DOE OSTI2020
Zr2Cr2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two F atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Zr–F bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.36 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to one Cr and three F atoms. The Zr–Cr bond length is 2.83 Å. There are one shorter (2.24 Å) and two longer (2.45 Å) Zr–F bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.06 Å) Cr–F bond lengths. In the second Cr site, Cr is bonded in a distorted single-bond geometry to one F atom. The Cr–F bond length is 2.14 Å. In the third Cr site, Cr is bonded in a distorted single-bond geometry to one Zr atom. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Zr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Zr and one Cr atom. 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 distorted trigonal planar geometry to two Zr and one Cr atom.