.40 Å) and two longer (2.42 Å) Mn–Si bond lengths. In the second Mn2+ site, Mn2+ is bonded in a distorted hexagonal planar geometry to two equivalent V2+ and four Si+3.33- atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to two equivalent Mn2+ and four Si+3.33- atoms. There are two shorter (2.40 Å) and two longer (2.42 Å) Mn–Si bond lengths. There are five inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to eight V2+ and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.36 Å. In the second Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to nine V2+ and one Mn2+ atom. In the third Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to eight V2+ and two Mn2+ atoms. In the fourth Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to nine V2+ and one Mn2+ atom. In the fifth Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to eight V2+ and two Mn2+ atoms.