Materials Data on Zr6FeS2 by Materials Project

Abstract

Zr6FeS2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to one Fe and two S atoms. The Zr–Fe bond length is 2.97 Å. There are one shorter (2.80 Å) and one longer (2.94 Å) Zr–S bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to one Fe and four S atoms. The Zr–Fe bond length is 3.23 Å. All Zr–S bond lengths are 2.65 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent Fe and one S atom. Both Zr–Fe bond lengths are 2.60 Å. The Zr–S bond length is 2.84 Å. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent S atoms. Both Zr–Fe bond lengths are 2.64 Å. Both Zr–S bond lengths are 2.76 Å. In the fifth Zr site, Zr is bonded to two equivalent Fe and three S atoms to form distorted edge-sharing ZrFe2S3 trigonal bipyramids. Both Zr–Fe bond lengths are 2.63 Å. There are one shorter (2.68 Å) and two longer (2.74 Å) Zr–S bond lengths. In the sixth Zr site, Zr is bonded in a 3-coordinate geometry to one Fe and three S atoms. The Zr–Fe bond length is 3.13 Å. There are one shorter (2.66 Å) and two longer (2.70 Å) Zr–S bond lengths. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. There are two inequivalent S sites. In the first S site, S is bonded in a 7-coordinate geometry to seven Zr atoms. In the second S site, S is bonded in a 8-coordinate geometry to eight Zr atoms.