Materials Data on Ti2Mn4Si5 by Materials Project

Abstract

Ti2Mn4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ti2+ is bonded in a 8-coordinate geometry to two equivalent Ti2+ and six Si+2.40- atoms. Both Ti–Ti bond lengths are 2.42 Å. There are a spread of Ti–Si bond distances ranging from 2.54–2.57 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mn–Si bond distances ranging from 2.45–2.99 Å. In the second Mn2+ site, Mn2+ is bonded to seven Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing MnSi7 pentagonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.28–2.64 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to eight Mn2+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to two equivalent Ti2+ and five Mn2+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ti2+ and five Mn2+ atoms.