Materials Data on ZrCuH8(O2F3)2 by Materials Project
ZrCuH8(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZrCuH8(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Zr4+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.34 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Cu2+ atom.