Materials Data on Zr2Cr2F3 by Materials Project

Zr2Cr2F3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr2Cr2F3 sheet oriented in the (2, 0, -1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a bent 120 degrees geometry to two F atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Zr–F bond lengths. In the second Zr site, Zr is bonded in a 2-coordinate geometry to three F atoms. There are a spread of Zr–F bond distances ranging from 2.16–2.48 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.45 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two F atoms. Both Cr–F bond lengths are 2.02 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one F atom. The Cr–F bond length is 2.11 Å. In the third Cr site, Cr is bonded in a 2-coordinate geometry to three F atoms. There are two shorter (2.38 Å) and one longer (2.62 Å) Cr–F bond lengths. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three Zr and one Cr atom. In the second F site, F is bonded in a distorted trigonal planar geometry to one Zr and two Cr atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Zr and one Cr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Zr and one Cr atom.