Materials Data on ZrFeSi2 by Materials Project

Abstract

ZrFeSi2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to four Fe and seven Si atoms. There are two shorter (3.01 Å) and two longer (3.04 Å) Zr–Fe bond lengths. There are a spread of Zr–Si bond distances ranging from 2.69–2.88 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Fe and eight Si atoms. Both Zr–Fe bond lengths are 2.93 Å. There are a spread of Zr–Si bond distances ranging from 2.72–2.87 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.95 Å) and two longer (3.07 Å) Zr–Fe bond lengths. There are a spread of Zr–Si bond distances ranging from 2.77–2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Zr and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.51 Å. In the second Fe site, Fe is bonded to four Zr, two equivalent Fe, and six Si atoms to form a mixture of distorted face, edge, and corner-sharing FeZr4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.43–2.48 Å. In the third Fe site, Fe is bonded to four Zr, two equivalent Fe, and six Si atoms to form a mixture of distorted face, edge, and corner-sharing FeZr4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.57 Å. There are four shorter (2.41 Å) and two longer (2.46 Å) Fe–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four Zr and four Fe atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to three Zr, three Fe, and one Si atom. The Si–Si bond length is 2.36 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Zr, three Fe, and one Si atom. In the fourth Si site, Si is bonded in a 12-coordinate geometry to four Zr, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Zr, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.57 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Zr and four Fe atoms.