Materials Data on Zr3Fe2Si3 by Materials Project

Abstract

Zr3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.77–2.88 Å. In the second Zr2+ site, Zr2+ is bonded to five Si4- atoms to form ZrSi5 trigonal bipyramids that share corners with four equivalent FeSi4 tetrahedra, corners with six equivalent ZrSi5 trigonal bipyramids, and edges with four equivalent FeSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.72–3.06 Å. Fe3+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with three equivalent FeSi4 tetrahedra, corners with two equivalent ZrSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, and edges with two equivalent ZrSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.27–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr2+, three equivalent Fe3+, and one Si4- atom. The Si–Si bond length is 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr2+ and two equivalent Fe3+ atoms.